87 lines
5.3 KiB
YAML
87 lines
5.3 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: 5e-13
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prerequisites: ! |
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atom full
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angle cosine/delta
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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/delta
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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: 20.6509813301781
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init_stress: ! |2-
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4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00
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init_forces: ! |2
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1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01
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2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01
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3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01
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4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00
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5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01
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6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00
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7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01
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8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00
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9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02
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10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01
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11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00
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12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00
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13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01
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14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00
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15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00
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16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01
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17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00
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18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00
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19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00
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20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00
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21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00
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22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00
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23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00
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24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00
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25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01
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26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00
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27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00
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28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02
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29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00
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run_energy: 20.5727973982101
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run_stress: ! |2-
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4.0414601145881797e+01 -2.2259720000355941e+01 -1.8154881145525859e+01 3.4356097430708736e+01 -5.1760682620031746e+00 -3.0219001073831366e+00
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run_forces: ! |2
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1 1.5854493147994463e+01 2.5625041903632990e+00 -1.8403707584219074e+01
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2 -1.0778147157154860e-01 -8.7954374413254754e-01 -7.1033263283978343e-01
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3 -3.5903740231366399e-01 2.6747382244473819e+01 2.7776094765308599e+01
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4 -4.3667455132583095e+00 -9.9043336720964916e+00 2.2554137013680173e+00
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5 -1.5435306686274910e+01 -2.3368620551346389e+01 -1.0071205010683155e+01
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6 9.7004722937708081e+00 2.8185574443378769e-02 -2.6469111215932317e+00
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7 -4.2051376166149819e+00 3.8059875922956321e+00 -9.2948254913796591e-01
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8 -4.0811558306056366e+00 -1.3725195219352727e+01 9.4305267102762294e+00
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9 -5.3018040121457650e+00 5.1712375236873847e+00 -5.5170438746634645e-02
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10 8.5884631851414461e+00 1.8977169595422655e+01 -1.3503733846157104e+01
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11 -8.2489793835708181e+00 -3.8307795657532537e+00 4.3670355271621792e+00
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12 -2.2854196014067192e+00 -2.5730964210485894e+00 -5.5327026624884059e+00
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13 6.8857552776933595e-01 1.7099649678302427e+00 8.4476951940004152e-01
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14 5.0388676050555610e+00 -4.1380632752237574e+00 -2.2619786920581975e+00
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15 4.2713089863647529e+00 -2.6164691252678391e+00 7.6327855841331669e+00
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16 -1.6264161996020330e+00 4.5902884407035538e+00 4.2906258286847176e-01
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17 1.8756029712680160e+00 -2.5566185549983746e+00 1.3795361474068404e+00
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18 1.5949074618033343e-01 1.6020315457790026e+00 -6.4757984092122172e+00
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19 -1.8652368265982293e+00 -2.3286173150011660e+00 2.7801057275919874e+00
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20 1.7057460804178959e+00 7.2658576922216334e-01 3.6956926816202298e+00
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21 2.3015994659382839e+00 2.8609989652412136e+00 -8.6002184142673883e+00
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22 -4.0843967543541453e+00 -2.7748751066344628e+00 3.0465239349836288e+00
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23 1.7827972884158614e+00 -8.6123858606750758e-02 5.5536944792837595e+00
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24 -1.4105671680157137e+00 5.4757757163247867e+00 -3.2567653472769451e+00
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25 -1.1213719131694582e+00 -3.7848791001392357e+00 6.1939772997236853e-01
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26 2.5319390811851719e+00 -1.6908966161855510e+00 2.6373676173045766e+00
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27 -6.3028932344593258e-01 5.1333019072248991e+00 -1.7384473964198532e+00
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28 -1.3620336377103737e+00 -3.0692701554272013e+00 6.6735136389115601e-02
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29 1.9923229611563062e+00 -2.0640317517976978e+00 1.6717122600307377e+00
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...
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