87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:24 2021
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epsilon: 7.5e-13
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prerequisites: ! |
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atom full
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angle harmonic
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: harmonic
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angle_coeff: ! |
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1 75.0 110.1
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 41.530817896491
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init_stress: ! |2-
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8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00
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init_forces: ! |2
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1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
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2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
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3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01
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4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01
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5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01
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6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01
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7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00
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8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01
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9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01
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10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01
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11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00
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12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00
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13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01
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14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00
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15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01
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16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00
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17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
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18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
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19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
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20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
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21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
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22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00
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24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00
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25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
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26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
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27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
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28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
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run_energy: 41.2832373902946
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run_stress: ! |2-
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8.8236221596506653e+01 -8.6492260623309548e+01 -1.7439609731970818e+00 9.0601855980531212e+01 -2.8735005690485036e+01 -2.6097632235197925e+00
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run_forces: ! |2
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1 4.7316793853445823e+01 8.2815577813110419e+00 -3.2021703111755414e+01
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2 -1.1508196824491370e+00 -9.3814982172707779e+00 -7.5761211707510405e+00
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3 -5.1083163691832354e+00 5.2667553294971555e+01 5.1784852458007521e+01
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4 -1.6078177452606020e+01 -2.4156048365236188e+01 1.3140924677013139e+01
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5 -4.4915734474022308e+01 -4.8095168640411785e+01 -2.3331149037574153e+01
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6 4.7077916942842364e+01 -9.5906213020089943e+00 -3.2570331503075479e+01
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7 -1.6228599672412471e+01 1.4485102617342370e+01 -3.5441153194985300e+00
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8 -6.5097893981550552e+00 -2.5117582302614508e+01 8.2131369512415986e+01
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9 -1.5527440970965937e+01 1.6147270375910470e+01 -4.0812004993325646e-01
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10 1.0070812216240931e+01 4.1571532807578770e+01 -6.5968810328796309e+01
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11 -2.0431584971707451e+01 -6.4817395192247664e+00 8.9879981618991636e+00
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12 -1.0884695976714742e+01 -1.1067390190389069e+01 -9.1551242768939716e+00
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13 2.8052913970098916e+00 7.1296301666595223e+00 1.3173039168658640e-02
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14 1.5254877537873556e+01 -8.9700095533297102e+00 -6.5719846903613259e+00
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15 1.2392009100171009e+01 -6.0827695435257185e+00 1.7929674392339564e+01
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16 4.7158712437382944e-01 1.0631038523396501e+01 6.0960085687560248e+00
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17 1.4458707962589461e+00 -1.9708579331587084e+00 1.0634586790394374e+00
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18 1.4201882413835776e-01 1.4265339757773212e+00 -5.7663956896747468e+00
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19 -1.6609130686729214e+00 -2.0735307593210943e+00 2.4755525101126916e+00
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20 1.5188942445345637e+00 6.4699678354377321e-01 3.2908431795620547e+00
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21 3.2242729509516277e+00 4.0079233768385976e+00 -1.2047892238650938e+01
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22 -5.7215184687399532e+00 -3.8871624402883245e+00 4.2679223469272056e+00
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23 2.4972455177883255e+00 -1.2076093655027353e-01 7.7799698917237325e+00
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24 -1.1661978296905358e+00 4.5271404898674401e+00 -2.6925565853369919e+00
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25 -9.2712094527151212e-01 -3.1291890525016810e+00 5.1208215565053306e-01
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26 2.0933187749620479e+00 -1.3979514373657593e+00 2.1804744296864591e+00
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27 -2.6804542538019893e-01 2.1830651328697592e+00 -7.3931790038943679e-01
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28 -5.7927072943126978e-01 -1.3052929090347605e+00 2.8365455885795143e-02
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29 8.4731615481146871e-01 -8.7777222383499887e-01 7.1095244450364159e-01
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...
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