87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 5 May 2020
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date_generated: Sat May 30 18:19:48 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle cosine
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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: cosine
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angle_coeff: ! |
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1 75.0
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2 45.0
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3 50.0
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4 100.0
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equilibrium: 4 3.14159 3.14159 3.14159 3.14159
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extract: ! ""
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natoms: 29
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init_energy: 1347.86708569396
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init_stress: ! |2-
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9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01
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init_forces: ! |2
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21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02
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22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01
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23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01
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19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01
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18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02
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20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01
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28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
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4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01
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10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01
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11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00
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12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02
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14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01
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3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02
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6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01
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7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01
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15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01
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8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01
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9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00
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16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01
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17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01
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5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01
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13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01
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2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01
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1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02
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27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
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29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
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24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01
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25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01
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26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01
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run_energy: 1244.44896829426
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run_stress: ! |2-
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7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01
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run_forces: ! |2
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21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02
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22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
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23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01
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19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01
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18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02
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20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01
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28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00
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4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01
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10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01
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11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00
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12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01
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14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00
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3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02
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6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01
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7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01
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15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01
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8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01
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9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00
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16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01
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17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01
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5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01
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13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01
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2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01
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1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02
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27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01
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29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01
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24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01
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25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01
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26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01
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...
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