update documentation and examples
This commit is contained in:
Wengen Ouyang
@ -67,14 +67,26 @@ where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
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three-body term. The summations in the formula are over all neighbors J
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and K of atom I within a cutoff distance :math:`a `\sigma`.
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The *sw/mod* style is designed for simulations of materials when
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distinguishing three-body angles are necessary, such as borophene
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and transition metal dichalcogenide, which cannot be described
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by the original code for the Stillinger-Weber potential.
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For instance, there are several types of angles around each Mo atom in `MoS_2`,
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and some unnecessary angle types should be excluded in the three-body interaction.
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Such exclusion may be realized by selecting proper angle types directly.
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The exclusion of unnecessary angles is achieved here by the cut-off function (`f_C(\delta)`),
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which induces only minimum modifications for LAMMPS.
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Validation, benchmark tests, and applications of the *sw/mod* style
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can be found in :ref:`(Jiang_1) <Jiang1>` and :ref:`(Jiang_2) <Jiang2>`.
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The *sw/mod* style computes the energy E of a system of atoms, whose potential
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function is mostly the same as the Stillinger-Weber potential. The only modification
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is in the three-body term, where :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}`
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is modified with the following function:
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is in the three-body term, where the value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}`
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used in the original energy and force expression is scaled by a switching factor `f_C(\delta)`:
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.. math::
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\delta = \delta f_C(\delta)
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f_C(\delta) & = \left\{ \begin{array} {r@{\quad:\quad}l}
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1 & \lvert \delta \rvert < \delta_1 \\
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\frac{1}{2} + \frac{1}{2} \cos \left( \pi \frac{\lvert \delta \rvert - \delta_1}{\delta_2 - \delta_1} \right) &
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@ -82,14 +94,22 @@ is modified with the following function:
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0 & \vert \delta \rvert > \delta_2
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\end{array} \right. \\
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The *sw/mod* style is designed for simulations of materials when
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distinguishing three-body angles are necessary, such as borophene
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and transition metal dichalcogenide, which cannot be described
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by the original code for the Stillinger-Weber potential. Validation,
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benchmark tests, and applications of the *sw/mod* style can be found in
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:ref:`(Jiang_1) <Jiang1>` and :ref:`(Jiang_2) <Jiang2>`.
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This cut-off function decreases smoothly from 1 to 0 over the range [`delta_1`, `delta_2`].
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This smoothly turns off the energy and force contributions for `\lvert \delta \rvert > deltai_2`.
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It is suggested that `delta_1` and `delta_2` to be the value around
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`0.5 \lvert \cos \left( \theta_1 \right) - \cos \left( \theta_2 \right) \rvert`,
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with `theta_1` and `theta_2` as the different types of angles around an atom.
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For borophene and transition metal dichalcogenide, `\delta_1 = 0.25` and `\delta_2 = 0.35`.
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This value enables the cut-off function to exclude unnecessary angles in the three-body SW terms.
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.. note::
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The cut-off function is just to be used as a technique to exclude some unnecessary angles,
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and it has no physical meaning. It should be noted that the force and potential are inconsistent
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with each other in the decaying range of the cut-off function, as the angle dependence for the
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cut-off function is not implemented in the force (first derivation of potential).
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However, the angle variation is much smaller than the given threshhold value for actual simulations,
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so the inconsistency between potential and force can be neglected in actual simulations.
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Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
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which specifies a Stillinger-Weber potential file with parameters for all
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@ -1,104 +0,0 @@
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LAMMPS (27 Oct 2021)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# monolayer MoS2
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units metal
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boundary p p f
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processors * * 1
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atom_style full
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read_data single_layer_MoS2.data
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Reading data file ...
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triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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768 atoms
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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read_data CPU = 0.005 seconds
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mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
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mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
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########################## Define potentials ################################
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pair_style sw/mod
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pair_coeff * * tmd.sw.mod Mo S S
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Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
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#########################################################################
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### Simulation settings ####
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timestep 0.001
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velocity all create 300.0 12345
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############################
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# Output
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thermo 500
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thermo_style custom step etotal pe ke temp
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thermo_modify lost warn
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###### Run molecular dynamics ######
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fix thermostat all nve
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run 5000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.158796
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ghost atom cutoff = 5.158796
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binsize = 2.579398, bins = 30 18 78
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw/mod, perpetual
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attributes: full, newton on
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pair build: full/bin
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.360 | 6.360 | 6.360 Mbytes
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Step TotEng PotEng KinEng Temp
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0 -899.28605 -929.02881 29.742759 300
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500 -899.28626 -922.45519 23.168929 233.69313
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1000 -899.29247 -925.86547 26.573002 268.02828
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1500 -899.27957 -916.95478 17.675214 178.28084
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2000 -899.28171 -918.38728 19.105573 192.70814
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2500 -899.28732 -922.50423 23.21691 234.17709
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3000 -899.28195 -918.74112 19.459174 196.27473
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3500 -899.27944 -918.03105 18.751604 189.13784
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4000 -899.28397 -920.50737 21.223397 214.06955
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4500 -899.28386 -919.79154 20.507685 206.85053
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5000 -899.28077 -918.78947 19.508698 196.77425
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Loop time of 0.741432 on 4 procs for 5000 steps with 768 atoms
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Performance: 582.656 ns/day, 0.041 hours/ns, 6743.708 timesteps/s
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99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.64552 | 0.65764 | 0.66951 | 1.4 | 88.70
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Bond | 0.00027894 | 0.00029732 | 0.00031402 | 0.0 | 0.04
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.054789 | 0.066165 | 0.078466 | 4.3 | 8.92
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Output | 0.00010959 | 0.00011859 | 0.00013564 | 0.0 | 0.02
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Modify | 0.0083096 | 0.0085094 | 0.0087577 | 0.2 | 1.15
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Other | | 0.008697 | | | 1.17
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Nlocal: 192.000 ave 194 max 190 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 194.000 ave 196 max 192 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 5120.00 ave 5170 max 5070 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Total # of neighbors = 20480
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Ave neighs/atom = 26.666667
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Ave special neighs/atom = 0.0000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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@ -1,781 +0,0 @@
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Single layer MoS2
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768 atoms
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3 atom types
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0.0000000000000000 51.1523200000000177 xlo xhi
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0.0000000000000000 44.2992085825108320 ylo yhi
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-100.0000000000000000 100.0000000000000000 zlo zhi
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25.5761600000000088 0.0000000000000000 0.0000000000000000 xy xz yz
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Atoms
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1 1 2 -0.26 0.000000000000000 0.000000000000000 -1.596930000000000
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2 1 3 -0.26 0.000000000000000 0.000000000000000 1.596930000000000
|
||||
3 1 1 0.52 0.000000000000000 1.845800357604618 0.000000000000000
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4 1 2 -0.26 1.598510000000001 2.768700536406927 -1.596930000000000
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5 1 3 -0.26 1.598510000000001 2.768700536406927 1.596930000000000
|
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6 1 1 0.52 1.598510000000001 4.614500894011545 0.000000000000000
|
||||
7 1 2 -0.26 3.197020000000001 5.537401072813854 -1.596930000000000
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||||
8 1 3 -0.26 3.197020000000001 5.537401072813854 1.596930000000000
|
||||
9 1 1 0.52 3.197020000000001 7.383201430418472 0.000000000000000
|
||||
10 1 2 -0.26 4.795530000000002 8.306101609220781 -1.596930000000000
|
||||
11 1 3 -0.26 4.795530000000002 8.306101609220781 1.596930000000000
|
||||
12 1 1 0.52 4.795530000000002 10.151901966825399 0.000000000000000
|
||||
13 1 2 -0.26 6.394040000000002 11.074802145627708 -1.596930000000000
|
||||
14 1 3 -0.26 6.394040000000002 11.074802145627708 1.596930000000000
|
||||
15 1 1 0.52 6.394040000000002 12.920602503232326 0.000000000000000
|
||||
16 1 2 -0.26 7.992550000000003 13.843502682034635 -1.596930000000000
|
||||
17 1 3 -0.26 7.992550000000003 13.843502682034635 1.596930000000000
|
||||
18 1 1 0.52 7.992550000000003 15.689303039639253 0.000000000000000
|
||||
19 1 2 -0.26 9.591060000000003 16.612203218441562 -1.596930000000000
|
||||
20 1 3 -0.26 9.591060000000003 16.612203218441562 1.596930000000000
|
||||
21 1 1 0.52 9.591060000000003 18.458003576046180 0.000000000000000
|
||||
22 1 2 -0.26 11.189570000000004 19.380903754848489 -1.596930000000000
|
||||
23 1 3 -0.26 11.189570000000004 19.380903754848489 1.596930000000000
|
||||
24 1 1 0.52 11.189570000000004 21.226704112453107 0.000000000000000
|
||||
25 1 2 -0.26 12.788080000000004 22.149604291255416 -1.596930000000000
|
||||
26 1 3 -0.26 12.788080000000004 22.149604291255416 1.596930000000000
|
||||
27 1 1 0.52 12.788080000000004 23.995404648860034 0.000000000000000
|
||||
28 1 2 -0.26 14.386590000000005 24.918304827662343 -1.596930000000000
|
||||
29 1 3 -0.26 14.386590000000005 24.918304827662343 1.596930000000000
|
||||
30 1 1 0.52 14.386590000000005 26.764105185266961 0.000000000000000
|
||||
31 1 2 -0.26 15.985100000000006 27.687005364069270 -1.596930000000000
|
||||
32 1 3 -0.26 15.985100000000006 27.687005364069270 1.596930000000000
|
||||
33 1 1 0.52 15.985100000000006 29.532805721673888 0.000000000000000
|
||||
34 1 2 -0.26 17.583610000000006 30.455705900476197 -1.596930000000000
|
||||
35 1 3 -0.26 17.583610000000006 30.455705900476197 1.596930000000000
|
||||
36 1 1 0.52 17.583610000000006 32.301506258080815 0.000000000000000
|
||||
37 1 2 -0.26 19.182120000000007 33.224406436883124 -1.596930000000000
|
||||
38 1 3 -0.26 19.182120000000007 33.224406436883124 1.596930000000000
|
||||
39 1 1 0.52 19.182120000000007 35.070206794487742 0.000000000000000
|
||||
40 1 2 -0.26 20.780630000000007 35.993106973290051 -1.596930000000000
|
||||
41 1 3 -0.26 20.780630000000007 35.993106973290051 1.596930000000000
|
||||
42 1 1 0.52 20.780630000000007 37.838907330894669 0.000000000000000
|
||||
43 1 2 -0.26 22.379140000000008 38.761807509696978 -1.596930000000000
|
||||
44 1 3 -0.26 22.379140000000008 38.761807509696978 1.596930000000000
|
||||
45 1 1 0.52 22.379140000000008 40.607607867301596 0.000000000000000
|
||||
46 1 2 -0.26 23.977650000000008 41.530508046103905 -1.596930000000000
|
||||
47 1 3 -0.26 23.977650000000008 41.530508046103905 1.596930000000000
|
||||
48 1 1 0.52 23.977650000000008 43.376308403708523 0.000000000000000
|
||||
49 1 2 -0.26 3.197020000000001 0.000000000000000 -1.596930000000000
|
||||
50 1 3 -0.26 3.197020000000001 0.000000000000000 1.596930000000000
|
||||
51 1 1 0.52 3.197020000000001 1.845800357604618 0.000000000000000
|
||||
52 1 2 -0.26 4.795530000000002 2.768700536406927 -1.596930000000000
|
||||
53 1 3 -0.26 4.795530000000002 2.768700536406927 1.596930000000000
|
||||
54 1 1 0.52 4.795530000000002 4.614500894011545 0.000000000000000
|
||||
55 1 2 -0.26 6.394040000000002 5.537401072813854 -1.596930000000000
|
||||
56 1 3 -0.26 6.394040000000002 5.537401072813854 1.596930000000000
|
||||
57 1 1 0.52 6.394040000000002 7.383201430418472 0.000000000000000
|
||||
58 1 2 -0.26 7.992550000000003 8.306101609220781 -1.596930000000000
|
||||
59 1 3 -0.26 7.992550000000003 8.306101609220781 1.596930000000000
|
||||
60 1 1 0.52 7.992550000000003 10.151901966825399 0.000000000000000
|
||||
61 1 2 -0.26 9.591060000000003 11.074802145627708 -1.596930000000000
|
||||
62 1 3 -0.26 9.591060000000003 11.074802145627708 1.596930000000000
|
||||
63 1 1 0.52 9.591060000000003 12.920602503232326 0.000000000000000
|
||||
64 1 2 -0.26 11.189570000000004 13.843502682034635 -1.596930000000000
|
||||
65 1 3 -0.26 11.189570000000004 13.843502682034635 1.596930000000000
|
||||
66 1 1 0.52 11.189570000000004 15.689303039639253 0.000000000000000
|
||||
67 1 2 -0.26 12.788080000000004 16.612203218441562 -1.596930000000000
|
||||
68 1 3 -0.26 12.788080000000004 16.612203218441562 1.596930000000000
|
||||
69 1 1 0.52 12.788080000000004 18.458003576046180 0.000000000000000
|
||||
70 1 2 -0.26 14.386590000000005 19.380903754848489 -1.596930000000000
|
||||
71 1 3 -0.26 14.386590000000005 19.380903754848489 1.596930000000000
|
||||
72 1 1 0.52 14.386590000000005 21.226704112453107 0.000000000000000
|
||||
73 1 2 -0.26 15.985100000000006 22.149604291255416 -1.596930000000000
|
||||
74 1 3 -0.26 15.985100000000006 22.149604291255416 1.596930000000000
|
||||
75 1 1 0.52 15.985100000000006 23.995404648860034 0.000000000000000
|
||||
76 1 2 -0.26 17.583610000000006 24.918304827662343 -1.596930000000000
|
||||
77 1 3 -0.26 17.583610000000006 24.918304827662343 1.596930000000000
|
||||
78 1 1 0.52 17.583610000000006 26.764105185266961 0.000000000000000
|
||||
79 1 2 -0.26 19.182120000000007 27.687005364069270 -1.596930000000000
|
||||
80 1 3 -0.26 19.182120000000007 27.687005364069270 1.596930000000000
|
||||
81 1 1 0.52 19.182120000000007 29.532805721673888 0.000000000000000
|
||||
82 1 2 -0.26 20.780630000000007 30.455705900476197 -1.596930000000000
|
||||
83 1 3 -0.26 20.780630000000007 30.455705900476197 1.596930000000000
|
||||
84 1 1 0.52 20.780630000000007 32.301506258080815 0.000000000000000
|
||||
85 1 2 -0.26 22.379140000000008 33.224406436883124 -1.596930000000000
|
||||
86 1 3 -0.26 22.379140000000008 33.224406436883124 1.596930000000000
|
||||
87 1 1 0.52 22.379140000000008 35.070206794487742 0.000000000000000
|
||||
88 1 2 -0.26 23.977650000000008 35.993106973290051 -1.596930000000000
|
||||
89 1 3 -0.26 23.977650000000008 35.993106973290051 1.596930000000000
|
||||
90 1 1 0.52 23.977650000000008 37.838907330894669 0.000000000000000
|
||||
91 1 2 -0.26 25.576160000000009 38.761807509696978 -1.596930000000000
|
||||
92 1 3 -0.26 25.576160000000009 38.761807509696978 1.596930000000000
|
||||
93 1 1 0.52 25.576160000000009 40.607607867301596 0.000000000000000
|
||||
94 1 2 -0.26 27.174670000000009 41.530508046103905 -1.596930000000000
|
||||
95 1 3 -0.26 27.174670000000009 41.530508046103905 1.596930000000000
|
||||
96 1 1 0.52 27.174670000000009 43.376308403708523 0.000000000000000
|
||||
97 1 2 -0.26 6.394040000000002 0.000000000000000 -1.596930000000000
|
||||
98 1 3 -0.26 6.394040000000002 0.000000000000000 1.596930000000000
|
||||
99 1 1 0.52 6.394040000000002 1.845800357604618 0.000000000000000
|
||||
100 1 2 -0.26 7.992550000000003 2.768700536406927 -1.596930000000000
|
||||
101 1 3 -0.26 7.992550000000003 2.768700536406927 1.596930000000000
|
||||
102 1 1 0.52 7.992550000000003 4.614500894011545 0.000000000000000
|
||||
103 1 2 -0.26 9.591060000000003 5.537401072813854 -1.596930000000000
|
||||
104 1 3 -0.26 9.591060000000003 5.537401072813854 1.596930000000000
|
||||
105 1 1 0.52 9.591060000000003 7.383201430418472 0.000000000000000
|
||||
106 1 2 -0.26 11.189570000000004 8.306101609220781 -1.596930000000000
|
||||
107 1 3 -0.26 11.189570000000004 8.306101609220781 1.596930000000000
|
||||
108 1 1 0.52 11.189570000000004 10.151901966825399 0.000000000000000
|
||||
109 1 2 -0.26 12.788080000000004 11.074802145627708 -1.596930000000000
|
||||
110 1 3 -0.26 12.788080000000004 11.074802145627708 1.596930000000000
|
||||
111 1 1 0.52 12.788080000000004 12.920602503232326 0.000000000000000
|
||||
112 1 2 -0.26 14.386590000000005 13.843502682034635 -1.596930000000000
|
||||
113 1 3 -0.26 14.386590000000005 13.843502682034635 1.596930000000000
|
||||
114 1 1 0.52 14.386590000000005 15.689303039639253 0.000000000000000
|
||||
115 1 2 -0.26 15.985100000000006 16.612203218441562 -1.596930000000000
|
||||
116 1 3 -0.26 15.985100000000006 16.612203218441562 1.596930000000000
|
||||
117 1 1 0.52 15.985100000000006 18.458003576046180 0.000000000000000
|
||||
118 1 2 -0.26 17.583610000000006 19.380903754848489 -1.596930000000000
|
||||
119 1 3 -0.26 17.583610000000006 19.380903754848489 1.596930000000000
|
||||
120 1 1 0.52 17.583610000000006 21.226704112453107 0.000000000000000
|
||||
121 1 2 -0.26 19.182120000000007 22.149604291255416 -1.596930000000000
|
||||
122 1 3 -0.26 19.182120000000007 22.149604291255416 1.596930000000000
|
||||
123 1 1 0.52 19.182120000000007 23.995404648860034 0.000000000000000
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||||
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582 1 1 0.52 39.962750000000014 4.614500894011545 0.000000000000000
|
||||
583 1 2 -0.26 41.561260000000014 5.537401072813854 -1.596930000000000
|
||||
584 1 3 -0.26 41.561260000000014 5.537401072813854 1.596930000000000
|
||||
585 1 1 0.52 41.561260000000014 7.383201430418472 0.000000000000000
|
||||
586 1 2 -0.26 43.159770000000015 8.306101609220781 -1.596930000000000
|
||||
587 1 3 -0.26 43.159770000000015 8.306101609220781 1.596930000000000
|
||||
588 1 1 0.52 43.159770000000015 10.151901966825399 0.000000000000000
|
||||
589 1 2 -0.26 44.758280000000015 11.074802145627708 -1.596930000000000
|
||||
590 1 3 -0.26 44.758280000000015 11.074802145627708 1.596930000000000
|
||||
591 1 1 0.52 44.758280000000015 12.920602503232326 0.000000000000000
|
||||
592 1 2 -0.26 46.356790000000016 13.843502682034635 -1.596930000000000
|
||||
593 1 3 -0.26 46.356790000000016 13.843502682034635 1.596930000000000
|
||||
594 1 1 0.52 46.356790000000016 15.689303039639253 0.000000000000000
|
||||
595 1 2 -0.26 47.955300000000017 16.612203218441562 -1.596930000000000
|
||||
596 1 3 -0.26 47.955300000000017 16.612203218441562 1.596930000000000
|
||||
597 1 1 0.52 47.955300000000017 18.458003576046180 0.000000000000000
|
||||
598 1 2 -0.26 49.553810000000017 19.380903754848489 -1.596930000000000
|
||||
599 1 3 -0.26 49.553810000000017 19.380903754848489 1.596930000000000
|
||||
600 1 1 0.52 49.553810000000017 21.226704112453107 0.000000000000000
|
||||
601 1 2 -0.26 51.152320000000018 22.149604291255416 -1.596930000000000
|
||||
602 1 3 -0.26 51.152320000000018 22.149604291255416 1.596930000000000
|
||||
603 1 1 0.52 51.152320000000018 23.995404648860034 0.000000000000000
|
||||
604 1 2 -0.26 52.750830000000018 24.918304827662343 -1.596930000000000
|
||||
605 1 3 -0.26 52.750830000000018 24.918304827662343 1.596930000000000
|
||||
606 1 1 0.52 52.750830000000018 26.764105185266961 0.000000000000000
|
||||
607 1 2 -0.26 54.349340000000019 27.687005364069270 -1.596930000000000
|
||||
608 1 3 -0.26 54.349340000000019 27.687005364069270 1.596930000000000
|
||||
609 1 1 0.52 54.349340000000019 29.532805721673888 0.000000000000000
|
||||
610 1 2 -0.26 55.947850000000019 30.455705900476197 -1.596930000000000
|
||||
611 1 3 -0.26 55.947850000000019 30.455705900476197 1.596930000000000
|
||||
612 1 1 0.52 55.947850000000019 32.301506258080815 0.000000000000000
|
||||
613 1 2 -0.26 57.546360000000020 33.224406436883124 -1.596930000000000
|
||||
614 1 3 -0.26 57.546360000000020 33.224406436883124 1.596930000000000
|
||||
615 1 1 0.52 57.546360000000020 35.070206794487742 0.000000000000000
|
||||
616 1 2 -0.26 59.144870000000020 35.993106973290051 -1.596930000000000
|
||||
617 1 3 -0.26 59.144870000000020 35.993106973290051 1.596930000000000
|
||||
618 1 1 0.52 59.144870000000020 37.838907330894669 0.000000000000000
|
||||
619 1 2 -0.26 60.743380000000021 38.761807509696978 -1.596930000000000
|
||||
620 1 3 -0.26 60.743380000000021 38.761807509696978 1.596930000000000
|
||||
621 1 1 0.52 60.743380000000021 40.607607867301596 0.000000000000000
|
||||
622 1 2 -0.26 62.341890000000022 41.530508046103905 -1.596930000000000
|
||||
623 1 3 -0.26 62.341890000000022 41.530508046103905 1.596930000000000
|
||||
624 1 1 0.52 62.341890000000022 43.376308403708523 0.000000000000000
|
||||
625 1 2 -0.26 41.561260000000014 0.000000000000000 -1.596930000000000
|
||||
626 1 3 -0.26 41.561260000000014 0.000000000000000 1.596930000000000
|
||||
627 1 1 0.52 41.561260000000014 1.845800357604618 0.000000000000000
|
||||
628 1 2 -0.26 43.159770000000015 2.768700536406927 -1.596930000000000
|
||||
629 1 3 -0.26 43.159770000000015 2.768700536406927 1.596930000000000
|
||||
630 1 1 0.52 43.159770000000015 4.614500894011545 0.000000000000000
|
||||
631 1 2 -0.26 44.758280000000015 5.537401072813854 -1.596930000000000
|
||||
632 1 3 -0.26 44.758280000000015 5.537401072813854 1.596930000000000
|
||||
633 1 1 0.52 44.758280000000015 7.383201430418472 0.000000000000000
|
||||
634 1 2 -0.26 46.356790000000016 8.306101609220781 -1.596930000000000
|
||||
635 1 3 -0.26 46.356790000000016 8.306101609220781 1.596930000000000
|
||||
636 1 1 0.52 46.356790000000016 10.151901966825399 0.000000000000000
|
||||
637 1 2 -0.26 47.955300000000017 11.074802145627708 -1.596930000000000
|
||||
638 1 3 -0.26 47.955300000000017 11.074802145627708 1.596930000000000
|
||||
639 1 1 0.52 47.955300000000017 12.920602503232326 0.000000000000000
|
||||
640 1 2 -0.26 49.553810000000017 13.843502682034635 -1.596930000000000
|
||||
641 1 3 -0.26 49.553810000000017 13.843502682034635 1.596930000000000
|
||||
642 1 1 0.52 49.553810000000017 15.689303039639253 0.000000000000000
|
||||
643 1 2 -0.26 51.152320000000018 16.612203218441562 -1.596930000000000
|
||||
644 1 3 -0.26 51.152320000000018 16.612203218441562 1.596930000000000
|
||||
645 1 1 0.52 51.152320000000018 18.458003576046180 0.000000000000000
|
||||
646 1 2 -0.26 52.750830000000018 19.380903754848489 -1.596930000000000
|
||||
647 1 3 -0.26 52.750830000000018 19.380903754848489 1.596930000000000
|
||||
648 1 1 0.52 52.750830000000018 21.226704112453107 0.000000000000000
|
||||
649 1 2 -0.26 54.349340000000019 22.149604291255416 -1.596930000000000
|
||||
650 1 3 -0.26 54.349340000000019 22.149604291255416 1.596930000000000
|
||||
651 1 1 0.52 54.349340000000019 23.995404648860034 0.000000000000000
|
||||
652 1 2 -0.26 55.947850000000019 24.918304827662343 -1.596930000000000
|
||||
653 1 3 -0.26 55.947850000000019 24.918304827662343 1.596930000000000
|
||||
654 1 1 0.52 55.947850000000019 26.764105185266961 0.000000000000000
|
||||
655 1 2 -0.26 57.546360000000020 27.687005364069270 -1.596930000000000
|
||||
656 1 3 -0.26 57.546360000000020 27.687005364069270 1.596930000000000
|
||||
657 1 1 0.52 57.546360000000020 29.532805721673888 0.000000000000000
|
||||
658 1 2 -0.26 59.144870000000020 30.455705900476197 -1.596930000000000
|
||||
659 1 3 -0.26 59.144870000000020 30.455705900476197 1.596930000000000
|
||||
660 1 1 0.52 59.144870000000020 32.301506258080815 0.000000000000000
|
||||
661 1 2 -0.26 60.743380000000021 33.224406436883124 -1.596930000000000
|
||||
662 1 3 -0.26 60.743380000000021 33.224406436883124 1.596930000000000
|
||||
663 1 1 0.52 60.743380000000021 35.070206794487742 0.000000000000000
|
||||
664 1 2 -0.26 62.341890000000022 35.993106973290051 -1.596930000000000
|
||||
665 1 3 -0.26 62.341890000000022 35.993106973290051 1.596930000000000
|
||||
666 1 1 0.52 62.341890000000022 37.838907330894669 0.000000000000000
|
||||
667 1 2 -0.26 63.940400000000022 38.761807509696978 -1.596930000000000
|
||||
668 1 3 -0.26 63.940400000000022 38.761807509696978 1.596930000000000
|
||||
669 1 1 0.52 63.940400000000022 40.607607867301596 0.000000000000000
|
||||
670 1 2 -0.26 65.538910000000023 41.530508046103905 -1.596930000000000
|
||||
671 1 3 -0.26 65.538910000000023 41.530508046103905 1.596930000000000
|
||||
672 1 1 0.52 65.538910000000023 43.376308403708523 0.000000000000000
|
||||
673 1 2 -0.26 44.758280000000015 0.000000000000000 -1.596930000000000
|
||||
674 1 3 -0.26 44.758280000000015 0.000000000000000 1.596930000000000
|
||||
675 1 1 0.52 44.758280000000015 1.845800357604618 0.000000000000000
|
||||
676 1 2 -0.26 46.356790000000016 2.768700536406927 -1.596930000000000
|
||||
677 1 3 -0.26 46.356790000000016 2.768700536406927 1.596930000000000
|
||||
678 1 1 0.52 46.356790000000016 4.614500894011545 0.000000000000000
|
||||
679 1 2 -0.26 47.955300000000017 5.537401072813854 -1.596930000000000
|
||||
680 1 3 -0.26 47.955300000000017 5.537401072813854 1.596930000000000
|
||||
681 1 1 0.52 47.955300000000017 7.383201430418472 0.000000000000000
|
||||
682 1 2 -0.26 49.553810000000017 8.306101609220781 -1.596930000000000
|
||||
683 1 3 -0.26 49.553810000000017 8.306101609220781 1.596930000000000
|
||||
684 1 1 0.52 49.553810000000017 10.151901966825399 0.000000000000000
|
||||
685 1 2 -0.26 51.152320000000018 11.074802145627708 -1.596930000000000
|
||||
686 1 3 -0.26 51.152320000000018 11.074802145627708 1.596930000000000
|
||||
687 1 1 0.52 51.152320000000018 12.920602503232326 0.000000000000000
|
||||
688 1 2 -0.26 52.750830000000018 13.843502682034635 -1.596930000000000
|
||||
689 1 3 -0.26 52.750830000000018 13.843502682034635 1.596930000000000
|
||||
690 1 1 0.52 52.750830000000018 15.689303039639253 0.000000000000000
|
||||
691 1 2 -0.26 54.349340000000019 16.612203218441562 -1.596930000000000
|
||||
692 1 3 -0.26 54.349340000000019 16.612203218441562 1.596930000000000
|
||||
693 1 1 0.52 54.349340000000019 18.458003576046180 0.000000000000000
|
||||
694 1 2 -0.26 55.947850000000019 19.380903754848489 -1.596930000000000
|
||||
695 1 3 -0.26 55.947850000000019 19.380903754848489 1.596930000000000
|
||||
696 1 1 0.52 55.947850000000019 21.226704112453107 0.000000000000000
|
||||
697 1 2 -0.26 57.546360000000020 22.149604291255416 -1.596930000000000
|
||||
698 1 3 -0.26 57.546360000000020 22.149604291255416 1.596930000000000
|
||||
699 1 1 0.52 57.546360000000020 23.995404648860034 0.000000000000000
|
||||
700 1 2 -0.26 59.144870000000020 24.918304827662343 -1.596930000000000
|
||||
701 1 3 -0.26 59.144870000000020 24.918304827662343 1.596930000000000
|
||||
702 1 1 0.52 59.144870000000020 26.764105185266961 0.000000000000000
|
||||
703 1 2 -0.26 60.743380000000021 27.687005364069270 -1.596930000000000
|
||||
704 1 3 -0.26 60.743380000000021 27.687005364069270 1.596930000000000
|
||||
705 1 1 0.52 60.743380000000021 29.532805721673888 0.000000000000000
|
||||
706 1 2 -0.26 62.341890000000022 30.455705900476197 -1.596930000000000
|
||||
707 1 3 -0.26 62.341890000000022 30.455705900476197 1.596930000000000
|
||||
708 1 1 0.52 62.341890000000022 32.301506258080815 0.000000000000000
|
||||
709 1 2 -0.26 63.940400000000022 33.224406436883124 -1.596930000000000
|
||||
710 1 3 -0.26 63.940400000000022 33.224406436883124 1.596930000000000
|
||||
711 1 1 0.52 63.940400000000022 35.070206794487742 0.000000000000000
|
||||
712 1 2 -0.26 65.538910000000023 35.993106973290051 -1.596930000000000
|
||||
713 1 3 -0.26 65.538910000000023 35.993106973290051 1.596930000000000
|
||||
714 1 1 0.52 65.538910000000023 37.838907330894669 0.000000000000000
|
||||
715 1 2 -0.26 67.137420000000023 38.761807509696978 -1.596930000000000
|
||||
716 1 3 -0.26 67.137420000000023 38.761807509696978 1.596930000000000
|
||||
717 1 1 0.52 67.137420000000023 40.607607867301596 0.000000000000000
|
||||
718 1 2 -0.26 68.735930000000024 41.530508046103905 -1.596930000000000
|
||||
719 1 3 -0.26 68.735930000000024 41.530508046103905 1.596930000000000
|
||||
720 1 1 0.52 68.735930000000024 43.376308403708523 0.000000000000000
|
||||
721 1 2 -0.26 47.955300000000017 0.000000000000000 -1.596930000000000
|
||||
722 1 3 -0.26 47.955300000000017 0.000000000000000 1.596930000000000
|
||||
723 1 1 0.52 47.955300000000017 1.845800357604618 0.000000000000000
|
||||
724 1 2 -0.26 49.553810000000017 2.768700536406927 -1.596930000000000
|
||||
725 1 3 -0.26 49.553810000000017 2.768700536406927 1.596930000000000
|
||||
726 1 1 0.52 49.553810000000017 4.614500894011545 0.000000000000000
|
||||
727 1 2 -0.26 51.152320000000018 5.537401072813854 -1.596930000000000
|
||||
728 1 3 -0.26 51.152320000000018 5.537401072813854 1.596930000000000
|
||||
729 1 1 0.52 51.152320000000018 7.383201430418472 0.000000000000000
|
||||
730 1 2 -0.26 52.750830000000018 8.306101609220781 -1.596930000000000
|
||||
731 1 3 -0.26 52.750830000000018 8.306101609220781 1.596930000000000
|
||||
732 1 1 0.52 52.750830000000018 10.151901966825399 0.000000000000000
|
||||
733 1 2 -0.26 54.349340000000019 11.074802145627708 -1.596930000000000
|
||||
734 1 3 -0.26 54.349340000000019 11.074802145627708 1.596930000000000
|
||||
735 1 1 0.52 54.349340000000019 12.920602503232326 0.000000000000000
|
||||
736 1 2 -0.26 55.947850000000019 13.843502682034635 -1.596930000000000
|
||||
737 1 3 -0.26 55.947850000000019 13.843502682034635 1.596930000000000
|
||||
738 1 1 0.52 55.947850000000019 15.689303039639253 0.000000000000000
|
||||
739 1 2 -0.26 57.546360000000020 16.612203218441562 -1.596930000000000
|
||||
740 1 3 -0.26 57.546360000000020 16.612203218441562 1.596930000000000
|
||||
741 1 1 0.52 57.546360000000020 18.458003576046180 0.000000000000000
|
||||
742 1 2 -0.26 59.144870000000020 19.380903754848489 -1.596930000000000
|
||||
743 1 3 -0.26 59.144870000000020 19.380903754848489 1.596930000000000
|
||||
744 1 1 0.52 59.144870000000020 21.226704112453107 0.000000000000000
|
||||
745 1 2 -0.26 60.743380000000021 22.149604291255416 -1.596930000000000
|
||||
746 1 3 -0.26 60.743380000000021 22.149604291255416 1.596930000000000
|
||||
747 1 1 0.52 60.743380000000021 23.995404648860034 0.000000000000000
|
||||
748 1 2 -0.26 62.341890000000022 24.918304827662343 -1.596930000000000
|
||||
749 1 3 -0.26 62.341890000000022 24.918304827662343 1.596930000000000
|
||||
750 1 1 0.52 62.341890000000022 26.764105185266961 0.000000000000000
|
||||
751 1 2 -0.26 63.940400000000022 27.687005364069270 -1.596930000000000
|
||||
752 1 3 -0.26 63.940400000000022 27.687005364069270 1.596930000000000
|
||||
753 1 1 0.52 63.940400000000022 29.532805721673888 0.000000000000000
|
||||
754 1 2 -0.26 65.538910000000023 30.455705900476197 -1.596930000000000
|
||||
755 1 3 -0.26 65.538910000000023 30.455705900476197 1.596930000000000
|
||||
756 1 1 0.52 65.538910000000023 32.301506258080815 0.000000000000000
|
||||
757 1 2 -0.26 67.137420000000023 33.224406436883124 -1.596930000000000
|
||||
758 1 3 -0.26 67.137420000000023 33.224406436883124 1.596930000000000
|
||||
759 1 1 0.52 67.137420000000023 35.070206794487742 0.000000000000000
|
||||
760 1 2 -0.26 68.735930000000024 35.993106973290051 -1.596930000000000
|
||||
761 1 3 -0.26 68.735930000000024 35.993106973290051 1.596930000000000
|
||||
762 1 1 0.52 68.735930000000024 37.838907330894669 0.000000000000000
|
||||
763 1 2 -0.26 70.334440000000024 38.761807509696978 -1.596930000000000
|
||||
764 1 3 -0.26 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
|
||||
@ -1 +0,0 @@
|
||||
../../potentials/tmd.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
|
||||
@ -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
|
||||
781
examples/threebody/single_layer_MoS2.data
Normal file
781
examples/threebody/single_layer_MoS2.data
Normal file
@ -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 1.845800357604618 0.000000000000000
|
||||
4 2 1.598510000000001 2.768700536406927 -1.596930000000000
|
||||
5 3 1.598510000000001 2.768700536406927 1.596930000000000
|
||||
6 1 1.598510000000001 4.614500894011545 0.000000000000000
|
||||
7 2 3.197020000000001 5.537401072813854 -1.596930000000000
|
||||
8 3 3.197020000000001 5.537401072813854 1.596930000000000
|
||||
9 1 3.197020000000001 7.383201430418472 0.000000000000000
|
||||
10 2 4.795530000000002 8.306101609220781 -1.596930000000000
|
||||
11 3 4.795530000000002 8.306101609220781 1.596930000000000
|
||||
12 1 4.795530000000002 10.151901966825399 0.000000000000000
|
||||
13 2 6.394040000000002 11.074802145627708 -1.596930000000000
|
||||
14 3 6.394040000000002 11.074802145627708 1.596930000000000
|
||||
15 1 6.394040000000002 12.920602503232326 0.000000000000000
|
||||
16 2 7.992550000000003 13.843502682034635 -1.596930000000000
|
||||
17 3 7.992550000000003 13.843502682034635 1.596930000000000
|
||||
18 1 7.992550000000003 15.689303039639253 0.000000000000000
|
||||
19 2 9.591060000000003 16.612203218441562 -1.596930000000000
|
||||
20 3 9.591060000000003 16.612203218441562 1.596930000000000
|
||||
21 1 9.591060000000003 18.458003576046180 0.000000000000000
|
||||
22 2 11.189570000000004 19.380903754848489 -1.596930000000000
|
||||
23 3 11.189570000000004 19.380903754848489 1.596930000000000
|
||||
24 1 11.189570000000004 21.226704112453107 0.000000000000000
|
||||
25 2 12.788080000000004 22.149604291255416 -1.596930000000000
|
||||
26 3 12.788080000000004 22.149604291255416 1.596930000000000
|
||||
27 1 12.788080000000004 23.995404648860034 0.000000000000000
|
||||
28 2 14.386590000000005 24.918304827662343 -1.596930000000000
|
||||
29 3 14.386590000000005 24.918304827662343 1.596930000000000
|
||||
30 1 14.386590000000005 26.764105185266961 0.000000000000000
|
||||
31 2 15.985100000000006 27.687005364069270 -1.596930000000000
|
||||
32 3 15.985100000000006 27.687005364069270 1.596930000000000
|
||||
33 1 15.985100000000006 29.532805721673888 0.000000000000000
|
||||
34 2 17.583610000000006 30.455705900476197 -1.596930000000000
|
||||
35 3 17.583610000000006 30.455705900476197 1.596930000000000
|
||||
36 1 17.583610000000006 32.301506258080815 0.000000000000000
|
||||
37 2 19.182120000000007 33.224406436883124 -1.596930000000000
|
||||
38 3 19.182120000000007 33.224406436883124 1.596930000000000
|
||||
39 1 19.182120000000007 35.070206794487742 0.000000000000000
|
||||
40 2 20.780630000000007 35.993106973290051 -1.596930000000000
|
||||
41 3 20.780630000000007 35.993106973290051 1.596930000000000
|
||||
42 1 20.780630000000007 37.838907330894669 0.000000000000000
|
||||
43 2 22.379140000000008 38.761807509696978 -1.596930000000000
|
||||
44 3 22.379140000000008 38.761807509696978 1.596930000000000
|
||||
45 1 22.379140000000008 40.607607867301596 0.000000000000000
|
||||
46 2 23.977650000000008 41.530508046103905 -1.596930000000000
|
||||
47 3 23.977650000000008 41.530508046103905 1.596930000000000
|
||||
48 1 23.977650000000008 43.376308403708523 0.000000000000000
|
||||
49 2 3.197020000000001 0.000000000000000 -1.596930000000000
|
||||
50 3 3.197020000000001 0.000000000000000 1.596930000000000
|
||||
51 1 3.197020000000001 1.845800357604618 0.000000000000000
|
||||
52 2 4.795530000000002 2.768700536406927 -1.596930000000000
|
||||
53 3 4.795530000000002 2.768700536406927 1.596930000000000
|
||||
54 1 4.795530000000002 4.614500894011545 0.000000000000000
|
||||
55 2 6.394040000000002 5.537401072813854 -1.596930000000000
|
||||
56 3 6.394040000000002 5.537401072813854 1.596930000000000
|
||||
57 1 6.394040000000002 7.383201430418472 0.000000000000000
|
||||
58 2 7.992550000000003 8.306101609220781 -1.596930000000000
|
||||
59 3 7.992550000000003 8.306101609220781 1.596930000000000
|
||||
60 1 7.992550000000003 10.151901966825399 0.000000000000000
|
||||
61 2 9.591060000000003 11.074802145627708 -1.596930000000000
|
||||
62 3 9.591060000000003 11.074802145627708 1.596930000000000
|
||||
63 1 9.591060000000003 12.920602503232326 0.000000000000000
|
||||
64 2 11.189570000000004 13.843502682034635 -1.596930000000000
|
||||
65 3 11.189570000000004 13.843502682034635 1.596930000000000
|
||||
66 1 11.189570000000004 15.689303039639253 0.000000000000000
|
||||
67 2 12.788080000000004 16.612203218441562 -1.596930000000000
|
||||
68 3 12.788080000000004 16.612203218441562 1.596930000000000
|
||||
69 1 12.788080000000004 18.458003576046180 0.000000000000000
|
||||
70 2 14.386590000000005 19.380903754848489 -1.596930000000000
|
||||
71 3 14.386590000000005 19.380903754848489 1.596930000000000
|
||||
72 1 14.386590000000005 21.226704112453107 0.000000000000000
|
||||
73 2 15.985100000000006 22.149604291255416 -1.596930000000000
|
||||
74 3 15.985100000000006 22.149604291255416 1.596930000000000
|
||||
75 1 15.985100000000006 23.995404648860034 0.000000000000000
|
||||
76 2 17.583610000000006 24.918304827662343 -1.596930000000000
|
||||
77 3 17.583610000000006 24.918304827662343 1.596930000000000
|
||||
78 1 17.583610000000006 26.764105185266961 0.000000000000000
|
||||
79 2 19.182120000000007 27.687005364069270 -1.596930000000000
|
||||
80 3 19.182120000000007 27.687005364069270 1.596930000000000
|
||||
81 1 19.182120000000007 29.532805721673888 0.000000000000000
|
||||
82 2 20.780630000000007 30.455705900476197 -1.596930000000000
|
||||
83 3 20.780630000000007 30.455705900476197 1.596930000000000
|
||||
84 1 20.780630000000007 32.301506258080815 0.000000000000000
|
||||
85 2 22.379140000000008 33.224406436883124 -1.596930000000000
|
||||
86 3 22.379140000000008 33.224406436883124 1.596930000000000
|
||||
87 1 22.379140000000008 35.070206794487742 0.000000000000000
|
||||
88 2 23.977650000000008 35.993106973290051 -1.596930000000000
|
||||
89 3 23.977650000000008 35.993106973290051 1.596930000000000
|
||||
90 1 23.977650000000008 37.838907330894669 0.000000000000000
|
||||
91 2 25.576160000000009 38.761807509696978 -1.596930000000000
|
||||
92 3 25.576160000000009 38.761807509696978 1.596930000000000
|
||||
93 1 25.576160000000009 40.607607867301596 0.000000000000000
|
||||
94 2 27.174670000000009 41.530508046103905 -1.596930000000000
|
||||
95 3 27.174670000000009 41.530508046103905 1.596930000000000
|
||||
96 1 27.174670000000009 43.376308403708523 0.000000000000000
|
||||
97 2 6.394040000000002 0.000000000000000 -1.596930000000000
|
||||
98 3 6.394040000000002 0.000000000000000 1.596930000000000
|
||||
99 1 6.394040000000002 1.845800357604618 0.000000000000000
|
||||
100 2 7.992550000000003 2.768700536406927 -1.596930000000000
|
||||
101 3 7.992550000000003 2.768700536406927 1.596930000000000
|
||||
102 1 7.992550000000003 4.614500894011545 0.000000000000000
|
||||
103 2 9.591060000000003 5.537401072813854 -1.596930000000000
|
||||
104 3 9.591060000000003 5.537401072813854 1.596930000000000
|
||||
105 1 9.591060000000003 7.383201430418472 0.000000000000000
|
||||
106 2 11.189570000000004 8.306101609220781 -1.596930000000000
|
||||
107 3 11.189570000000004 8.306101609220781 1.596930000000000
|
||||
108 1 11.189570000000004 10.151901966825399 0.000000000000000
|
||||
109 2 12.788080000000004 11.074802145627708 -1.596930000000000
|
||||
110 3 12.788080000000004 11.074802145627708 1.596930000000000
|
||||
111 1 12.788080000000004 12.920602503232326 0.000000000000000
|
||||
112 2 14.386590000000005 13.843502682034635 -1.596930000000000
|
||||
113 3 14.386590000000005 13.843502682034635 1.596930000000000
|
||||
114 1 14.386590000000005 15.689303039639253 0.000000000000000
|
||||
115 2 15.985100000000006 16.612203218441562 -1.596930000000000
|
||||
116 3 15.985100000000006 16.612203218441562 1.596930000000000
|
||||
117 1 15.985100000000006 18.458003576046180 0.000000000000000
|
||||
118 2 17.583610000000006 19.380903754848489 -1.596930000000000
|
||||
119 3 17.583610000000006 19.380903754848489 1.596930000000000
|
||||
120 1 17.583610000000006 21.226704112453107 0.000000000000000
|
||||
121 2 19.182120000000007 22.149604291255416 -1.596930000000000
|
||||
122 3 19.182120000000007 22.149604291255416 1.596930000000000
|
||||
123 1 19.182120000000007 23.995404648860034 0.000000000000000
|
||||
124 2 20.780630000000007 24.918304827662343 -1.596930000000000
|
||||
125 3 20.780630000000007 24.918304827662343 1.596930000000000
|
||||
126 1 20.780630000000007 26.764105185266961 0.000000000000000
|
||||
127 2 22.379140000000008 27.687005364069270 -1.596930000000000
|
||||
128 3 22.379140000000008 27.687005364069270 1.596930000000000
|
||||
129 1 22.379140000000008 29.532805721673888 0.000000000000000
|
||||
130 2 23.977650000000008 30.455705900476197 -1.596930000000000
|
||||
131 3 23.977650000000008 30.455705900476197 1.596930000000000
|
||||
132 1 23.977650000000008 32.301506258080815 0.000000000000000
|
||||
133 2 25.576160000000009 33.224406436883124 -1.596930000000000
|
||||
134 3 25.576160000000009 33.224406436883124 1.596930000000000
|
||||
135 1 25.576160000000009 35.070206794487742 0.000000000000000
|
||||
136 2 27.174670000000009 35.993106973290051 -1.596930000000000
|
||||
137 3 27.174670000000009 35.993106973290051 1.596930000000000
|
||||
138 1 27.174670000000009 37.838907330894669 0.000000000000000
|
||||
139 2 28.773180000000010 38.761807509696978 -1.596930000000000
|
||||
140 3 28.773180000000010 38.761807509696978 1.596930000000000
|
||||
141 1 28.773180000000010 40.607607867301596 0.000000000000000
|
||||
142 2 30.371690000000011 41.530508046103905 -1.596930000000000
|
||||
143 3 30.371690000000011 41.530508046103905 1.596930000000000
|
||||
144 1 30.371690000000011 43.376308403708523 0.000000000000000
|
||||
145 2 9.591060000000003 0.000000000000000 -1.596930000000000
|
||||
146 3 9.591060000000003 0.000000000000000 1.596930000000000
|
||||
147 1 9.591060000000003 1.845800357604618 0.000000000000000
|
||||
148 2 11.189570000000004 2.768700536406927 -1.596930000000000
|
||||
149 3 11.189570000000004 2.768700536406927 1.596930000000000
|
||||
150 1 11.189570000000004 4.614500894011545 0.000000000000000
|
||||
151 2 12.788080000000004 5.537401072813854 -1.596930000000000
|
||||
152 3 12.788080000000004 5.537401072813854 1.596930000000000
|
||||
153 1 12.788080000000004 7.383201430418472 0.000000000000000
|
||||
154 2 14.386590000000005 8.306101609220781 -1.596930000000000
|
||||
155 3 14.386590000000005 8.306101609220781 1.596930000000000
|
||||
156 1 14.386590000000005 10.151901966825399 0.000000000000000
|
||||
157 2 15.985100000000006 11.074802145627708 -1.596930000000000
|
||||
158 3 15.985100000000006 11.074802145627708 1.596930000000000
|
||||
159 1 15.985100000000006 12.920602503232326 0.000000000000000
|
||||
160 2 17.583610000000006 13.843502682034635 -1.596930000000000
|
||||
161 3 17.583610000000006 13.843502682034635 1.596930000000000
|
||||
162 1 17.583610000000006 15.689303039639253 0.000000000000000
|
||||
163 2 19.182120000000007 16.612203218441562 -1.596930000000000
|
||||
164 3 19.182120000000007 16.612203218441562 1.596930000000000
|
||||
165 1 19.182120000000007 18.458003576046180 0.000000000000000
|
||||
166 2 20.780630000000007 19.380903754848489 -1.596930000000000
|
||||
167 3 20.780630000000007 19.380903754848489 1.596930000000000
|
||||
168 1 20.780630000000007 21.226704112453107 0.000000000000000
|
||||
169 2 22.379140000000008 22.149604291255416 -1.596930000000000
|
||||
170 3 22.379140000000008 22.149604291255416 1.596930000000000
|
||||
171 1 22.379140000000008 23.995404648860034 0.000000000000000
|
||||
172 2 23.977650000000008 24.918304827662343 -1.596930000000000
|
||||
173 3 23.977650000000008 24.918304827662343 1.596930000000000
|
||||
174 1 23.977650000000008 26.764105185266961 0.000000000000000
|
||||
175 2 25.576160000000009 27.687005364069270 -1.596930000000000
|
||||
176 3 25.576160000000009 27.687005364069270 1.596930000000000
|
||||
177 1 25.576160000000009 29.532805721673888 0.000000000000000
|
||||
178 2 27.174670000000009 30.455705900476197 -1.596930000000000
|
||||
179 3 27.174670000000009 30.455705900476197 1.596930000000000
|
||||
180 1 27.174670000000009 32.301506258080815 0.000000000000000
|
||||
181 2 28.773180000000010 33.224406436883124 -1.596930000000000
|
||||
182 3 28.773180000000010 33.224406436883124 1.596930000000000
|
||||
183 1 28.773180000000010 35.070206794487742 0.000000000000000
|
||||
184 2 30.371690000000011 35.993106973290051 -1.596930000000000
|
||||
185 3 30.371690000000011 35.993106973290051 1.596930000000000
|
||||
186 1 30.371690000000011 37.838907330894669 0.000000000000000
|
||||
187 2 31.970200000000011 38.761807509696978 -1.596930000000000
|
||||
188 3 31.970200000000011 38.761807509696978 1.596930000000000
|
||||
189 1 31.970200000000011 40.607607867301596 0.000000000000000
|
||||
190 2 33.568710000000012 41.530508046103905 -1.596930000000000
|
||||
191 3 33.568710000000012 41.530508046103905 1.596930000000000
|
||||
192 1 33.568710000000012 43.376308403708523 0.000000000000000
|
||||
193 2 12.788080000000004 0.000000000000000 -1.596930000000000
|
||||
194 3 12.788080000000004 0.000000000000000 1.596930000000000
|
||||
195 1 12.788080000000004 1.845800357604618 0.000000000000000
|
||||
196 2 14.386590000000005 2.768700536406927 -1.596930000000000
|
||||
197 3 14.386590000000005 2.768700536406927 1.596930000000000
|
||||
198 1 14.386590000000005 4.614500894011545 0.000000000000000
|
||||
199 2 15.985100000000006 5.537401072813854 -1.596930000000000
|
||||
200 3 15.985100000000006 5.537401072813854 1.596930000000000
|
||||
201 1 15.985100000000006 7.383201430418472 0.000000000000000
|
||||
202 2 17.583610000000006 8.306101609220781 -1.596930000000000
|
||||
203 3 17.583610000000006 8.306101609220781 1.596930000000000
|
||||
204 1 17.583610000000006 10.151901966825399 0.000000000000000
|
||||
205 2 19.182120000000007 11.074802145627708 -1.596930000000000
|
||||
206 3 19.182120000000007 11.074802145627708 1.596930000000000
|
||||
207 1 19.182120000000007 12.920602503232326 0.000000000000000
|
||||
208 2 20.780630000000007 13.843502682034635 -1.596930000000000
|
||||
209 3 20.780630000000007 13.843502682034635 1.596930000000000
|
||||
210 1 20.780630000000007 15.689303039639253 0.000000000000000
|
||||
211 2 22.379140000000008 16.612203218441562 -1.596930000000000
|
||||
212 3 22.379140000000008 16.612203218441562 1.596930000000000
|
||||
213 1 22.379140000000008 18.458003576046180 0.000000000000000
|
||||
214 2 23.977650000000008 19.380903754848489 -1.596930000000000
|
||||
215 3 23.977650000000008 19.380903754848489 1.596930000000000
|
||||
216 1 23.977650000000008 21.226704112453107 0.000000000000000
|
||||
217 2 25.576160000000009 22.149604291255416 -1.596930000000000
|
||||
218 3 25.576160000000009 22.149604291255416 1.596930000000000
|
||||
219 1 25.576160000000009 23.995404648860034 0.000000000000000
|
||||
220 2 27.174670000000009 24.918304827662343 -1.596930000000000
|
||||
221 3 27.174670000000009 24.918304827662343 1.596930000000000
|
||||
222 1 27.174670000000009 26.764105185266961 0.000000000000000
|
||||
223 2 28.773180000000010 27.687005364069270 -1.596930000000000
|
||||
224 3 28.773180000000010 27.687005364069270 1.596930000000000
|
||||
225 1 28.773180000000010 29.532805721673888 0.000000000000000
|
||||
226 2 30.371690000000011 30.455705900476197 -1.596930000000000
|
||||
227 3 30.371690000000011 30.455705900476197 1.596930000000000
|
||||
228 1 30.371690000000011 32.301506258080815 0.000000000000000
|
||||
229 2 31.970200000000011 33.224406436883124 -1.596930000000000
|
||||
230 3 31.970200000000011 33.224406436883124 1.596930000000000
|
||||
231 1 31.970200000000011 35.070206794487742 0.000000000000000
|
||||
232 2 33.568710000000012 35.993106973290051 -1.596930000000000
|
||||
233 3 33.568710000000012 35.993106973290051 1.596930000000000
|
||||
234 1 33.568710000000012 37.838907330894669 0.000000000000000
|
||||
235 2 35.167220000000012 38.761807509696978 -1.596930000000000
|
||||
236 3 35.167220000000012 38.761807509696978 1.596930000000000
|
||||
237 1 35.167220000000012 40.607607867301596 0.000000000000000
|
||||
238 2 36.765730000000013 41.530508046103905 -1.596930000000000
|
||||
239 3 36.765730000000013 41.530508046103905 1.596930000000000
|
||||
240 1 36.765730000000013 43.376308403708523 0.000000000000000
|
||||
241 2 15.985100000000006 0.000000000000000 -1.596930000000000
|
||||
242 3 15.985100000000006 0.000000000000000 1.596930000000000
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||||
143
examples/threebody/tmd.sw.mod
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examples/threebody/tmd.sw.mod
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# DATE: 2018-03-26 UNITS: metal CONTRIBUTOR: Jin-Wu Jiang jwjiang5918@hotmail.com
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# CITATION: J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019).
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# The Stillinger-Weber parameters, for transition-metal dichalcogenide (TMD) lateral heterostructures.
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# M = Mo, W; X = S, Se, Te
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# these entries are in LAMMPS "metal" units:
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# epsilon = eV; sigma = Angstroms
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# other quantities are unitless
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
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# M-X-X terms
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Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0
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Mo Se Se 1.000 0.913 3.672 32.526 1.000 0.143 5.737 27.084 4 0 0.0
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Mo Te Te 1.000 0.880 4.097 23.705 1.000 0.143 5.086 40.810 4 0 0.0
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W S S 1.000 0.889 3.558 37.687 1.000 0.143 5.664 24.525 4 0 0.0
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W Se Se 1.000 0.706 4.689 25.607 1.000 0.143 5.476 65.662 4 0 0.0
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W Te Te 1.000 0.778 4.632 21.313 1.000 0.143 4.326 62.148 4 0 0.0
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# X-M-M terms
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S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0
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S W W 1.000 0.889 3.558 33.553 1.000 0.143 5.664 24.525 4 0 0.0
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Se Mo Mo 1.000 0.913 3.672 27.079 1.000 0.143 5.737 27.084 4 0 0.0
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Se W W 1.000 0.706 4.689 23.218 1.000 0.143 5.476 65.662 4 0 0.0
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Te Mo Mo 1.000 0.880 4.097 20.029 1.000 0.143 5.086 40.810 4 0 0.0
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Te W W 1.000 0.778 4.632 17.370 1.000 0.143 4.326 62.148 4 0 0.0
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# M-X1-X2 terms
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Mo S Se 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
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Mo S Te 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
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Mo Se S 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0
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Mo Se Te 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
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Mo Te S 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0
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Mo Te Se 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0
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W S Se 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
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W S Te 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
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W Se S 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0
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W Se Te 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
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W Te S 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0
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W Te Se 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0
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# X-M1-M2 terms
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S Mo W 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
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S W Mo 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0
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Se Mo W 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
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Se W Mo 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0
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Te Mo W 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
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Te W Mo 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0
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# zero terms
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Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Mo Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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W Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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S Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Se Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Te Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0
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Reference in New Issue
Block a user