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 23:09:23 2021
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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 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
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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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1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02
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2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01
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3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02
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4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01
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5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01
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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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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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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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13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01
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14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01
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15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01
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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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18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02
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19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01
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20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01
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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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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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27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
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28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
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29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
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run_energy: 1345.58352455998
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run_stress: ! |2-
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9.6442128885179770e+01 -4.8453952330886217e+01 -4.7988176554293645e+01 2.1952791027456863e+02 1.5268865805166467e+02 4.9751785588281081e+01
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run_forces: ! |2
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1 3.3310959657199788e+01 -5.8040296100287833e+01 -1.2945524266694179e+02
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2 8.5870393959942355e+00 7.0408819029851827e+01 5.6967154758251091e+01
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3 -6.9963805394039028e+01 1.1311751605237619e+02 1.4714334367816153e+02
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4 2.5205511921403478e+01 -4.5763127545222865e+01 -5.3247479111835744e+01
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5 2.9147753296847696e+01 -6.0006135675323264e+01 -1.2436844405719620e+01
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6 -2.3612945069563093e+01 -3.0741773482400543e+01 -1.5833911790837433e+01
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7 -3.4783970928297592e+00 3.4714797927419418e+00 -8.3388188085464598e-01
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8 -7.6955423003026269e+00 -1.3330490711322678e+01 3.2198883597865581e+01
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9 -5.6451797418385787e+00 1.3703447743044705e-01 1.2438564049293710e+00
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10 8.1970312589029746e+01 1.8901344197998323e+01 -7.6804502158236602e+01
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11 -9.9623834807537648e+00 -1.2063985935478257e+01 9.8149600848577947e+00
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12 6.6390803648804933e+01 7.7416547844323759e+01 -1.0251227764683274e+02
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13 -1.3551585037918830e+01 -3.6065386748220142e+01 3.6853405974077049e+01
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14 -3.2837209388190558e+01 -3.0720562496461838e+01 1.0329597543938771e+01
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15 -2.2873927088048177e+01 -1.6124397012641587e+01 4.3081420391749923e+01
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16 -9.7092580240378680e+01 7.6805766058096722e+01 2.2551044477930834e+01
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17 4.2101174324583191e+01 -5.7402351745460194e+01 3.0940472749496621e+01
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18 2.7185549318300275e+00 2.7293151201690996e+01 -1.1031990986607916e+02
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19 -3.1730292124836687e+01 -3.9630685029561079e+01 4.7371969938244661e+01
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20 2.9011737193006660e+01 1.2337533827870082e+01 6.2947939927834497e+01
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21 2.8232003255838382e+01 3.5093033729887964e+01 -1.0548961579957985e+02
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22 -5.0045186259925117e+01 -3.4011670666288083e+01 3.7391132528990354e+01
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23 2.1813183004086735e+01 -1.0813630635998841e+00 6.8098483270589497e+01
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24 -2.4828750178936197e+01 9.6388338828877693e+01 -5.7326948398008653e+01
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25 -1.9689710371376442e+01 -6.6594809397223244e+01 1.0930011630931592e+01
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26 4.4518460550312639e+01 -2.9793529431654441e+01 4.6396936767077065e+01
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27 -1.3292774366402444e+01 1.0824826079287187e+02 -3.6660087749220551e+01
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28 -2.8665216034376339e+01 -6.4707180983415128e+01 1.4345369157760857e+00
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29 4.1957990400778783e+01 -4.3541079809456747e+01 3.5225550833444466e+01
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...
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