91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
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lammps_version: 5 May 2020
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date_generated: Fri May 15 23:19:20 202
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epsilon: 5.0e-12
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prerequisites: ! |
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pair eam
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pre_commands: ! |
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variable units index metal
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam
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pair_coeff: ! |
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1 1 Ni_u3.eam
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2 2 Cu_u3.eam
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natoms: 32
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init_vdwl: -119.530487743563
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init_coul: 0
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init_stress: ! |2-
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4.8826272345202817e+01 4.5850488601145123e+01 4.1343857791628459e+01 4.4988644962998467e+00 -4.9951074981736998e-01 -2.1768789288131187e+00
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init_forces: ! |2
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29 8.0800296830781970e-01 2.3879075266467829e+00 -8.3048670580586403e-02
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4 2.7343534029869865e-01 -2.9878342106756367e-01 -1.2265223367116376e+00
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8 -1.4720323385487724e+00 -1.4228179264986509e+00 9.6490960676696425e-01
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13 -6.5176153773352563e-01 8.5767931224231297e-01 -1.0911744305807993e+00
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15 -7.3903169091302345e-01 7.5680244318270884e-01 -7.2708235694598555e-01
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3 -8.8972662160783789e-01 3.8990091972163423e+00 -1.0661156728781842e+00
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10 -7.8846939852443865e-01 -3.8705457047816734e+00 -2.4629929283458956e+00
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11 -9.8435494678902746e-01 -7.0900821618683274e-01 8.7706624584090875e-01
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16 2.4583295121993398e+00 -2.1972676866087717e+00 8.3284121924556553e-01
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21 4.0030874815543029e+00 1.0711165397007254e+00 2.4473954375123813e-01
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26 -1.3811106600228646e+00 -3.5588639228797661e+00 2.8632910127148117e+00
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7 -1.6363024522676575e+00 2.1007504896592857e+00 -3.9914508545625160e-01
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9 5.7947847523538809e-01 -1.0536323905325453e+00 -6.4053794186990365e-01
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12 1.1287163019780053e+00 -2.0776211837684415e+00 -2.0233323652665197e-01
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2 -4.1490810252266974e-01 -1.6223974813453232e+00 9.8899266934997998e-01
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18 -2.9490223023424624e+00 -6.7264893552133265e-01 -1.3875167298795910e+00
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19 -3.1847050581559415e+00 -1.8169235559519932e+00 8.0598800871995424e-01
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24 2.6007360409657871e+00 1.8259122746264185e+00 1.8348671705526824e+00
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6 9.3578152728737196e-01 4.2423394202927650e-01 -1.1063087875863249e-01
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20 4.8971016839265114e-01 3.9218805807784085e-01 -7.3184770760670148e-01
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22 1.8086294180444197e-02 -2.0048898956069334e+00 -2.5326361122481866e-01
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25 1.5827181697200143e+00 3.6148366642417934e-01 -1.0499794196925945e+00
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5 1.7730142843252130e+00 3.4084808701534719e+00 7.4953511407886242e-01
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27 1.1415770912387406e+00 3.1938755741801723e-02 1.8323119673595856e-01
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28 1.1504782845312334e-01 1.3053527012833483e+00 1.6722391212961463e+00
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1 -6.4076239230307086e-03 1.4271865784071405e+00 5.0439174022242561e-01
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14 1.2901780857744278e+00 -2.0966095595276873e-01 1.5801785995295483e+00
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17 9.9925856969280202e-01 2.8118162051561075e+00 -1.7641749946493385e-01
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23 1.0999852359764739e+00 2.9307377042640232e+00 -1.8605350165432875e+00
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30 -9.9030220835307969e-01 -5.9609338894221275e-01 -1.8459334541555570e+00
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31 -3.9990682938968608e-01 -2.4015626569287210e+00 1.6801191688208930e+00
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32 -4.8091016044865871e+00 -1.4798789422382359e+00 -4.6731344040392714e-01
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run_vdwl: -119.870792403123
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run_coul: 0
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run_stress: ! |2-
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4.7751995066352151e+01 4.4830156042194794e+01 4.0389886435910626e+01 4.2184912902327492e+00 -5.6543256799494823e-01 -2.0752485517795161e+00
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run_forces: ! |2
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29 7.5690592801898815e-01 2.3151863977187501e+00 -5.6022314357905889e-02
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4 2.6331390998279414e-01 -2.7131757020660047e-01 -1.2171723766818878e+00
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8 -1.4819123498210278e+00 -1.3892127647468901e+00 9.4351114037722761e-01
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13 -6.7030752430639429e-01 8.1027363373017303e-01 -1.0419798308062822e+00
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15 -7.2914425790656268e-01 7.3381515730032987e-01 -7.0649536261355972e-01
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3 -8.2862609949331145e-01 3.6488186893647363e+00 -1.0624581553334507e+00
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10 -6.1483994156789068e-01 -3.7021751622708732e+00 -2.3234131680128005e+00
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11 -9.5907408526990645e-01 -7.3338326161574841e-01 8.4459514391866075e-01
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16 2.2537479937597746e+00 -2.1115143339299585e+00 7.8862148815663591e-01
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21 3.8499378367182593e+00 9.5004430642537196e-01 2.6813205101176563e-01
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26 -1.2549911173346853e+00 -3.3303513611819771e+00 2.7419485545991917e+00
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7 -1.5803819585422452e+00 2.0775725635516813e+00 -4.1643485965418925e-01
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9 5.9616913379864100e-01 -1.0900041633317910e+00 -6.6263113823586650e-01
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12 1.1188274327648378e+00 -1.9856343707557884e+00 -1.8931698797528046e-01
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2 -4.1672554481721213e-01 -1.6030271664710254e+00 9.7652355703236493e-01
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18 -2.8528759296970057e+00 -6.4627753964043022e-01 -1.3476345322887988e+00
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19 -3.0612708341260451e+00 -1.7499039144402915e+00 7.5685549599560620e-01
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24 2.4838924866176000e+00 1.7760409543710471e+00 1.7927340588029941e+00
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6 9.3519811444520051e-01 4.3790210252755352e-01 -1.1115261874946925e-01
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20 4.7860017665455917e-01 4.0873358602741239e-01 -7.2787329983734494e-01
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22 4.5683760799552345e-02 -1.9499040012633670e+00 -2.4911444772283134e-01
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25 1.5498059277046197e+00 3.7493980878195188e-01 -1.0267705215988105e+00
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5 1.6772659871839077e+00 3.2412248124601644e+00 7.8861775101712162e-01
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27 1.1181252050394743e+00 2.1210906682851027e-02 1.5259049481566841e-01
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28 8.6158085875367885e-02 1.2958084369079632e+00 1.6341119769792032e+00
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1 -6.8020837225162042e-02 1.3929213106632692e+00 4.9572035003963544e-01
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14 1.2851416793310484e+00 -1.0078910089733506e-01 1.4693455274495928e+00
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17 9.8653851440129303e-01 2.7301368714775602e+00 -1.8133160965911002e-01
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23 1.0757192308685777e+00 2.8092242654474213e+00 -1.7775969588994822e+00
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30 -9.5705266545383005e-01 -5.7810207051480700e-01 -1.7663162149693394e+00
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31 -4.2417243253557779e-01 -2.3534705046561171e+00 1.6411799159456588e+00
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32 -4.6616358258676422e+00 -1.4287865175152361e+00 -4.3077310874491803e-01
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...
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