91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:02 2021
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epsilon: 2e-11
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prerequisites: ! |
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pair eim
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pre_commands: ! ""
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post_commands: ! |
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change_box all x final 0 12 y final 0 12 z final 0 12
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input_file: in.metal
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pair_style: eim
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pair_coeff: ! |
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* * Na Li ffield.eim Li Na
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extract: ! ""
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natoms: 32
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init_vdwl: 156.973813987572
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init_coul: 0
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init_stress: ! |2-
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3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
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init_forces: ! |2
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1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
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2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
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3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
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4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
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5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
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6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
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7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
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8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
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9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
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10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
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11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
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12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
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13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
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14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
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15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
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16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
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17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
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18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
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19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
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20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
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21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
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22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
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23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
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24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
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25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
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26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
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27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
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28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
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29 -9.2375710858498161e-01 9.8618185495357658e+00 -1.1746348549053547e-01
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30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
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31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
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32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
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run_vdwl: 156.543907523153
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run_coul: 0
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run_stress: ! |2-
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3.9785327522503184e+02 3.9895469050745766e+02 4.2324893277634811e+02 1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01
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run_forces: ! |2
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1 7.9770908685557238e+00 3.1263300438461248e+00 3.4298306629489352e+00
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2 -4.5981402288021949e+00 -1.8240547079225344e-01 1.2821780779427138e+01
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3 -1.1058455694457628e+01 1.6920750764628039e+01 -4.2883307666893185e+00
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4 9.3228785785100676e+00 -1.2765736619920528e+01 -7.6378488510350104e+00
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5 -8.7717517521930546e+00 6.8708334356754959e+00 5.7661388984023052e+00
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6 -1.9723436585046707e+00 -1.4676891696652483e+00 8.3745768534950926e+00
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7 -2.1751047816181259e+00 1.0686284055133276e+01 -8.9602611062623279e+00
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8 -2.8721942770681776e+00 -1.6737458721292807e+01 -8.1480386494636541e+00
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9 3.4184829314194909e+00 -2.2433510744562818e-01 -9.0079910760629911e+00
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10 -4.8319622283505490e+00 -1.3639853492797738e+00 -1.3124330569508336e+01
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11 -1.0950198962021313e+01 -5.0788871686341110e+00 -2.5864664170496283e+00
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12 1.1233713336459465e+01 1.3977065246458587e+00 -6.2565049222114544e+00
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13 1.5760002345996491e+00 1.9116697062578412e+00 -1.1867001788972432e+01
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14 3.3641133388952702e+00 -9.1937759675270669e+00 1.7004771700949902e+01
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15 -2.5835324436682519e+00 5.3321170248389276e+00 -1.0184854760698338e+01
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16 9.6997621371687952e+00 -1.5440938818861500e+00 -6.6462697652263643e+00
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17 1.0437058529383513e+01 8.1236011923281044e+00 3.9816473111608621e+00
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18 -1.8747496811817019e+01 -6.6495428181472249e+00 -1.0168991828169643e+01
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19 -8.3413033313900335e+00 -1.7152615979901213e+01 1.1265270137056755e+00
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20 1.1666811935973637e+01 -6.7788726903708127e+00 5.1630846848771714e+00
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21 3.7911697402069993e+00 1.2850488581455391e+01 7.5762468691380898e+00
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22 1.5172187070013729e-01 -1.8346236349383886e+01 -3.4433235413200353e-01
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23 2.9367551963087539e+00 1.4785185581872371e+01 -3.6116402045049671e+00
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24 1.1663753077645714e+01 -2.4858818813513412e+00 8.7898945146238265e+00
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25 2.0488011827749862e+01 7.3088221098894399e+00 3.2550190497327707e+00
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26 -8.1421255051338672e+00 -4.8467061313644493e+00 7.4804751347983389e+00
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27 -8.4032933275332400e-01 2.6988984837613192e+00 4.1292255325764335e+00
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28 -8.6995438299892029e+00 4.9802675385607555e+00 2.1609082232123948e+00
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29 -9.3495796316717272e-01 9.8347960818160072e+00 -1.1817559166977358e-01
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30 -4.2719921028107649e-01 1.8858294901816268e+00 -3.0511634200808597e+00
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31 3.1690334422304449e+00 -2.8911767107427706e+00 1.3510558335525166e+01
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32 -1.4949717034591869e+01 -1.0041805971853250e+00 1.4315165071629787e+00
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...
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