implemented d3 pair style
This commit is contained in:
soniasalomoni
155
unittest/force-styles/tests/manybody-pair-d3.yaml
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155
unittest/force-styles/tests/manybody-pair-d3.yaml
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---
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lammps_version: 17 Apr 2024
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tags: generated
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date_generated: Mon Dec 9 17:36:37 2024
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epsilon: 1e-11
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skip_tests: single
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prerequisites: ! |
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pair 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: 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: -9.262365243925203
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init_coul: 0
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init_stress: ! |-
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-1.8070680187151131e+00 -1.8151671933941584e+00 -1.9214651828014326e+00 -4.1552461934576006e-02 -7.1708481007728198e-01 -1.3638435806044302e-01
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init_forces: ! |2
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1 4.5901745485403295e-04 -5.8645004074280530e-03 -2.6408414312694140e-03
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2 4.1982212100084848e-02 7.7916988681057701e-03 4.1558505657116980e-03
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3 -1.0599537920220059e-03 -1.5284351930588387e-03 1.3250226337933743e-03
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4 1.2952849248662775e-02 -1.2730397233111836e-02 6.4718612422628536e-03
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5 1.9307066713768282e-03 3.1031437418921910e-03 3.5451961493820740e-03
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6 6.0636534459212882e-03 -3.4538157278896163e-02 -1.5549038115507513e-02
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7 -5.5478612765789935e-03 9.7600792853363150e-03 -2.1450928858953930e-02
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8 1.7128888892908867e-05 -1.3865910341446424e-04 8.9170060388590313e-04
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9 -5.8527207667384923e-02 8.5011601448529789e-02 7.9837310968768324e-02
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10 -9.9174557740649288e-03 1.3163286903593812e-02 1.2367199081011528e-02
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11 -2.0922976094767239e-02 1.7815876096389776e-02 -3.2459912597209782e-02
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12 9.4039240797152590e-02 3.7466484050302624e-02 -9.4966824527940915e-03
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13 -4.3611820849020655e-02 -7.5650463282748284e-02 4.1545920231526583e-02
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14 1.3914348002543740e-02 -9.8186445921730793e-03 -1.5039026972733623e-02
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15 9.8798529625617471e-02 -9.6939234781371439e-02 -3.5897115913423899e-02
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16 -1.8828449808052237e-02 1.0084992428372604e-02 -1.6621409829588641e-02
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17 1.8867454991507823e-02 -3.3410341394944157e-02 5.8649656809196309e-02
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18 -5.7757244225337357e-03 3.7525864843647697e-03 -1.7465564584510023e-02
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19 7.3146350316925512e-03 -5.0979152014509572e-03 -5.7918363022845080e-03
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20 1.2526948567372337e-01 3.4964179752050586e-02 -4.0345565596353550e-02
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21 -7.9108983380917194e-02 -7.4234491595904575e-02 7.8298798238034567e-02
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22 3.3256958028948028e-02 -3.5876634770494304e-03 -5.5658445829460078e-03
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23 -9.4983041889442843e-02 -1.6190744701130849e-01 6.5979264487847342e-02
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24 -3.9837469553195448e-02 2.5364084068168865e-02 -2.8343465970054268e-02
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25 -7.3424056488810893e-03 -1.1672660197222877e-02 -4.2413533422096137e-03
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26 7.1482435753173978e-02 7.9794866671089565e-02 -1.2051822894855302e-01
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27 -1.2443813759872715e-02 -4.4129787717125659e-03 -4.9977234669242657e-03
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28 -5.0454676860651063e-03 -4.8367643809983244e-03 -9.7359590837120241e-03
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29 5.0973790723890279e-02 -3.5296812999801377e-02 -1.5607922719867863e-02
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30 6.9152527688984819e-02 -1.5810831588146963e-03 3.8412598769159367e-02
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31 2.4462929866513206e-02 -3.5045453885110815e-02 -1.9154039469347770e-02
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32 2.9037764603397378e-02 -6.8595457740301298e-03 -3.2736895683665988e-03
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33 -2.3571014332676696e-02 7.4043101417658073e-03 -2.8705289221235150e-02
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34 -1.4606618276415169e-02 -9.1068958189810610e-04 -8.5624378212242527e-03
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35 -3.2510043399847137e-02 -2.8006234735108673e-02 -4.6845303267092589e-02
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36 6.2991561292220326e-03 2.3238393611931946e-02 -5.8116057373416774e-03
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37 2.6891579367550652e-02 -1.3896976667148994e-02 3.1371675516263159e-02
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38 2.0868635137082342e-02 5.0357172401113842e-03 -5.3296214166774630e-03
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39 -8.0127916540051650e-02 -3.7084303700723187e-02 1.2218320413894672e-01
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40 -3.9584086175377592e-02 1.4186027995495971e-02 -1.1786983668096024e-02
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41 -2.4078556291313152e-02 2.3979806393375630e-02 3.9808779679609198e-02
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42 1.2092253594061965e-01 7.0237820535165529e-02 -6.7634093707697934e-02
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43 -4.7905857362083089e-02 1.7234517679588787e-01 6.1081728343859443e-02
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44 -8.9268222626455868e-02 1.0935256562868768e-01 4.9391188697389531e-02
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45 -1.0932468616629654e-02 -1.1437973175510943e-02 2.2070666035021818e-02
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46 -3.6031863619124846e-02 2.6734739237702171e-02 -3.3611450622333013e-02
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47 1.4499510937770043e-03 -1.4213296755659972e-02 -2.3112798778515177e-04
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48 -1.3767091667320651e-02 -3.0136222295009791e-03 1.3113656018437793e-02
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49 -9.7091853089158325e-03 3.6127847100198028e-02 1.4509648101942035e-02
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50 8.4557962872537848e-02 -1.0736631874106438e-01 9.9597088995020677e-02
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51 -1.0386138512337374e-02 -2.0257306344291497e-02 -3.3076970021155658e-02
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52 -4.6611247598267555e-02 6.5689772896870391e-02 1.9370639128294540e-02
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53 -5.5610674299579610e-03 -1.4027210047753987e-02 8.7210863654412565e-03
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54 -4.3167807436909698e-02 5.3419018642258016e-02 -1.5968205469941175e-02
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55 2.1005445039043447e-03 1.5540888556331189e-02 3.0653660866053294e-02
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56 -2.0590128155749919e-04 -4.1762635052692443e-03 1.7714423658216408e-02
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57 1.0284475500160662e-02 4.9815307652019795e-03 1.2436353037813486e-02
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58 -1.0342665677846569e-01 -1.9280058549113892e-02 -7.4866501787840767e-02
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59 -2.3544588144277776e-03 3.6121601436188973e-03 -4.6871795309287806e-03
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60 -5.4150709547244186e-03 5.8612714168733107e-02 1.4839344483422201e-02
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61 2.7954413595536829e-03 -5.0942788273584158e-02 7.2754423090722080e-03
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62 1.1252409113821953e-01 -8.8720719845166385e-02 5.4683231088491491e-02
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63 -3.1773161310039773e-02 3.6061405688573842e-02 -3.8399113603086052e-02
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64 -1.4722975703867254e-02 -2.6147363467761031e-02 -2.1059016257482918e-01
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run_vdwl: -9.262826276442015
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run_coul: 0
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run_stress: ! |-
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-1.8014717164118095e+00 -1.8087390491573838e+00 -1.9142638713109481e+00 -3.9974176680151442e-02 -7.1417886608373016e-01 -1.3759726037342584e-01
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run_forces: ! |2
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1 4.7667962897357161e-04 -5.8467702637711484e-03 -2.6991867527471512e-03
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2 4.1869408756652363e-02 8.4979875395407335e-03 3.4984717622547718e-03
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3 -9.9160928359434165e-04 -1.4869879159063026e-03 1.2223462368831279e-03
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4 1.3147106330966834e-02 -1.2926544725178195e-02 6.7789603915220410e-03
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5 1.9770775494690725e-03 3.1765296745866244e-03 3.5629842560420720e-03
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6 5.7506960289548086e-03 -3.4699407410875724e-02 -1.5506043491316254e-02
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7 -5.3406567968898640e-03 9.4551314879620617e-03 -2.0752905865024943e-02
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8 8.7145147977422260e-05 -2.8842759092264801e-05 8.0207322297105345e-04
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9 -5.8415508752186096e-02 8.4979266053546693e-02 7.9622715915771303e-02
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10 -9.9578406937796439e-03 1.3145690562643045e-02 1.2350278010619288e-02
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11 -2.0970548283965822e-02 1.7641558318643526e-02 -3.3050100269831226e-02
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12 9.5891788552647905e-02 3.8024542707268488e-02 -9.8061835208236598e-03
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13 -4.4952222762057452e-02 -7.6842596097771221e-02 4.2613909344784678e-02
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14 1.4295961616915508e-02 -1.0328974978549363e-02 -1.5428512523395358e-02
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16 -1.8390119036231254e-02 9.7159754167479712e-03 -1.6211888958432827e-02
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18 -5.6513870203370861e-03 3.7641108670888137e-03 -1.7558647302694921e-02
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19 7.4901241602777988e-03 -4.9270563652220887e-03 -5.9132694166840003e-03
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20 1.2404887106132249e-01 3.4634285209304783e-02 -4.0135253432049663e-02
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21 -7.8277898322380690e-02 -7.3279299053891203e-02 7.8010388044320325e-02
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22 3.3238064217446656e-02 -3.5092881124568851e-03 -5.5130499474961214e-03
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23 -9.5777464813086854e-02 -1.6270801791195924e-01 6.6577987309083805e-02
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24 -4.0548984396490580e-02 2.6001318437117903e-02 -2.8710977732994785e-02
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25 -7.2079783094212008e-03 -1.1551923848041689e-02 -3.9390884716931050e-03
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26 7.2339414718789685e-02 7.9165643726239313e-02 -1.2169899192698079e-01
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27 -1.2311213314223447e-02 -4.3068558469614186e-03 -4.9048891096525275e-03
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28 -5.1134183165409582e-03 -4.9743298117876514e-03 -9.7660849582700982e-03
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29 5.0646655326840248e-02 -3.5366362317264768e-02 -1.5821692477208313e-02
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30 6.8872718304629946e-02 -2.6404120131308211e-04 3.9973810776214556e-02
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31 2.4365821184347394e-02 -3.5211120753030921e-02 -1.9277907381945410e-02
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32 2.9047476663902016e-02 -6.6602395044956511e-03 -3.0527687948843541e-03
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33 -2.3100260653032955e-02 7.7806328406423821e-03 -2.8840665483715618e-02
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34 -1.4082353101335789e-02 -1.2664441844283637e-03 -8.7897343649273926e-03
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35 -3.2837748483424821e-02 -2.8259033655048716e-02 -4.7109045095735221e-02
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36 6.3043838063683473e-03 2.2728472759162045e-02 -5.6021644135329923e-03
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37 2.6212204686130034e-02 -1.3029975561842381e-02 3.1750286301194183e-02
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38 2.0139944495106622e-02 4.3293211982739187e-03 -6.1649221929395912e-03
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39 -7.8960492061368320e-02 -3.6406243903921401e-02 1.2184492984680016e-01
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40 -3.9632145335340999e-02 1.3535049462025148e-02 -1.1321798674348533e-02
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41 -2.4388307314468449e-02 2.3366329744906832e-02 3.8928089365769816e-02
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42 1.1996964454673913e-01 6.9851097788973082e-02 -6.7069886963212297e-02
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43 -4.8078980460622062e-02 1.7214309659743252e-01 6.1467794063077237e-02
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44 -9.0284549182458221e-02 1.1015441455438249e-01 5.0331470972200497e-02
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45 -1.0780088805510608e-02 -1.1270483123892882e-02 2.2080179359507665e-02
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46 -3.6837588908592935e-02 2.7230340588058007e-02 -3.4349458876726219e-02
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47 1.9027883758890351e-03 -1.3952420712156162e-02 -8.4498460315278066e-04
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48 -1.3553909305246262e-02 -3.5297267660297201e-03 1.3635814385290735e-02
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49 -9.5576836166616046e-03 3.6186064165354859e-02 1.4320944961491736e-02
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50 8.5217870424105446e-02 -1.0799325877459537e-01 1.0051859972453785e-01
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51 -1.0113063819708310e-02 -2.0226413845647481e-02 -3.3234528125131467e-02
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52 -4.6943693419275380e-02 6.5649633276221267e-02 1.9270389824586502e-02
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53 -5.4874429234138388e-03 -1.4030397181841880e-02 8.5032803277714855e-03
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54 -4.2513762110625415e-02 5.3134910653632295e-02 -1.5583625457217259e-02
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55 2.2355622337947943e-03 1.5758808063886333e-02 3.0512038080609420e-02
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56 2.6470325853502827e-04 -3.6590608029393578e-03 1.7588493434887068e-02
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57 1.0304091828004703e-02 5.7001837787072690e-03 1.2617318639445109e-02
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58 -1.0367740873897520e-01 -1.9270956096739674e-02 -7.4383753859322305e-02
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59 -2.4598814289387631e-03 3.6232140002483829e-03 -4.7141806923593913e-03
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60 -5.0750993143057026e-03 5.8880547695610790e-02 1.4800121802056596e-02
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61 2.7189101908894160e-03 -5.1306885575781225e-02 7.3310325603516196e-03
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62 1.1256471950631124e-01 -8.8211823459006702e-02 5.4263270936498222e-02
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63 -3.2228752476757563e-02 3.6691295193583467e-02 -3.8707049961821866e-02
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64 -1.5804472791648257e-02 -2.5887199342735968e-02 -2.1134763353880526e-01
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...
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