90 lines
5.6 KiB
YAML
90 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-13
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prerequisites: ! |
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pair beck
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: beck 8.0
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pair_coeff: ! |
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* * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
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extract: ! ""
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natoms: 32
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init_vdwl: 1.66849238207407
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init_coul: 0
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init_stress: ! |2-
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6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02
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init_forces: ! |2
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1 1.3461900394737727e-02 6.5533756999997514e-02 1.4237872442993231e-02
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2 -2.2001295058229293e-02 -7.7577892675173676e-02 4.8895381504244245e-02
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3 -3.8355321310590842e-02 1.8998901369582208e-01 -4.8534413845491987e-02
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4 2.0908397403653120e-02 -9.9066133471829507e-03 -5.2618404621888791e-02
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5 5.6008413285742943e-02 1.4266663676059177e-01 3.5487860003475480e-02
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6 4.1552391315214640e-02 2.9642295818965540e-02 -6.9640527313145524e-03
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7 -6.4155546338495531e-02 8.9301753662287431e-02 -1.0225594492251038e-02
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8 -6.8587454530339181e-02 -6.0829072460699019e-02 4.4680192372352157e-02
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9 1.4366068084628779e-02 -5.5192739062379342e-02 -2.8199665426874354e-02
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10 -3.2697020137945426e-02 -1.4472840833849865e-01 -1.1516072301151395e-01
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11 -4.0401272775621749e-02 -5.0402863652537766e-02 4.2969197955886877e-02
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12 3.0908680522400853e-02 -8.8120244682990290e-02 -3.9791730348124072e-03
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13 -1.8590573722270808e-02 2.4570208793050888e-02 -4.7073683796082830e-02
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14 5.6668375025959478e-02 -1.8707912728432311e-02 7.0129358554758631e-02
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15 -3.1927218888703902e-02 3.1638289816481119e-02 -2.8162305616276015e-02
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16 1.1004228662297498e-01 -9.1784877039153903e-02 3.7455203521200797e-02
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17 4.3874110245807819e-02 1.3058123196818050e-01 -1.6078473769521027e-03
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18 -1.4775127341828609e-01 -3.5651204509355827e-02 -7.0713632767376855e-02
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19 -1.5579381030276077e-01 -8.1556836651658929e-02 3.7492096273267952e-02
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20 2.4262148379494725e-02 1.9762082263477969e-02 -3.4093995578969472e-02
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21 1.6276229496394426e-01 5.0791551806626443e-02 4.3245302504611970e-03
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22 2.9902892016107122e-03 -8.1966958497093984e-02 -1.1772409284568715e-02
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23 4.6987757456384310e-02 1.2308546678645645e-01 -8.0566592858748287e-02
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24 1.2795842643544919e-01 9.4726039728295089e-02 8.3748527603806494e-02
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25 6.9925312569454001e-02 4.2197723376563032e-03 -4.6744098396536010e-02
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26 -5.1856965454314494e-02 -1.5105237093212906e-01 1.2862892457220249e-01
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27 4.6163842770781172e-02 -4.7145325061707204e-03 -2.0770804982978008e-04
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28 1.1137380521941312e-02 5.7570784613877449e-02 7.3702490118429637e-02
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29 4.8892659559179465e-02 1.0734409875108311e-01 -3.2134989283157988e-03
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30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02
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31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02
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32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02
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run_vdwl: 1.66727313959022
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run_coul: 0
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run_stress: ! |2-
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6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02
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run_forces: ! |2
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1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02
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2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02
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3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02
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4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02
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5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02
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6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03
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7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02
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8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02
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9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02
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10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01
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11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02
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12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03
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13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02
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14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02
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15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02
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16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02
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17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04
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18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02
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19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02
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20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02
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21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03
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22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02
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23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02
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24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02
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25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02
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26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01
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27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03
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28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02
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29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03
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30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02
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31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02
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32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02
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...
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