From e36029293a872266d5b4329952db2459d7679254 Mon Sep 17 00:00:00 2001 From: Wengen Ouyang Date: Sat, 4 Dec 2021 17:38:29 +0200 Subject: [PATCH] update documentation and examples --- doc/src/pair_sw.rst | 40 +- examples/sw/log.27Oct21.mos2_sw_mod.g++.4 | 104 --- examples/sw/single_layer_MoS2.data | 781 ------------------ examples/sw/tmd.sw.mod | 1 - examples/{sw => threebody}/in.mos2.sw.mod | 2 +- .../log.27Oct21.mos2_sw_mod.g++.1 | 36 +- examples/threebody/single_layer_MoS2.data | 781 ++++++++++++++++++ examples/threebody/tmd.sw.mod | 143 ++++ 8 files changed, 968 insertions(+), 920 deletions(-) delete mode 100644 examples/sw/log.27Oct21.mos2_sw_mod.g++.4 delete mode 100644 examples/sw/single_layer_MoS2.data delete mode 120000 examples/sw/tmd.sw.mod rename examples/{sw => threebody}/in.mos2.sw.mod (97%) rename examples/{sw => threebody}/log.27Oct21.mos2_sw_mod.g++.1 (72%) create mode 100644 examples/threebody/single_layer_MoS2.data create mode 120000 examples/threebody/tmd.sw.mod diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index 9bdf4735a3..c515428819 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -67,14 +67,26 @@ where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a three-body term. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance :math:`a `\sigma`. +The *sw/mod* style is designed for simulations of materials when +distinguishing three-body angles are necessary, such as borophene +and transition metal dichalcogenide, which cannot be described +by the original code for the Stillinger-Weber potential. +For instance, there are several types of angles around each Mo atom in `MoS_2`, +and some unnecessary angle types should be excluded in the three-body interaction. +Such exclusion may be realized by selecting proper angle types directly. +The exclusion of unnecessary angles is achieved here by the cut-off function (`f_C(\delta)`), +which induces only minimum modifications for LAMMPS. + +Validation, benchmark tests, and applications of the *sw/mod* style +can be found in :ref:`(Jiang_1) ` and :ref:`(Jiang_2) `. + The *sw/mod* style computes the energy E of a system of atoms, whose potential function is mostly the same as the Stillinger-Weber potential. The only modification -is in the three-body term, where :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}` -is modified with the following function: +is in the three-body term, where the value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}` +used in the original energy and force expression is scaled by a switching factor `f_C(\delta)`: .. math:: - \delta = \delta f_C(\delta) f_C(\delta) & = \left\{ \begin{array} {r@{\quad:\quad}l} 1 & \lvert \delta \rvert < \delta_1 \\ \frac{1}{2} + \frac{1}{2} \cos \left( \pi \frac{\lvert \delta \rvert - \delta_1}{\delta_2 - \delta_1} \right) & @@ -82,14 +94,22 @@ is modified with the following function: 0 & \vert \delta \rvert > \delta_2 \end{array} \right. \\ -The *sw/mod* style is designed for simulations of materials when -distinguishing three-body angles are necessary, such as borophene -and transition metal dichalcogenide, which cannot be described -by the original code for the Stillinger-Weber potential. Validation, -benchmark tests, and applications of the *sw/mod* style can be found in -:ref:`(Jiang_1) ` and :ref:`(Jiang_2) `. - +This cut-off function decreases smoothly from 1 to 0 over the range [`delta_1`, `delta_2`]. +This smoothly turns off the energy and force contributions for `\lvert \delta \rvert > deltai_2`. +It is suggested that `delta_1` and `delta_2` to be the value around +`0.5 \lvert \cos \left( \theta_1 \right) - \cos \left( \theta_2 \right) \rvert`, +with `theta_1` and `theta_2` as the different types of angles around an atom. For borophene and transition metal dichalcogenide, `\delta_1 = 0.25` and `\delta_2 = 0.35`. +This value enables the cut-off function to exclude unnecessary angles in the three-body SW terms. + +.. note:: + + The cut-off function is just to be used as a technique to exclude some unnecessary angles, + and it has no physical meaning. It should be noted that the force and potential are inconsistent + with each other in the decaying range of the cut-off function, as the angle dependence for the + cut-off function is not implemented in the force (first derivation of potential). + However, the angle variation is much smaller than the given threshhold value for actual simulations, + so the inconsistency between potential and force can be neglected in actual simulations. Only a single pair_coeff command is used with the *sw* and *sw/mod* styles which specifies a Stillinger-Weber potential file with parameters for all diff --git a/examples/sw/log.27Oct21.mos2_sw_mod.g++.4 b/examples/sw/log.27Oct21.mos2_sw_mod.g++.4 deleted file mode 100644 index ee9895bfc5..0000000000 --- a/examples/sw/log.27Oct21.mos2_sw_mod.g++.4 +++ /dev/null @@ -1,104 +0,0 @@ -LAMMPS (27 Oct 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# monolayer MoS2 -units metal -boundary p p f -processors * * 1 - -atom_style full -read_data single_layer_MoS2.data -Reading data file ... - triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 768 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds - -mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg -mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg - -########################## Define potentials ################################ -pair_style sw/mod -pair_coeff * * tmd.sw.mod Mo S S -Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 -######################################################################### - -### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 - -############################ - -# Output -thermo 500 -thermo_style custom step etotal pe ke temp -thermo_modify lost warn - -###### Run molecular dynamics ###### -fix thermostat all nve -run 5000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.158796 - ghost atom cutoff = 5.158796 - binsize = 2.579398, bins = 30 18 78 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair sw/mod, perpetual - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.360 | 6.360 | 6.360 Mbytes -Step TotEng PotEng KinEng Temp - 0 -899.28605 -929.02881 29.742759 300 - 500 -899.28626 -922.45519 23.168929 233.69313 - 1000 -899.29247 -925.86547 26.573002 268.02828 - 1500 -899.27957 -916.95478 17.675214 178.28084 - 2000 -899.28171 -918.38728 19.105573 192.70814 - 2500 -899.28732 -922.50423 23.21691 234.17709 - 3000 -899.28195 -918.74112 19.459174 196.27473 - 3500 -899.27944 -918.03105 18.751604 189.13784 - 4000 -899.28397 -920.50737 21.223397 214.06955 - 4500 -899.28386 -919.79154 20.507685 206.85053 - 5000 -899.28077 -918.78947 19.508698 196.77425 -Loop time of 0.741432 on 4 procs for 5000 steps with 768 atoms - -Performance: 582.656 ns/day, 0.041 hours/ns, 6743.708 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.64552 | 0.65764 | 0.66951 | 1.4 | 88.70 -Bond | 0.00027894 | 0.00029732 | 0.00031402 | 0.0 | 0.04 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.054789 | 0.066165 | 0.078466 | 4.3 | 8.92 -Output | 0.00010959 | 0.00011859 | 0.00013564 | 0.0 | 0.02 -Modify | 0.0083096 | 0.0085094 | 0.0087577 | 0.2 | 1.15 -Other | | 0.008697 | | | 1.17 - -Nlocal: 192.000 ave 194 max 190 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 194.000 ave 196 max 192 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 5120.00 ave 5170 max 5070 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 20480 -Ave neighs/atom = 26.666667 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/sw/single_layer_MoS2.data b/examples/sw/single_layer_MoS2.data deleted file mode 100644 index 07bca1e4c2..0000000000 --- a/examples/sw/single_layer_MoS2.data +++ /dev/null @@ -1,781 +0,0 @@ - Single layer MoS2 - - 768 atoms - - 3 atom types - - 0.0000000000000000 51.1523200000000177 xlo xhi - 0.0000000000000000 44.2992085825108320 ylo yhi - -100.0000000000000000 100.0000000000000000 zlo zhi - 25.5761600000000088 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70.334440000000024 38.761807509696978 1.596930000000000 - 765 1 1 0.52 70.334440000000024 40.607607867301596 0.000000000000000 - 766 1 2 -0.26 71.932950000000025 41.530508046103905 -1.596930000000000 - 767 1 3 -0.26 71.932950000000025 41.530508046103905 1.596930000000000 - 768 1 1 0.52 71.932950000000025 43.376308403708523 0.000000000000000 diff --git a/examples/sw/tmd.sw.mod b/examples/sw/tmd.sw.mod deleted file mode 120000 index 0affacdd40..0000000000 --- a/examples/sw/tmd.sw.mod +++ /dev/null @@ -1 +0,0 @@ -../../potentials/tmd.sw.mod \ No newline at end of file diff --git a/examples/sw/in.mos2.sw.mod b/examples/threebody/in.mos2.sw.mod similarity index 97% rename from examples/sw/in.mos2.sw.mod rename to examples/threebody/in.mos2.sw.mod index 8fc0991d7f..d5ddd356e0 100644 --- a/examples/sw/in.mos2.sw.mod +++ b/examples/threebody/in.mos2.sw.mod @@ -3,7 +3,7 @@ units metal boundary p p f processors * * 1 -atom_style full +atom_style atomic read_data single_layer_MoS2.data mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg diff --git a/examples/sw/log.27Oct21.mos2_sw_mod.g++.1 b/examples/threebody/log.27Oct21.mos2_sw_mod.g++.1 similarity index 72% rename from examples/sw/log.27Oct21.mos2_sw_mod.g++.1 rename to examples/threebody/log.27Oct21.mos2_sw_mod.g++.1 index 2ecce024aa..4dda8e9d1c 100644 --- a/examples/sw/log.27Oct21.mos2_sw_mod.g++.1 +++ b/examples/threebody/log.27Oct21.mos2_sw_mod.g++.1 @@ -4,22 +4,14 @@ units metal boundary p p f processors * * 1 -atom_style full +atom_style atomic read_data single_layer_MoS2.data Reading data file ... triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid reading atoms ... 768 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.043 seconds mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg @@ -53,10 +45,10 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw/mod, perpetual attributes: full, newton on - pair build: full/bin + pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.538 | 6.538 | 6.538 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.466 | 3.466 | 3.466 Mbytes Step TotEng PotEng KinEng Temp 0 -899.28605 -929.02881 29.742759 300 500 -899.28626 -922.45519 23.168929 233.69313 @@ -69,21 +61,20 @@ Step TotEng PotEng KinEng Temp 4000 -899.28397 -920.50737 21.223397 214.06955 4500 -899.28386 -919.79154 20.507685 206.85053 5000 -899.28077 -918.78947 19.508698 196.77425 -Loop time of 3.13658 on 1 procs for 5000 steps with 768 atoms +Loop time of 5.84317 on 1 procs for 5000 steps with 768 atoms -Performance: 137.730 ns/day, 0.174 hours/ns, 1594.094 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 73.932 ns/day, 0.325 hours/ns, 855.700 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.0504 | 3.0504 | 3.0504 | 0.0 | 97.25 -Bond | 0.00073783 | 0.00073783 | 0.00073783 | 0.0 | 0.02 +Pair | 5.6796 | 5.6796 | 5.6796 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013033 | 0.013033 | 0.013033 | 0.0 | 0.42 -Output | 0.00081458 | 0.00081458 | 0.00081458 | 0.0 | 0.03 -Modify | 0.048235 | 0.048235 | 0.048235 | 0.0 | 1.54 -Other | | 0.02334 | | | 0.74 +Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.45 +Output | 0.0014959 | 0.0014959 | 0.0014959 | 0.0 | 0.03 +Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 1.55 +Other | | 0.04524 | | | 0.77 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -96,7 +87,6 @@ Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 26.666667 -Ave special neighs/atom = 0.0000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:06 diff --git a/examples/threebody/single_layer_MoS2.data b/examples/threebody/single_layer_MoS2.data new file mode 100644 index 0000000000..e68230987c --- /dev/null +++ b/examples/threebody/single_layer_MoS2.data @@ -0,0 +1,781 @@ + Single layer MoS2 + + 768 atoms + + 3 atom types + + 0.0000000000000000 51.1523200000000177 xlo xhi + 0.0000000000000000 44.2992085825108320 ylo yhi + -100.0000000000000000 100.0000000000000000 zlo zhi + 25.5761600000000088 0.0000000000000000 0.0000000000000000 xy xz yz + + Atoms + + 1 2 0.000000000000000 0.000000000000000 -1.596930000000000 + 2 3 0.000000000000000 0.000000000000000 1.596930000000000 + 3 1 0.000000000000000 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70.334440000000024 38.761807509696978 -1.596930000000000 + 764 3 70.334440000000024 38.761807509696978 1.596930000000000 + 765 1 70.334440000000024 40.607607867301596 0.000000000000000 + 766 2 71.932950000000025 41.530508046103905 -1.596930000000000 + 767 3 71.932950000000025 41.530508046103905 1.596930000000000 + 768 1 71.932950000000025 43.376308403708523 0.000000000000000 diff --git a/examples/threebody/tmd.sw.mod b/examples/threebody/tmd.sw.mod new file mode 120000 index 0000000000..b88390ee26 --- /dev/null +++ b/examples/threebody/tmd.sw.mod @@ -0,0 +1,143 @@ +# DATE: 2018-03-26 UNITS: metal CONTRIBUTOR: Jin-Wu Jiang jwjiang5918@hotmail.com +# CITATION: J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019). +# The Stillinger-Weber parameters, for transition-metal dichalcogenide (TMD) lateral heterostructures. +# M = Mo, W; X = S, Se, Te + +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol + +# M-X-X terms +Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0 +Mo Se Se 1.000 0.913 3.672 32.526 1.000 0.143 5.737 27.084 4 0 0.0 +Mo Te Te 1.000 0.880 4.097 23.705 1.000 0.143 5.086 40.810 4 0 0.0 +W S S 1.000 0.889 3.558 37.687 1.000 0.143 5.664 24.525 4 0 0.0 +W Se Se 1.000 0.706 4.689 25.607 1.000 0.143 5.476 65.662 4 0 0.0 +W Te Te 1.000 0.778 4.632 21.313 1.000 0.143 4.326 62.148 4 0 0.0 +# X-M-M terms +S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0 +S W W 1.000 0.889 3.558 33.553 1.000 0.143 5.664 24.525 4 0 0.0 +Se Mo Mo 1.000 0.913 3.672 27.079 1.000 0.143 5.737 27.084 4 0 0.0 +Se W W 1.000 0.706 4.689 23.218 1.000 0.143 5.476 65.662 4 0 0.0 +Te Mo Mo 1.000 0.880 4.097 20.029 1.000 0.143 5.086 40.810 4 0 0.0 +Te W W 1.000 0.778 4.632 17.370 1.000 0.143 4.326 62.148 4 0 0.0 +# M-X1-X2 terms +Mo S Se 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0 +Mo S Te 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Se S 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Se Te 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Te S 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Te Se 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0 +W S Se 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0 +W S Te 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0 +W Se S 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0 +W Se Te 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0 +W Te S 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0 +W Te Se 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0 +# X-M1-M2 terms +S Mo W 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0 +S W Mo 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0 +Se Mo W 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0 +Se W Mo 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0 +Te Mo W 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0 +Te W Mo 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0 +# zero terms +Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Te Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0