forked from lijiext/lammps
156 lines
10 KiB
YAML
156 lines
10 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:26 202
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epsilon: 2e-08
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prerequisites: ! |
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pair sw
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: sw
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pair_coeff: ! |
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* * CdTe.sw Cd Cd Cd Cd Te Te Te Te
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extract: ! ""
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natoms: 64
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init_vdwl: 26.7735450040197
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init_coul: 0
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init_stress: ! |2-
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9.2215589743259159e+02 9.2929136989037136e+02 9.3631381668759911e+02 -5.3594035381468430e+00 4.2951811491157862e+01 3.2493816047643775e-01
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init_forces: ! |2
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1 -2.2842357687112180e-01 4.5711301027610736e+00 1.0663499172221975e+00
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2 -3.2460200489793500e+00 -5.2454244934730698e-01 -8.8554577908093124e-02
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3 1.8982766778217899e+00 1.4247248986395151e+00 3.3417857760650416e-01
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4 -3.7550229530879480e+00 3.9276906070864501e+00 -2.7341852448360364e+00
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5 -4.9428952375813591e+00 -1.5230856400759230e-01 -5.1101382630543268e-01
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6 -2.4756292474045267e+00 3.2153632611075387e+00 3.1547575563672856e+00
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7 -9.1188184724900223e-01 -3.5329926484337690e+00 6.9677168336485051e+00
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8 1.4294689068331063e+00 2.2636360745056776e+00 -4.0762210594579216e+00
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9 1.2794779935016463e+00 -3.2797474990238538e+00 -5.6200604186324750e+00
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10 -7.6407515298239637e-01 -3.2691443152328672e+00 -4.3863741561204703e+00
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11 3.3861615867750707e+00 -4.9683858971114292e+00 4.1895205613535911e+00
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12 -8.2360448938242783e+00 -5.7062639185796451e+00 -1.7633724482362065e+00
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13 1.2158031330244996e+00 5.1423663033205678e+00 -2.8966995612129622e+00
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14 -1.3195428576137587e+00 5.1767642060630443e+00 2.3833307269095259e+00
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15 -4.6359026110831358e+00 7.1029582514682552e+00 -2.3130720807547620e+00
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16 3.1090011637105852e+00 -2.8708952335092541e+00 6.7224226467307773e+00
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17 6.0070675731921135e+00 4.3687665039809715e+00 -6.5168175462804641e+00
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18 -2.5811293221725813e+00 1.5826127169940429e+00 4.5091166627861483e+00
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19 -4.8754191121854851e-01 -1.4191538952970415e+00 -4.3840175796712788e-02
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21 3.6257760541440107e+00 2.2065869922267831e+00 -4.4279331735523897e+00
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23 5.7665250365337188e+00 5.8416202202466057e+00 1.4055520057744932e+00
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25 -4.0282792670412881e-01 -3.1185048295924478e-01 2.2254328237573522e+00
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26 8.3947981463781063e-01 -5.9385867219744581e-01 4.9885662492381027e+00
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27 2.9196375113283430e+00 3.2105451949929535e+00 4.6622933045440584e+00
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28 -6.7825287943553403e-01 5.5346595493857604e+00 4.7360555350433335e+00
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29 -6.4288306313241170e+00 2.1891252257805252e+00 8.0180629914706292e-01
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30 -4.6434600040657710e+00 -1.0277167779353258e-01 -1.1644667817110257e+00
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31 -3.4570968391377588e+00 2.0254336267386726e+00 9.7920837703037578e-01
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32 -4.5990540370898660e+00 1.9017862542180055e+00 1.1279561864346763e+00
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33 4.6732735059827046e+00 -4.6315169323752414e-01 4.0035554891858105e+00
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34 3.7681877949608844e+00 3.8683708170062236e-01 -1.1310375100028460e+00
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35 2.3440526742011376e+00 2.0906011640072126e+00 3.1911938441203187e+00
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36 -2.1676126497687140e+00 -5.7474381104436114e+00 7.9938381326243613e-01
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37 -3.1469638906320352e+00 2.3148038858393392e+00 -3.0837091562348684e+00
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38 -2.1812156988259108e+00 -4.7195703108168696e-01 1.0920297748904253e+00
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39 5.7415977036661667e+00 -9.3203605339588413e-01 -7.1228166877454759e+00
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41 -8.9015251000077145e-01 -3.6085163924588057e+00 -3.0489396933152202e+00
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42 -8.0640816842653020e+00 -3.7533193854127642e+00 1.3753933975437806e+00
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43 1.5935624218461042e+00 -9.3085936553350273e+00 -6.9183248149807930e-01
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44 7.3035711284712184e+00 -5.3542243951685702e+00 1.1949352597693155e+00
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45 -4.1660294761409054e+00 -3.1889192185217807e-01 -4.5619609508020380e+00
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47 4.5133603899464427e+00 2.5040501555312593e+00 3.0194519497094119e-01
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48 4.8028621015371495e+00 -2.1678018622276980e+00 -1.2048945707498988e+00
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49 -5.5900952571860074e+00 -7.0476051494345873e+00 -3.1532606769630389e+00
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50 -7.4120646899657228e-01 5.2581666380246004e+00 -1.0794641205685305e+00
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51 -1.8258352996541620e+00 1.3105333422172052e+00 7.7936770351283249e+00
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52 7.8689290486835999e+00 -4.8945300694074909e+00 3.4814408430853940e+00
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53 4.0050004638824044e+00 4.0608447613902179e+00 3.4204359602701251e+00
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54 2.8871025201085763e+00 -5.6941671339881497e+00 -4.2393473872817040e+00
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55 1.0013193616042407e-01 -4.4362680414767386e+00 -5.1340494338819598e+00
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56 2.0753540120539835e+00 -7.6011086760469038e-01 -2.5820593578923114e+00
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57 5.6640134231150419e-01 2.7969953024820127e+00 -1.5623865556692038e+00
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58 5.7691847316800571e+00 -2.1903252845174292e-01 8.9352008938660221e-01
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59 4.7076687123646712e+00 3.7686319760374349e+00 -6.0263320018699726e+00
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60 -4.4328859148421191e+00 -6.9142081266200091e+00 -2.8459986051724675e+00
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61 -4.0134099768670755e+00 3.6106638794841053e+00 -4.3505503690214633e+00
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62 -5.8762448689533544e+00 5.8942813011991326e+00 -4.1862202974892249e+00
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63 6.2441950513095250e+00 -4.6853003614172328e+00 -7.1748142164134499e-02
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64 3.3607381935199805e+00 3.2378383101927035e+00 8.2922830712908908e+00
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run_vdwl: 19.8072602419103
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run_coul: 0
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run_stress: ! |2-
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9.1390363988714034e+02 9.1951651479659233e+02 9.2668428352248520e+02 -5.2984147862115076e+00 3.7625408334862954e+01 3.2051937916419488e+00
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run_forces: ! |2
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1 -1.5284730763200560e-01 3.8172151545616444e+00 1.0168503497368047e+00
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2 -2.8515988027093400e+00 -6.0968372901702494e-01 1.7256603688253935e-02
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3 1.1146389047910072e+00 1.6614111600330044e+00 6.3676683357797126e-01
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4 -3.3648566765740400e+00 3.6516610474224414e+00 -2.9098414971322515e+00
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5 -4.5846512855840436e+00 1.6883148551150473e-02 -4.0868370268280718e-01
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6 -1.3002483767759503e+00 3.2609218497599373e+00 2.9951811804056216e+00
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7 -6.3758260374982312e-01 -2.3667639719647178e+00 6.1040092602077376e+00
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8 7.2611045847713540e-01 1.7131228100338296e+00 -3.3331152296001285e+00
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9 1.0174635499202966e+00 -3.5418896696884814e+00 -5.4414669644351701e+00
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10 -5.6738756794623413e-01 -3.0401734464229921e+00 -2.9313851917820131e+00
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11 2.5396723941201182e+00 -4.0685321809935306e+00 4.0718488306335860e+00
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12 -7.4747296390755338e+00 -4.7547264901392232e+00 -1.1281779474673606e+00
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13 2.0634964577695856e+00 4.4706508799704379e+00 -2.4133549173203712e+00
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14 -1.8242975219825477e+00 4.5526371610706891e+00 2.2486039035720937e+00
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22 -3.9165618778402647e+00 4.2015644461033368e+00 -3.9463232078906452e+00
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23 5.4150041468607126e+00 5.4599185364061054e+00 1.2317227670371538e+00
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58 5.4557851448320749e+00 1.5778525958322920e-01 6.3128743400146203e-01
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62 -5.3282207309127703e+00 5.2572350908152350e+00 -3.5569650679978193e+00
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63 5.5106246291361662e+00 -4.8535178853780963e+00 2.8414203389183856e-01
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64 3.2550859360838498e+00 3.1655780052020859e+00 7.3556532516114617e+00
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...
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