156 lines
10 KiB
YAML
156 lines
10 KiB
YAML
---
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lammps_version: 5 May 2020
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date_generated: Wed May 27 10:27:56 202
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epsilon: 5e-13
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prerequisites: ! |
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pair tersoff/mod
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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: tersoff/mod
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pair_coeff: ! |
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* * Si.tersoff.mod Si Si Si Si Si Si Si Si
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extract: ! ""
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natoms: 64
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init_vdwl: -271.724273648021
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init_coul: 0
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init_stress: ! |2-
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4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00
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init_forces: ! |2
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5 -2.2339471154402837e+00 -4.0007755923806543e-01 1.2555572333857423e-01
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4 -2.5214919613545850e+00 3.0505938787742286e+00 8.5556867413215443e-01
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9 -6.9326758274324463e-01 -2.8733710553178735e+00 -2.4740438488877459e+00
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11 3.7082399304089573e+00 -4.4335060560642923e+00 3.5780289702018742e+00
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13 -1.0545105917528061e+00 5.9534933227328537e+00 -1.2541339268562639e+00
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8 3.0016862396459665e-01 9.5380838768747189e-01 -1.3651064654046985e+00
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27 2.9093832181966754e+00 -5.2366747707677330e-01 1.7866950461283688e+00
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64 3.5261103084670364e+00 3.7869432645771459e+00 5.8249511151439197e+00
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43 8.2163161790382777e-01 -5.6551284520222911e+00 3.5034152559291865e-01
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47 3.2198087191803304e+00 2.1050004196645213e+00 1.1081985447058491e+00
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38 -8.4063356882763873e-01 -5.1045205546434858e-01 7.5648910376227496e-01
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25 1.0523978389374937e+00 -5.2326428640524392e-02 1.5897502115131033e+00
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46 -8.0311065526091541e-01 -1.8070192617844101e+00 5.9279212669666430e+00
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59 3.7290396548099460e+00 2.9236672921889606e+00 -3.5739265191731291e+00
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34 7.9555324781102965e-01 -1.0583159648069751e-01 1.3094669311144647e-01
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50 -2.7634926151772410e-01 3.1171696810177565e+00 -1.2591746592873663e+00
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55 1.7020114280700853e+00 -3.1207712150229088e+00 -4.5927309465946955e+00
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28 8.9638119308977648e-01 1.9996170391979944e+00 4.7622873174925884e+00
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63 2.2829467996296287e+00 -4.8025431165588612e+00 -4.2319407270880705e-01
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54 3.1961654886581594e+00 -3.9231725683375429e+00 -2.8101612958752127e+00
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62 -3.8148306661769906e+00 3.5439712709911046e+00 -2.7497767002061515e+00
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run_vdwl: -275.301478992035
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run_coul: 0
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run_stress: ! |2-
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3.7648596612475586e+01 4.0392775754357999e+01 4.2450922933587087e+01 -6.7686158075529761e+00 2.6503184957410216e+01 6.7047212014675468e+00
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run_forces: ! |2
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...
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