157 lines
11 KiB
YAML
157 lines
11 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:50 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair vashishta
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "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: vashishta
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pair_coeff: ! |
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* * SiC.vashishta Si Si Si Si C C C C
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extract: ! ""
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natoms: 64
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init_vdwl: -313.69256530021073
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init_coul: 0
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init_stress: ! |-
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-1.6865844788070896e+02 -1.6802557677032220e+02 -1.7078202792877408e+02 1.2410655645813289e+00 -1.2389436818899767e+01 1.3028516323660728e+00
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init_forces: ! |2
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1 4.0652502956324721e-01 -9.1496946301617188e-01 -6.3694160827578861e-01
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2 1.4047821022916134e+00 -3.4557466406036697e-01 7.9241501680828397e-01
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3 1.3708556794578625e-01 8.5411982846933887e-01 -8.9498891697744809e-01
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4 1.5843160204105311e-01 -1.1028096475846372e+00 -2.5757543801235155e-01
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5 -7.4244711251462892e-01 5.0759473728923621e-01 4.7756151075234277e-01
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6 -3.3887593589521825e-01 -5.0889866087169999e-02 4.4291059542940481e-01
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7 6.2397209388287966e-01 1.5650484499784467e-01 1.1451269815786989e+00
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8 5.2818538291552497e-01 4.4023965758370026e-01 -2.6801464948869519e-01
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9 -7.0475179471280924e-01 1.4836164038322393e-02 8.0074140958481965e-01
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10 -6.5223518994630725e-01 -7.0165070270421925e-01 -2.1536894255035988e-01
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11 -3.7259714037422187e-01 -2.1888537767830751e-01 5.0838294742217438e-01
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12 5.5060158706628637e-01 -2.0160641829856840e-01 9.4385633652860013e-02
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13 5.3756367675513173e-01 -5.8165546465130247e-01 -3.5019921038526342e-01
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14 -1.5936326739193174e-01 -3.5321279713531106e-01 1.8749544517274300e-02
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15 2.1420534370487598e-01 1.8242928398200622e-01 7.5899213470388194e-02
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16 -2.8658934277608583e-01 -4.1838870583984722e-01 -8.4865232124881129e-01
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17 4.3921950961262524e-01 1.3242362092979842e-01 9.5220992145353334e-01
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18 -8.4631731921500775e-01 -4.4236636472213586e-01 -3.1161952459012032e-01
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19 -8.3055211370870574e-02 -7.1847184059982327e-01 2.1568757006036499e-01
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20 8.9690563017530156e-01 2.7650312180803749e-01 1.6742341511708736e-01
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21 -1.4865820075390945e-01 1.8932934602799723e-01 8.2154184263142627e-01
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22 1.0215672350121201e+00 1.4715761910049885e-01 1.2993874645585812e-01
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23 3.1140118096630404e-01 -6.0032762314866581e-02 -5.7046540879039520e-01
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24 2.5897896904458467e-01 -1.0967568239388985e+00 2.3332780290403404e-01
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25 -1.2009733494362101e-01 2.3145989727328486e-01 -1.4422393173147061e-01
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26 7.0517946746267501e-01 3.1761242834462411e-01 -1.8447687215244010e-01
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27 2.4765427605642529e-01 9.0700726983259783e-01 -2.1059681289778287e-01
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28 1.4145701400013533e-01 5.7253504567460456e-01 -1.1163765815834221e+00
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29 -2.5096614495371911e-01 -3.2280555204710809e-01 -7.8829051869479860e-02
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30 -2.8339564737837886e-01 -1.3874935555614967e-01 5.7662645971782236e-03
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31 3.8758881586559812e-01 -9.1841528714741216e-02 2.7177297384787469e-01
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32 8.5960795958976344e-01 3.3606082318697572e-01 -2.1871847942185818e-01
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33 -7.3377879347892039e-01 -1.0878799779475634e-01 -5.1965132343626030e-01
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34 9.3511614095840012e-01 9.9555882470179213e-03 -4.4906877782009125e-01
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35 -3.3534537127094532e-01 7.6315277915305957e-01 1.9786863030810564e-01
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36 -8.9374644030954165e-01 2.4197992356056630e-01 -2.6992311959917697e-01
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37 1.0210562060212902e-01 -6.0820921533480399e-01 3.5865165186771186e-01
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38 -1.0619990592652044e+00 3.9811077570080400e-01 3.5952328839664549e-01
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39 8.2791774114859029e-01 3.2894839791485431e-01 6.3343120586878443e-01
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40 2.5906624332440059e-01 4.1028513744218365e-01 -7.9906606975547689e-01
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41 1.2072922079160947e-01 -4.8949130894176940e-01 -1.3327165972435168e-01
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42 4.9837527237279194e-01 7.1268817780157856e-01 5.0839531379284941e-01
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43 4.7552136285959379e-01 2.2253227617700755e-01 2.3144957437005048e-01
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44 -3.2194872028199151e-02 6.8546389763352666e-01 2.7821776324844860e-01
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45 -1.0693159811040500e+00 1.5621567566240435e-01 2.7928292547369132e-01
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46 1.7624907025999317e-01 -6.2035718807434616e-02 -1.4161651193926755e-01
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47 -3.2453126051658643e-01 9.4068662506403722e-01 -3.0837177671988286e-01
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48 -1.5411935359197826e-01 -1.2869344840768573e+00 4.4935347966860295e-01
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49 -8.2810885661784617e-01 1.0170766851786808e+00 2.9499403002766433e-01
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50 -1.3303889992590097e+00 -1.5530036067511843e-01 -2.8542326186128619e-02
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51 -4.8616146106178049e-01 -1.6884814295791504e+00 -2.1452095397205029e-01
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52 -5.5507340820572026e-01 -6.3140391845561972e-03 -9.1783294879880029e-01
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53 7.2162563010911263e-01 4.8728051695705404e-02 2.4867065203167682e-01
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54 1.6630503275218989e-01 -4.2637980829713018e-01 -2.6445409529452890e-01
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55 -2.0441312919315491e-01 4.5571213735911037e-01 -2.2213382067240908e-01
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56 -8.4770657142837894e-02 -4.9111925904915327e-01 3.1713056895555780e-01
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57 -1.5333131310312106e-01 3.7092149519733092e-01 1.1759008747976697e-01
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58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01
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59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00
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60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01
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61 -1.4701074072598794e+00 -7.2902116254680860e-01 -4.0309029925812756e-01
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62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01
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63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01
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64 2.5167047246154373e-01 2.2796118436162449e-01 -1.2890847486936465e+00
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run_vdwl: -313.69586886315096
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run_coul: 0
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run_stress: ! |-
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-1.6862212687979553e+02 -1.6799875916220955e+02 -1.7076495599487473e+02 1.2756734851722502e+00 -1.2318626234293390e+01 1.2479663286743594e+00
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run_forces: ! |2
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1 4.1515698186142336e-01 -9.1494711145962027e-01 -6.3741531133352769e-01
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2 1.3988114272352032e+00 -3.3737512082600540e-01 8.0156716864087563e-01
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3 1.4008937252442286e-01 8.5161551980125649e-01 -9.0429797303823201e-01
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4 1.6278350053738594e-01 -1.1029068149207020e+00 -2.6074174145538287e-01
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5 -7.3909385596182453e-01 5.1524058778378268e-01 4.6941837792157948e-01
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6 -3.3438941520753485e-01 -4.9253238386417014e-02 4.3500871349888104e-01
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7 6.2046598444901091e-01 1.5315138653781687e-01 1.1426150049769439e+00
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8 5.3113571448117014e-01 4.3723123060354385e-01 -2.6205798856119739e-01
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9 -7.0200069399995924e-01 2.2001596083214961e-02 7.9387039548865745e-01
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10 -6.4407839621658602e-01 -7.0496065237736127e-01 -2.0979163186399438e-01
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11 -3.6900407576599736e-01 -2.1408317252760645e-01 5.1567964548945144e-01
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12 5.5090471871687896e-01 -2.0160427046818097e-01 9.4004326267271177e-02
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13 5.3333763394432265e-01 -5.8563788025804964e-01 -3.5399907058283647e-01
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14 -1.6495711225763332e-01 -3.4561549042537903e-01 1.1719540779141731e-02
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15 2.1996037922792389e-01 1.7443264504548958e-01 7.1530691552163628e-02
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16 -2.8417411872367349e-01 -4.1624597151970777e-01 -8.6345629255869283e-01
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17 4.3765423845691376e-01 1.2869221068991399e-01 9.5280541391761586e-01
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18 -8.3549848203942090e-01 -4.3890310122351783e-01 -3.1458308144348712e-01
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19 -8.0471919276518200e-02 -7.1034511288853652e-01 2.1471115782766470e-01
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20 8.8863664292602240e-01 2.7800971020900644e-01 1.7462670011707040e-01
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21 -1.5183819850920277e-01 1.8706406355953664e-01 8.2479520894673142e-01
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22 1.0184807508662757e+00 1.4889780043425560e-01 1.3448337980901104e-01
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23 3.1038884646236775e-01 -6.0049717778226132e-02 -5.6582948664382460e-01
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24 2.6402977473271688e-01 -1.0963221254537747e+00 2.3504331604450934e-01
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25 -1.2167457497640127e-01 2.2792595669617333e-01 -1.4166074600599024e-01
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26 7.0250293006106845e-01 3.1407884179824341e-01 -1.7998395731471162e-01
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27 2.5599451536162199e-01 8.9822587680690258e-01 -2.0198927405117290e-01
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28 1.4426030510381072e-01 5.7405330272877486e-01 -1.1171092666173585e+00
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29 -2.5472486572643294e-01 -3.1987265845806023e-01 -7.7390631132202722e-02
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30 -2.8726232118113015e-01 -1.4016894451814549e-01 -1.9875532912280846e-03
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31 3.8637896624077306e-01 -8.1894974022263867e-02 2.6486540596936070e-01
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32 8.5224480726803065e-01 3.4109884397705992e-01 -2.1871622777382216e-01
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33 -7.4204375970298764e-01 -1.0007228857639283e-01 -5.2302902202163759e-01
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34 9.3370247429043007e-01 8.3350045944181606e-03 -4.5912832485777266e-01
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35 -3.3158080199351225e-01 7.6540319999974571e-01 1.9928509117958593e-01
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36 -8.9702405745624469e-01 2.4008655827107342e-01 -2.6197564401548623e-01
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37 1.0588449374324238e-01 -6.1403933249017650e-01 3.6126956411686817e-01
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38 -1.0699977006437462e+00 3.9981631981067567e-01 3.6207387947118175e-01
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39 8.2444849398014830e-01 3.2965223993162074e-01 6.4409283671253759e-01
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40 2.6017155725110097e-01 4.1402242965544916e-01 -7.9628612362197670e-01
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41 1.1714507484519043e-01 -4.9276752289125053e-01 -1.3714761296253586e-01
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42 5.0093241294506308e-01 7.0508126710819408e-01 5.1144982917211279e-01
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43 4.7272541261879752e-01 2.3241505737514412e-01 2.2646136155595467e-01
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44 -2.5876937170599024e-02 6.8092130721140998e-01 2.8122113948263266e-01
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45 -1.0661885081196474e+00 1.5739625074105568e-01 2.7632860717445440e-01
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46 1.7643484417603122e-01 -6.1034326275162774e-02 -1.4287512464632052e-01
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47 -3.2493735356988562e-01 9.3540605275513089e-01 -2.9541155807250696e-01
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48 -1.6244531278929908e-01 -1.2801245745729810e+00 4.5949358379382055e-01
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49 -8.3574121866341899e-01 1.0081261321032584e+00 2.8939500845678867e-01
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50 -1.3375270846260532e+00 -1.5573255771014138e-01 -2.8562348272346050e-02
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51 -4.8640513078179570e-01 -1.6989987724660187e+00 -2.1200219016251004e-01
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52 -5.6174602775189331e-01 -7.8059361745833611e-03 -9.2334159836665575e-01
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53 7.3522566805480571e-01 5.2754129043573850e-02 2.4647467076559415e-01
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54 1.6355295247776025e-01 -4.3181515470519738e-01 -2.6927885297908127e-01
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55 -2.0310974962540973e-01 4.6308799071221196e-01 -2.2722645113224527e-01
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56 -8.8287397642358198e-02 -4.9384998421540510e-01 3.1464301506645287e-01
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57 -1.4860820885619097e-01 3.6639574225197785e-01 1.1720867410634231e-01
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58 4.6275352854843915e-01 1.7899967908421616e-01 5.9439183087951564e-01
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59 -2.7058249149693037e-01 1.0179489376848441e+00 -1.1690002437956235e+00
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60 7.7037170778347486e-02 8.9082677523281051e-01 6.4356641737403208e-01
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61 -1.4747138207935717e+00 -7.3565130300681503e-01 -4.0897273434915893e-01
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62 -2.6386452805826854e-01 2.7597577556184555e-01 1.6332798300784487e-01
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63 3.3687498480762368e-01 -8.0669308439449527e-01 6.2175103859011904e-01
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64 2.5974156060981013e-01 2.2440077310655870e-01 -1.2839309152292515e+00
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...
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