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 18:51:42 202
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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/squared
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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/squared
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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 1.92161 1.93732 2.0944 1.89368
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extract: ! ""
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natoms: 29
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init_energy: 36.0116244857696
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init_stress: ! |2-
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8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00
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init_forces: ! |2
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21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01
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22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00
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23 2.4239801914854020e+00 -1.1720158000328018e-01 7.5093797211447315e+00
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19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00
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18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00
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20 1.5892485990775573e+00 6.7897678745836465e-01 3.4270699507746878e+00
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28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02
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4 -1.3446595520418755e+01 -2.2181069771530421e+01 1.0187597408474065e+01
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10 1.2247520733235257e+01 4.1033325862807835e+01 -5.0764387285481298e+01
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11 -1.9071008591398073e+01 -6.9550786949759864e+00 8.9310415097292459e+00
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12 -9.1828648227777592e+00 -9.9772460049552834e+00 -8.2675858964899156e+00
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14 1.4059070105311534e+01 -8.7509516574437978e+00 -6.1079079436202699e+00
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3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01
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6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01
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7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00
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15 1.1315677074901217e+01 -5.6933727403424861e+00 1.6802631741136203e+01
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8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01
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9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01
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16 7.2828609161904678e-01 8.8805455458996914e+00 4.5572456695616639e+00
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17 1.3295389605285770e+00 -1.8107091889879334e+00 9.7708980760073227e-01
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5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01
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13 2.5145600252057134e+00 6.3654259163401878e+00 -1.8817284503284260e-01
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2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00
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1 3.9967364035766614e+01 8.6912955121737934e+00 -3.1895072718403561e+01
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27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01
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29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01
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24 -1.1665841097451561e+00 4.5345815666033644e+00 -2.6997159303819025e+00
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25 -9.3576753186569328e-01 -3.1351754170904935e+00 5.1273860390755299e-01
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26 2.1023516416108494e+00 -1.3994061495128705e+00 2.1869773264743495e+00
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run_energy: 26.1675352329513
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run_stress: ! |2-
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6.2576019069139306e+01 -6.0860801678726162e+01 -1.7152173904131602e+00 5.0010514835868449e+01 -2.5620832842513124e+01 -1.4221451793506560e+01
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run_forces: ! |2
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21 6.1109204941448436e-01 7.0999737764087489e-01 -2.2566864027357312e+00
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22 -1.0410043275800609e+00 -6.8558865111744138e-01 8.1771769653891901e-01
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23 4.2991227816557653e-01 -2.4408726523433510e-02 1.4389687061968122e+00
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19 8.3101921479118990e-01 1.0583749329236165e+00 -1.2993731762218426e+00
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18 -9.8995279817258641e-02 -7.5631006574017379e-01 2.9593774651803217e+00
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20 -7.3202393497393126e-01 -3.0206486718344266e-01 -1.6600042889584792e+00
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28 -3.9170468228166465e-02 -9.1581870730467918e-02 7.8873212599255699e-04
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4 -1.0348744110198286e+01 -1.3094301866734417e+01 1.0128169901801693e+01
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10 1.2396338462040639e+01 3.4332880451417964e+01 -4.1601518933016564e+01
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11 -1.8145647028143578e+01 -4.2265898912400477e+00 7.6862976472209601e+00
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12 -5.2076108717465459e+00 -1.3047421301665519e+01 -4.1603314493525314e+00
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14 1.2082035262688338e+01 -9.4165918550001049e-01 -4.5537527658096337e+00
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3 -1.5182007813606839e+00 3.2285255139145235e+01 3.9064404411028590e+01
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6 3.4393337686199708e+01 -3.8003235361688583e+00 -1.8093233227629561e+01
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7 -1.2106262519144842e+01 1.1078045184351328e+01 -2.6100423851877861e+00
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15 7.2870758492678789e+00 -3.1937612071599899e+00 8.8378414744931124e+00
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8 -8.3560236482204910e+00 -2.5182156552649889e+01 4.8130027344858803e+01
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9 -1.1471272138640636e+01 1.1840316345901936e+01 -4.9712898842505426e-01
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16 2.8635260343706244e+00 7.3964256110471656e+00 3.5494695660817350e+00
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17 6.6459395223166917e-01 -9.1957107440755292e-01 4.9267384061220348e-01
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5 -3.2375489345607832e+01 -3.4370610680893911e+01 -2.0168357918693932e+01
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13 8.7158531706520215e-01 2.3170016775399565e+00 1.5314194584713752e+00
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2 -1.4629435066474996e+00 -1.1780884627980214e+01 -9.8145855796458612e+00
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1 3.0433701385846341e+01 1.1307355514996834e+01 -1.7921352396807546e+01
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27 -2.0166798479784136e-02 1.5319986542267661e-01 -4.9145781401381948e-02
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29 5.9337266707950601e-02 -6.1617994692208702e-02 4.8357049275389391e-02
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24 3.3893778636536553e-01 -1.2990937371098246e+00 7.6550793422416807e-01
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25 2.4572908656485981e-01 8.9465900936050491e-01 -1.4853157901068351e-01
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26 -5.8466687293022535e-01 4.0443472774931966e-01 -6.1697635521348460e-01
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...
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