forked from lijiext/lammps
157 lines
10 KiB
YAML
157 lines
10 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 23:07:41 202
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epsilon: 1e-14
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prerequisites: ! |
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pair meam/c
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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: meam/c
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pair_coeff: ! |
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* * library.meam Si C SiC.meam C C C C Si Si Si Si
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extract: ! |
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scale 2
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natoms: 64
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init_vdwl: -294.561168519792
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init_coul: 0
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init_stress: ! |-
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-2.2038887137312767e+02 -2.2231702131012665e+02 -2.2247104240655943e+02 7.3648974780203380e+00 -6.8098468133799006e+00 4.2641599596627948e+00
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init_forces: ! |2
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1 4.3259750854767764e-01 -1.0952181361492013e+00 -5.6006116651509785e-01
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2 1.5223068279074723e+00 -2.7058973199335146e-02 6.6872199710405511e-01
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3 9.9371677999419372e-02 8.2604998322820489e-01 -6.9132444794760861e-01
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4 -5.4517193058492008e-02 -9.9993948631510476e-01 -2.7332358550489566e-01
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5 3.3373230432052936e-01 5.0125205090296832e-01 4.3836248126229616e-01
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6 -2.8512596284961877e-01 -5.9131432432120290e-01 1.0164565332263620e-01
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7 6.6394555989930915e-01 6.4454713858195878e-01 -1.0004357469081437e-01
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8 1.7281247407407441e-01 -1.4572174050382358e-02 1.4724936549345591e-01
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9 -7.4132589129866178e-01 -2.0605493991682078e-01 5.5039333926167711e-01
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10 -1.2083684554682375e+00 -1.1092620969659381e+00 -1.8162784613013461e-01
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11 1.7073184421888898e-01 -8.0964590667129799e-01 1.1973656568910038e+00
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12 -2.0824554536299247e+00 -2.3176992314792488e+00 -2.1216025911456371e+00
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13 -1.3146833429277938e-01 2.3721711926064581e-01 -4.1717261044749643e-01
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14 -4.0723458299968129e-01 4.0272050812475702e-01 -3.9109504239626358e-01
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15 -5.7015991677923061e-01 7.8331837613660060e-01 -7.7823666667227109e-01
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16 1.0482046884283851e+00 1.1253842526744215e+00 2.3821858524407813e+00
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17 1.4444643028515189e+00 6.8297569686205595e-01 -6.8997109762050313e-01
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18 -6.4876886853047600e-01 -4.4846452254474922e-01 -3.1199190152699630e-01
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19 7.0744032287379044e-01 -2.2747301038076961e-01 7.8282634805313722e-01
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20 -3.1474994346465568e-01 5.3017147771723083e-01 7.1236262148675722e-01
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21 -3.2624472980944930e-01 4.0579550787567675e-01 1.1567928717774874e+00
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23 -5.6013715116148544e-01 -7.8556381010074317e-01 -9.7509816149415962e-01
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24 4.6929376592257155e-01 -4.2436128877907819e-01 1.5996224745910648e-01
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25 -1.1343995032654997e-01 1.7632256816803449e-01 -9.7573048852795718e-02
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26 6.4090523779720687e-01 4.0429250178781917e-01 -4.6843731589048176e-01
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27 -1.1817399531310513e-01 9.6214580085697721e-01 -7.7726277589981785e-01
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28 -9.6561916546192172e-01 1.3409748719926045e+00 -8.3278912896159873e-01
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29 5.3858191776938003e-01 -2.2588778987579516e-01 2.0873533481627771e-01
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30 8.6189677281699817e-01 -5.7161959776460058e-01 2.9054544600914922e-01
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31 8.7736900829230136e-01 -8.6354424411982933e-03 6.9308349917564671e-01
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32 1.1583470276956080e+00 -1.0314405168851248e-01 -4.4545176091464411e-01
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33 9.8878550406159871e-01 -1.0532937427950286e+00 4.1787764611467870e-01
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34 3.9218722012870333e-01 5.2289002596544831e-01 -3.1110984912581663e-01
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35 -6.2880388895321393e-01 7.4484323369274996e-01 -1.1108835820854230e+00
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36 -5.5257323927388935e-01 4.8166068111084126e-01 -4.5547930918214696e-01
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37 6.1028185369145382e-01 -1.1635069556688609e+00 1.3397241707789209e+00
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38 -6.2234010163764375e-01 1.7459855100741684e-01 1.1625356668015341e-01
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39 -1.4258281051963984e-01 7.3439877733166048e-01 1.3704351215343491e+00
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40 -1.6047045148912753e-02 2.1688709578029641e-01 -8.5784287809777182e-01
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41 -1.2152425599986527e-02 -1.6773759134444033e-01 2.7774952326134028e-01
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42 3.7919138969299993e-01 2.9271782273717983e-01 -7.6681317171595653e-02
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43 5.9861434851723194e-01 3.3733283364564071e-01 2.8697967393066470e-01
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44 6.2421382804331815e-01 1.9622319123425624e-01 1.3080406629827634e+00
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45 -9.2550486768831264e-01 8.0690116725011585e-02 -1.9661737541291080e-02
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46 1.4080292277020678e-02 1.0563083302123966e-02 7.7151952750884800e-01
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47 3.5934583816391585e-03 3.8988375411973530e-01 -5.1263278133448731e-01
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48 -3.9796668929281664e-01 -7.2468914521041761e-01 4.8186245127255711e-01
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49 -1.8298142880439321e+00 1.8002301209533944e-01 -1.0020744996901028e+00
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50 -5.8541790800625726e-01 2.4556317209532885e-02 -2.4839525261912054e-01
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51 -8.0757533100708556e-01 -1.2404029511741828e+00 4.7829590564878899e-01
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52 3.4586716312360566e+00 -3.8050903074716329e+00 3.7239096862074104e+00
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53 7.9519973983270642e-01 8.0283186846142796e-01 3.0553193617790586e-01
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54 -2.2936824916381582e-01 3.2270286765403777e-01 4.8584527843471870e-01
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55 7.8263756749869906e-01 -2.9053651252712931e-01 -5.3587542106922204e-01
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56 -1.7964107695626996e-01 -3.3064348696575752e-01 5.8653894623919300e-01
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57 -2.1020019673844947e-01 6.6068055614472376e-01 4.5086995731587431e-01
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58 -5.7326179677723332e-01 3.7178143508551753e-01 -1.1448252202088871e-01
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59 1.5578202489276261e-01 1.1599888625223471e+00 -2.5276342323961734e+00
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60 -2.5476424711454362e+00 -6.7961272584237475e-01 -1.9030000677336878e+00
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61 -3.7927656485185612e-01 -1.2469238743513038e+00 1.3304178072967821e-01
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62 9.9419545458636727e-01 -8.2884838986402398e-01 7.4103114940356063e-01
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63 7.3533009035327668e-02 -7.0509323811366853e-01 2.4535215113611608e-01
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64 1.3067722952287268e+00 1.7737090528979478e+00 8.9345357265121406e-01
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run_vdwl: -295.192088572395
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run_coul: 0
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run_stress: ! |-
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-2.2175069951410873e+02 -2.2317205110225299e+02 -2.2431298874586093e+02 9.1048287816795401e+00 -9.4987002681423558e+00 7.6979617216741225e+00
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run_forces: ! |2
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1 4.0670787446735868e-01 -1.0317711814184340e+00 -4.8319998345016724e-01
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2 1.4759593569094511e+00 4.6982842117000434e-02 7.1830345725449940e-01
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3 2.3480759213784119e-01 8.6204584235031745e-01 -8.5391363619286831e-01
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4 -6.7546973314552616e-02 -9.8771183504212567e-01 -1.9249169481366923e-01
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5 4.3825142164137021e-01 5.5931633306716466e-01 3.4081741963151058e-01
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6 -3.6487422547644266e-01 -5.2754339584156673e-01 5.0992511084941183e-02
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7 6.6690897017837036e-01 5.7275944657460887e-01 -1.2955879493279721e-01
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8 2.7713316239026065e-01 -3.8536279368446280e-02 1.9761490773573187e-01
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9 -7.0158407881916929e-01 -1.9280646516456101e-01 4.8167139468029985e-01
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10 -1.0846682409841781e+00 -9.9199523947944535e-01 -3.3746144642664344e-02
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11 -3.9320694116312449e-02 -5.2704213391571941e-01 9.8194476187464796e-01
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12 -1.1089396806505385e+00 -1.3747931753813061e+00 -1.2961555310118085e+00
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16 5.8669555278132424e-01 6.3199106146143968e-01 1.2002624645092832e+00
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17 1.0490808439491000e+00 2.9887016902694907e-01 -3.3987630426096538e-01
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18 -6.5651864201479726e-01 -4.4199521745110326e-01 -4.7485137223301832e-01
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21 -3.7648912787472466e-01 4.5747881641337318e-01 1.1211752468057790e+00
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22 -9.1495997161823628e-01 1.5357454413521077e+00 -1.5355533494339799e+00
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23 -3.8285685396373348e-01 -7.4607153529957304e-01 -8.5103672499051397e-01
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25 -1.3893818627685284e-01 1.6946175429543886e-01 -5.1150760827142427e-02
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27 -3.6833231098214902e-02 8.3279849745444823e-01 -6.5696629943074702e-01
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30 8.5930763892571349e-01 -5.7232098467301040e-01 3.5997121136899102e-01
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31 9.0298102453414830e-01 1.8334465941372446e-02 7.0118153750028389e-01
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32 1.1393594186395417e+00 -1.1583170456818115e-01 -4.2853254122168205e-01
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33 3.5831939738229734e-01 -5.6637392326550717e-01 6.8389786528409546e-02
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34 4.4675393762841575e-01 5.7798696320017084e-01 -3.4106479174381077e-01
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35 -5.3063073909642267e-01 6.8658315257556879e-01 -9.9483095496847840e-01
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36 -4.9792018759301682e-01 3.9689504644988061e-01 -3.6383934957630482e-01
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38 -7.2159973439426972e-01 1.8692808711749365e-01 4.4225877618024878e-03
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39 -9.7844594334068891e-02 6.9555645079241391e-01 1.3763510669478296e+00
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41 -1.7222005031601451e-01 -2.9678275127081055e-01 1.5288133173274843e-01
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61 -3.9035759234080558e-01 -1.3709294657511926e+00 2.3825124625856176e-02
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62 9.0959626763815526e-01 -7.7535279401241142e-01 6.5230949186998721e-01
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63 1.3688789168094173e-01 -7.6162995229896358e-01 8.7931301548221485e-02
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64 1.3342729822750883e+00 1.7183762238898637e+00 8.3317181713894350e-01
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...
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