155 lines
10 KiB
YAML
155 lines
10 KiB
YAML
---
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lammps_version: 12 Jun 2025
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date_generated: Sat Jun 28 02:05:40 2025
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epsilon: 7.5e-08
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skip_tests:
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prerequisites: ! |
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pair dispersion/d3
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.manybody
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pair_style: dispersion/d3 zero pbe 12.0 12.0
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pair_coeff: ! |
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* * 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: -9.262365208905907
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init_coul: 0
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init_stress: ! |-
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-1.8070684489400184e+00 -1.8151676587972818e+00 -1.9214656045160385e+00 -4.1552398611662350e-02 -7.1708477689495576e-01 -1.3638434895845036e-01
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init_forces: ! |2
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1 4.5902098789817839e-04 -5.8644978629773647e-03 -2.6408406133661107e-03
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2 4.1982199014784449e-02 7.7916959764193798e-03 4.1558443897029068e-03
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3 -1.0599539792757844e-03 -1.5284332169521351e-03 1.3250223118884837e-03
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4 1.2952856991497433e-02 -1.2730404478657677e-02 6.4718731445336589e-03
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5 1.9307023034193984e-03 3.1031432559456684e-03 3.5451995744968058e-03
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6 6.0636616706111375e-03 -3.4538169677783587e-02 -1.5549049747400578e-02
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7 -5.5478653337834114e-03 9.7600821583422887e-03 -2.1450928627775537e-02
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8 1.7130857345778322e-05 -1.3865617706989978e-04 8.9169898672236724e-04
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9 -5.8527174917375593e-02 8.5011566123799176e-02 7.9837286969283203e-02
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10 -9.9174511839072565e-03 1.3163279651418603e-02 1.2367190434391932e-02
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11 -2.0922974290069146e-02 1.7815882140738044e-02 -3.2459902621222093e-02
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12 9.4039222357564414e-02 3.7466474744230441e-02 -9.4966734853244947e-03
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13 -4.3611814267518499e-02 -7.5650442756871439e-02 4.1545914602129315e-02
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14 1.3914348752299568e-02 -9.8186442802800835e-03 -1.5039031293415077e-02
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15 9.8798535546599037e-02 -9.6939239609266786e-02 -3.5897133280325191e-02
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16 -1.8828442073486242e-02 1.0084986087411906e-02 -1.6621398030147543e-02
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17 1.8867451510264074e-02 -3.3410331491345500e-02 5.8649665544551199e-02
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18 -5.7757206887125963e-03 3.7525853595192938e-03 -1.7465569054932014e-02
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19 7.3146329809646131e-03 -5.0979140560113729e-03 -5.7918420737142111e-03
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21 -7.9108951235184868e-02 -7.4234462412561930e-02 7.8298768615903805e-02
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22 3.3256955620145523e-02 -3.5876586445328144e-03 -5.5658414339945740e-03
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23 -9.4983054020605695e-02 -1.6190745004933202e-01 6.5979271060887509e-02
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24 -3.9837473044145137e-02 2.5364086474447763e-02 -2.8343469776735419e-02
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25 -7.3424007237209311e-03 -1.1672656481381933e-02 -4.2413464201943030e-03
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26 7.1482444510708912e-02 7.9794868353793791e-02 -1.2051823781346548e-01
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27 -1.2443813624392478e-02 -4.4129808570968435e-03 -4.9977268329833803e-03
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28 -5.0454751633624284e-03 -4.8367683932546311e-03 -9.7359649169060924e-03
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29 5.0973784743427265e-02 -3.5296817620736803e-02 -1.5607931852116780e-02
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30 6.9152537806369471e-02 -1.5810796541027689e-03 3.8412601011703504e-02
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31 2.4462923558605833e-02 -3.5045450694678064e-02 -1.9154037874698712e-02
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32 2.9037769573903027e-02 -6.8595441047588591e-03 -3.2736879018502620e-03
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33 -2.3571015849530381e-02 7.4043021911791192e-03 -2.8705284991084993e-02
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34 -1.4606628746139388e-02 -9.1069626591627317e-04 -8.5624452037351886e-03
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35 -3.2510050465712099e-02 -2.8006242053399334e-02 -4.6845305797799261e-02
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36 6.2991583419599942e-03 2.3238387766758104e-02 -5.8116099154175305e-03
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37 2.6891581070278874e-02 -1.3896981529101357e-02 3.1371667655635684e-02
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38 2.0868636588186197e-02 5.0357263938339177e-03 -5.3296151966123299e-03
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39 -8.0127926690178555e-02 -3.7084312809817478e-02 1.2218322275234515e-01
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40 -3.9584094454741675e-02 1.4186030306730688e-02 -1.1786986553287249e-02
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41 -2.4078557885675131e-02 2.3979806030730060e-02 3.9808775367772407e-02
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42 1.2092255453786098e-01 7.0237829484639899e-02 -6.7634099661064193e-02
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43 -4.7905843160417023e-02 1.7234511249213771e-01 6.1081713579831921e-02
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44 -8.9268222506864892e-02 1.0935257394204763e-01 4.9391178842666320e-02
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45 -1.0932469241593313e-02 -1.1437984463385337e-02 2.2070676090424665e-02
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48 -1.3767098900162341e-02 -3.0136201052457776e-03 1.3113665409483862e-02
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49 -9.7091854394870322e-03 3.6127863150833023e-02 1.4509653680033988e-02
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50 8.4557935474161169e-02 -1.0736627650287729e-01 9.9597055195327674e-02
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51 -1.0386130474128070e-02 -2.0257295980209204e-02 -3.3076974027898137e-02
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52 -4.6611249327062405e-02 6.5689768270432256e-02 1.9370642935632149e-02
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53 -5.5610670363032419e-03 -1.4027200370134029e-02 8.7210848470680290e-03
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54 -4.3167796548532089e-02 5.3418997023522749e-02 -1.5968202695594069e-02
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55 2.1005487565543025e-03 1.5540890468793190e-02 3.0653659157059449e-02
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56 -2.0590360419885448e-04 -4.1762688528223964e-03 1.7714425008347912e-02
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57 1.0284482155145772e-02 4.9815354545494463e-03 1.2436353050831104e-02
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58 -1.0342661888657768e-01 -1.9280048587522872e-02 -7.4866473030321387e-02
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59 -2.3544600108245444e-03 3.6121631129660972e-03 -4.6871802186130044e-03
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60 -5.4150778188103025e-03 5.8612704248666957e-02 1.4839352625911295e-02
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61 2.7954443544797383e-03 -5.0942770113100506e-02 7.2754420789791592e-03
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62 1.1252405359959830e-01 -8.8720687288456876e-02 5.4683206453491867e-02
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63 -3.1773163692068986e-02 3.6061410507085917e-02 -3.8399113828578545e-02
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64 -1.4722969756729751e-02 -2.6147357281692086e-02 -2.1059009166109866e-01
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run_vdwl: -9.26282631046249
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run_coul: 0
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run_stress: ! |-
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-1.8014712783994686e+00 -1.8087386199469009e+00 -1.9142634419325997e+00 -3.9974120581656676e-02 -7.1417893458173942e-01 -1.3759737703509198e-01
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run_forces: ! |2
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1 4.7667842112845190e-04 -5.8467711139059174e-03 -2.6991892607228394e-03
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2 4.1869403430921312e-02 8.4979783069920670e-03 3.4984842720775042e-03
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3 -9.9161222711797309e-04 -1.4869900567309330e-03 1.2223464029113881e-03
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4 1.3147111925434789e-02 -1.2926549936168992e-02 6.7789664312933266e-03
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5 1.9770798423423787e-03 3.1765289259279763e-03 3.5629816188094310e-03
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6 5.7506925271302335e-03 -3.4699410522850332e-02 -1.5506044498817782e-02
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7 -5.3406556449454735e-03 9.4551314941120294e-03 -2.0752915360968648e-02
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8 8.7145020235868814e-05 -2.8845983193841228e-05 8.0207076300223669e-04
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9 -5.8415535382289371e-02 8.4979296691512496e-02 7.9622733149233640e-02
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10 -9.9578386346880956e-03 1.3145690763470759e-02 1.2350277232302810e-02
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11 -2.0970534781388092e-02 1.7641572889038466e-02 -3.3050096579791841e-02
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13 -4.4952231792233857e-02 -7.6842603795870074e-02 4.2613918739285724e-02
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16 -1.8390122955860830e-02 9.7159794017830717e-03 -1.6211891168761886e-02
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17 1.8981251223869421e-02 -3.3819003188123066e-02 5.9290143052084909e-02
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21 -7.8277917238094560e-02 -7.3279315145031984e-02 7.8010398171462395e-02
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...
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