91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:21 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/cd
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pre_commands: ! ""
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post_commands: ! |
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change_box all x final 0 10 y final 0 10 z final 0 10
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input_file: in.metal
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pair_style: eam/cd
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pair_coeff: ! |
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* * FeCr.cdeam Fe Cr
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extract: ! ""
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natoms: 32
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init_vdwl: -77.4194811493259
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init_coul: 0
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init_stress: ! |2-
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2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
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init_forces: ! |2
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1 3.7884586394600017e-01 -1.7372479601338930e-02 -2.2874857959711478e-01
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2 -9.3562102233278960e-02 -2.0977652324515267e-01 5.1464533928502443e-01
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3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
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4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
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5 -7.4535085385239097e-01 5.6462642558947163e-01 5.0796479526966876e-01
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6 -5.6200074403259270e-01 6.4688841767185601e-01 -5.0452500733301775e-01
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7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
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8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
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9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
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10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
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11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
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12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
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13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
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14 4.9549568226318896e-01 -4.1181460409607018e-01 1.3866568249615758e+00
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15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
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16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
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17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
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18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
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19 -2.4665950272560591e+00 -3.1433327291758499e+00 3.7009700107251525e-01
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20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
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21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
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22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
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23 1.2383913076801136e+00 1.8613074535057481e+00 -3.5687946581652624e-01
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24 4.6118802386737405e+00 2.0928298665322882e+00 2.3386437310926214e+00
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25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
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26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
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27 1.9709040039987280e-01 3.7130939148074776e-01 7.8317006742477602e-02
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28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
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29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
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30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
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31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
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32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
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run_vdwl: -77.65496555698
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run_coul: 0
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run_stress: ! |2-
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2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
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run_forces: ! |2
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1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
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2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
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3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
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4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
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5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
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6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
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7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
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8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
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9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
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10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
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11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
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12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
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13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
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14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
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15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
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16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
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17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
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18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
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19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
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20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
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21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
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22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
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23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
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24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
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25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
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26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
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27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
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28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
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29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
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30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
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31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
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32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
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...
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