90 lines
5.6 KiB
YAML
90 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:21 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/fs
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam/fs
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pair_coeff: ! |
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* * AlFe_mm.eam.fs Al Fe
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extract: ! ""
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natoms: 32
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init_vdwl: -108.262111462389
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init_coul: 0
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init_stress: ! |2-
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9.9880622051717296e+01 9.1747240726677930e+01 8.7601365289659455e+01 5.9087784401945047e+00 -2.1299937451008777e+00 3.4718249594388439e-01
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init_forces: ! |2
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1 1.4220647505801736e+00 2.8000955383927590e+00 -9.2319050073781661e-02
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2 -5.5633074095781621e-01 -2.3647769633074764e+00 7.8868176319954686e-01
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3 -1.0778847439160915e+00 4.5596775142190262e+00 -1.0102225927248045e+00
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4 2.3378709218158031e-01 -8.3292676570515534e-02 -1.3329006533890759e+00
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5 9.9201541154787920e-01 5.9945826015938444e+00 1.2035564391465061e+00
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6 1.4306245643438618e+00 2.0549977651144062e+00 1.8180638296222192e-02
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7 -2.3038192949001317e+00 3.4287442993009449e+00 1.4446091589243593e-01
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8 -1.4647012677240703e+00 -1.3826121958965307e+00 1.3528676613878061e+00
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9 -7.0002491860199412e-01 -2.4319097344790448e+00 -1.7238433059900313e+00
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10 -1.0166690073670877e+00 -3.7407881655830764e+00 -4.2229197850609195e+00
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11 -1.6411568124995635e+00 -3.8659448317210319e+00 2.5005354485570450e+00
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12 1.3093866047607808e-01 -3.5116610088291154e+00 5.7277815561514200e-01
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13 6.1031266294744174e-02 7.0574737113421093e-01 -1.4146493204442210e+00
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14 1.4790295447530641e+00 -4.3134276808479749e-01 1.5232769366233945e+00
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15 -1.0963909466469939e+00 6.2457965041111041e-01 -1.9891144652287238e-01
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16 4.9208682430764341e+00 -3.5622966458847753e+00 1.5978213703961011e+00
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17 1.7172967257780336e+00 4.4833230131032371e+00 8.6651296155197477e-01
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18 -3.0418768827395826e+00 -8.4198067569250157e-01 -1.3469481862412083e+00
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19 -3.4740628338390791e+00 -1.5699309739845357e+00 7.4038432955001199e-01
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20 8.2905809585865176e-01 7.8229445413633147e-01 -1.1131849350555523e+00
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21 4.6304317520425782e+00 3.6483022560377498e+00 1.0942333727402151e+00
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22 -2.6563287132443747e-01 -1.9903139906951022e+00 -3.3293658854661151e-01
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23 1.5546501935324075e+00 3.1537689232958046e+00 -3.6308172935454626e+00
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24 2.4735088089599575e+00 2.1916364979867784e+00 1.7162964579096276e+00
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25 1.4961542139978541e+00 4.6166094159532584e-01 -9.8132505610006560e-01
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26 -2.0846432430440074e+00 -4.6626559139327997e+00 4.8192651763373124e+00
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27 4.9538055859465935e-01 -1.0501728328691109e+00 -7.0766065364565689e-01
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28 -3.5151036557319193e-01 8.9287294377213611e-01 1.3721446098470014e+00
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29 1.1470786976346550e+00 2.2129072730908512e+00 -1.8064557067363227e-01
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30 -1.0374660230195671e+00 -1.1402475422746554e+00 -1.7211546087860548e+00
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31 -1.0712777798403222e-01 -2.4507774686205819e+00 1.0846841028356100e+00
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32 -4.7946208495149687e+00 -2.9144866547588686e+00 -1.3852412930860005e+00
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run_vdwl: -109.421760327124
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run_coul: 0
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run_stress: ! |2-
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9.7321790151683032e+01 8.9726181847598752e+01 8.5108697468923864e+01 5.4985923819753797e+00 -2.2363627964466568e+00 4.7695776857019978e-01
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run_forces: ! |2
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1 1.2679194886054646e+00 2.6787268858296414e+00 9.7023827299581675e-03
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2 -5.5815898277144038e-01 -2.3090914306107573e+00 7.7129085256173746e-01
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3 -9.0701490664425277e-01 3.9988150514788630e+00 -9.0008377838410702e-01
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4 2.1760036877107486e-01 -3.5592028900505723e-02 -1.3241879269726802e+00
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5 8.7191382908658766e-01 5.5025947096510439e+00 1.2269578107092691e+00
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6 1.4320309112831469e+00 2.0271259799586265e+00 -4.5496868330302566e-03
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7 -2.0055825566447965e+00 3.2691589608305760e+00 1.0134836971121294e-01
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8 -1.4686427349869116e+00 -1.2816756190774403e+00 1.2930511003067942e+00
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9 -6.4120552539828712e-01 -2.4385069051766362e+00 -1.6951251844611397e+00
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10 -6.2209257619918201e-01 -3.4962227672673376e+00 -3.7799754582118790e+00
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11 -1.5341640045915756e+00 -3.6794922955899305e+00 2.3169074025641407e+00
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12 1.0716306131848929e-01 -3.1612337564358306e+00 5.4689025366733734e-01
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13 -3.4865083527509999e-02 6.2163633221569436e-01 -1.2767015747690553e+00
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14 1.4759289180607154e+00 -1.9983903928235117e-01 1.3165181136760309e+00
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15 -1.0859468934837868e+00 5.7512146638833528e-01 -1.9208548742570955e-01
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16 4.2650302076169417e+00 -3.3898349033764879e+00 1.5150959333645790e+00
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17 1.7075552543987051e+00 4.2197797415562528e+00 6.8658143676544903e-01
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18 -2.9282428817784707e+00 -8.1722879256446568e-01 -1.2768017170708874e+00
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19 -3.3028429922142437e+00 -1.4969402957853979e+00 6.6796170315879078e-01
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20 8.2458362952654385e-01 8.3101411589898766e-01 -1.1162304568819137e+00
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21 4.1973022930400949e+00 3.2131020492334490e+00 9.9992489898285064e-01
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22 -2.1782086247662638e-01 -1.8782889044649795e+00 -3.3002646429455057e-01
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23 1.3378055708885839e+00 2.8417725691838442e+00 -3.3299911840808853e+00
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24 2.3314022784432149e+00 2.1821654533604953e+00 1.6556156861679943e+00
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25 1.4357165303696771e+00 4.2664400867737490e-01 -9.4597021021657834e-01
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26 -1.7463565218649646e+00 -4.0460118685059721e+00 4.3667870871022822e+00
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27 4.1107143320055650e-01 -1.1331997756369530e+00 -7.2860925822132971e-01
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28 -4.1072299435514803e-01 9.1485902771452987e-01 1.3319976358714796e+00
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29 1.1026069599653305e+00 2.0767178601615672e+00 -1.4719919616790900e-01
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30 -9.3823645826167124e-01 -1.0624295742838414e+00 -1.6161620718496021e+00
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31 -1.4173053658599111e-01 -2.3849422802844553e+00 1.0354387068087780e+00
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32 -4.4420042227902661e+00 -2.5687039748959393e+00 -1.1783697183074275e+00
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...
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