157 lines
11 KiB
YAML
157 lines
11 KiB
YAML
---
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lammps_version: 27 Oct 2021
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date_generated: Fri Dec 3 17:14:23 2021
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epsilon: 2e-08
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skip_tests:
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prerequisites: ! |
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pair sw/mod
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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: sw/mod maxdelcs 0.20 0.40
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pair_coeff: ! |
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* * CdTe.sw Cd Cd Cd Cd Te Te Te Te
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extract: ! ""
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natoms: 64
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init_vdwl: -102.90155182016774
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init_coul: 0
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init_stress: ! |-
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-2.1947417260888678e+01 -2.2105178629076043e+01 -2.2782150007200460e+01 -9.6831443397089743e+00 2.8031085226335019e+01 2.6425790794270330e+00
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init_forces: ! |2
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1 -8.2322511989895242e-01 2.6315476703135525e+00 1.6442126058355577e+00
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2 -2.2311488847312719e+00 -8.2456809265006359e-01 -2.2293515519297400e+00
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3 4.2989240623230440e-01 -4.6052129249824086e-01 -4.8909609892212980e-01
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4 -1.5530833374407123e+00 2.5748774212987220e+00 1.5034912600724022e+00
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5 -6.9171825412605936e-01 -1.0531847386600970e+00 9.2147776138588822e-02
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6 1.5451416942873637e+00 3.1375544318493689e+00 2.4850508416452671e-01
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7 -9.0063706268170907e-01 -2.7193406920151647e-01 5.1367456614538520e-01
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8 -6.4440839188902421e-02 3.8701567174252616e-01 -2.4285825715258058e-01
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9 -5.5617200225703267e-02 -2.1277279901291282e+00 -1.6680511813979533e+00
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10 2.7595287122399431e-01 -1.3559527412339436e+00 -2.0239561413486844e+00
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11 2.9100882412227174e+00 -3.1645938128174627e+00 1.7652131399585074e+00
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12 -5.1610115075594178e+00 -3.0600096528148240e+00 -2.5793792565700739e+00
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13 -9.9287698044288153e-01 5.1159440453263549e+00 -7.4140454237552722e-02
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14 -1.3042563529153732e+00 3.2552405905184112e+00 -3.0303315732398806e-01
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15 -3.0223048479632428e+00 2.8527569963119044e+00 -2.3811658931584292e+00
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16 1.2225520471067990e+00 8.8148095840949869e-01 4.9430491876220550e+00
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17 5.0768442926270452e-01 2.6034887477601787e+00 -3.6788718899516661e+00
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18 8.3718278912359012e-01 1.6046320767230449e-01 3.0550065526090071e+00
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19 -1.2883762451214118e+00 -2.3849116987845123e+00 -5.8477823649252847e-01
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20 -5.5132529604846408e+00 4.3662399751356906e-01 8.3739708194443407e-01
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21 1.9465564103522475e+00 3.3605256895156632e-01 -1.9812639945440429e+00
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22 -5.3900034257758653e+00 2.7980876817713836e+00 -3.4581879904248547e+00
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23 -6.9551235863135563e-01 1.7167183106714698e+00 1.8596769847634977e+00
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24 1.0373451376796643e+00 2.8037482368183038e+00 1.5763756953329264e+00
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25 8.5682777970106550e-01 -1.7513088261915449e-01 1.4385656519499774e+00
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26 -6.0687244397992490e-01 -8.5621207324266868e-01 3.7445504803187213e-01
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27 1.7542395648890141e+00 -9.7450364945012324e-01 1.0100795516082988e+00
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28 1.4371612196473649e+00 7.8751799333407246e-01 4.0754691654932156e+00
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29 -1.6851872634862173e+00 3.1860021588877185e-01 -1.9136043995523440e+00
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30 -1.5120093558295022e-01 1.9897138579775446e+00 -7.7482882434134659e-01
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31 -7.9238133559867108e-01 1.2389159718859988e+00 -9.7158187701085530e-01
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32 -2.9467345906797955e+00 -2.2258546046845273e-01 -1.2952141841455944e+00
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33 4.1055969687703975e+00 -2.1993536054909826e+00 2.3398821758640871e+00
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34 -5.4666470780943710e-01 -5.1596374513625265e-01 4.4995707525341821e-01
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35 6.5409470446315543e-01 -4.4929224101256049e-01 2.3033958551093261e+00
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36 4.4102715770557099e-01 -1.9494304695990754e+00 -2.7711726811313486e-01
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37 -1.1814185367881915e+00 1.5093409982347743e+00 -2.0145241812388726e+00
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38 7.9979956273041686e-01 -6.2510014668964398e-01 2.2470258713803903e-01
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39 9.1480685090248115e-01 -8.6858033858396233e-01 -3.0830126961472613e+00
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40 2.8593879358814682e+00 -9.8501251752205943e-01 -9.5860078192014586e-01
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41 2.1485211965273499e-01 5.2449517317149030e-02 -3.7464374392695876e-01
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42 -3.1798376119681415e+00 -1.4672181113880249e+00 -3.2842910189007968e-01
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43 5.4671499454984429e-01 -4.1359175442160714e+00 -1.8207740535793332e-01
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44 2.9266008103038206e+00 -3.6068419804864180e+00 1.2113363596827269e+00
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45 1.8852873543332602e-01 2.0862322450867481e+00 -2.2746048462286232e+00
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46 3.1050327756207308e-01 -6.8131822103739004e-01 3.3099599857084856e+00
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47 1.5495643784665116e+00 4.7838931757231606e-01 1.7237903621133266e+00
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48 -1.0044710103079812e-01 1.9268843643577713e+00 -7.8383576073068006e-02
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49 -7.5032605988628509e-01 -4.2197737225953258e+00 -2.3776532103934995e+00
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50 1.6605480572872189e-01 2.1347903400364161e+00 -1.0644591517660023e+00
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51 -1.0044546762645692e+00 3.4523503888228477e+00 2.5759868763834457e+00
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52 3.3060194272186956e+00 -4.1095446389475212e+00 4.4973693213048920e+00
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53 2.0013241503011043e+00 2.1568842444962932e+00 5.8576907510814702e-01
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54 2.2795507897178497e+00 -1.6689794713655521e+00 -1.2265506067291636e+00
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55 1.4414345631526004e+00 -2.3308559065173404e+00 -2.6744299494180348e+00
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56 -1.2975056485899019e+00 1.2610549989098461e+00 -1.8919017562855065e+00
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57 4.4635450423847911e-01 -1.8891747786298547e+00 -7.3598594916023358e-02
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58 1.8732023203115655e+00 -1.2871222078269424e+00 1.1034998112961900e+00
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59 2.5191023566928030e+00 1.3386335071903233e+00 -1.3910367397923291e+00
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60 -1.3827430344664839e+00 -4.7488532834440305e+00 -2.6077765026678694e+00
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61 5.6154005053867850e-01 1.6367914021307663e+00 2.2225403413594347e-01
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62 -2.7117320012918236e+00 2.0222828099298611e+00 -1.0992589926255703e+00
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63 1.1817576812178230e+00 -3.4891322995415415e+00 1.2117401144494494e-01
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64 1.9765285883417301e+00 2.0768686745001230e+00 5.0210256117812220e+00
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run_vdwl: -102.8863066387519
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run_coul: 0
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run_stress: ! |-
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-2.1976112124103381e+01 -2.2120675059593967e+01 -2.2736028697191660e+01 -9.6838383640863732e+00 2.7960565626594452e+01 2.9565139447975581e+00
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run_forces: ! |2
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1 -8.2928907389174800e-01 2.6325653168237597e+00 1.6455283675511336e+00
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2 -2.2332848280699098e+00 -8.5105428623120738e-01 -2.2378966509481462e+00
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3 4.0369022873323995e-01 -4.5292332026834525e-01 -4.6117125396617076e-01
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4 -1.5392368366681055e+00 2.5836742219004307e+00 1.4866213787271727e+00
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5 -7.0473215115198462e-01 -1.0635760940667160e+00 1.0942226301158597e-01
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6 1.5819649596788963e+00 3.1431003510990916e+00 2.7247970443500191e-01
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7 -8.8304300352667098e-01 -2.5512778253202795e-01 4.9061185303106492e-01
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8 -7.5212662515965478e-02 3.8184021196914131e-01 -2.4107282446941858e-01
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9 -8.1158381339754615e-02 -2.1476254109562842e+00 -1.6738060835548429e+00
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10 2.6739139374368631e-01 -1.3595489108881318e+00 -1.9877911558077250e+00
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11 2.8786464650632282e+00 -3.1444207672765661e+00 1.7595851785110754e+00
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12 -5.1607144125813420e+00 -3.0505635395731572e+00 -2.5663556019991880e+00
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13 -9.5218249672773658e-01 5.1068327597016960e+00 -5.8594717769482718e-02
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14 -1.3173839151099331e+00 3.2572743003293345e+00 -3.1725961245082179e-01
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15 -3.0209968254234791e+00 2.8556138462073033e+00 -2.3721062599278038e+00
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16 1.2216389778733623e+00 8.8782172928552650e-01 4.9460287363958439e+00
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17 5.0665401626634665e-01 2.6065123676788002e+00 -3.6572621755786723e+00
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18 8.0560082005674039e-01 1.7784443143431039e-01 3.0708425303505242e+00
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19 -1.3130648174442099e+00 -2.4049562879242599e+00 -5.9798277275158895e-01
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20 -5.5003890970086431e+00 4.2569363932569165e-01 8.2096048756974138e-01
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21 1.9583117745178971e+00 3.1676077641277089e-01 -2.0010367607187307e+00
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22 -5.3782300500239106e+00 2.7954251058532851e+00 -3.4849823165113722e+00
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23 -6.9051290513228092e-01 1.7324097820905555e+00 1.8656696660166405e+00
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24 1.0579198267435741e+00 2.7853782129568909e+00 1.5603367091482048e+00
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25 8.5874832624451036e-01 -1.7002486393146604e-01 1.4197740747130343e+00
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26 -6.1775651781646257e-01 -8.4257119820718573e-01 3.7388380056589404e-01
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27 1.7623463963448633e+00 -9.9354238242365334e-01 1.0110685126053154e+00
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28 1.4193733470738314e+00 8.1015999185641474e-01 4.0821004813182125e+00
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29 -1.6859151458223569e+00 3.1541062526510977e-01 -1.9250490296611780e+00
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30 -1.3973422008752046e-01 1.9763237734759858e+00 -7.7445674509188089e-01
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31 -7.7767063241113066e-01 1.2364953391884987e+00 -9.6957454920708874e-01
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32 -2.9270733416295300e+00 -2.4270762795162515e-01 -1.3071450818376427e+00
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33 4.0910389624152463e+00 -2.1992798649239882e+00 2.3441501919110235e+00
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34 -5.5252855074094653e-01 -5.1754953667376968e-01 4.5476750785742548e-01
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35 6.5679903128682637e-01 -4.3384313669203550e-01 2.3020978443930540e+00
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36 4.1071528470453234e-01 -1.9426423465248290e+00 -3.0227836648613948e-01
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37 -1.1800352185266187e+00 1.5115663414777891e+00 -2.0145348898879654e+00
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38 8.0863765118629871e-01 -6.2601029460599156e-01 2.2604437645930608e-01
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39 9.0595391391512536e-01 -8.6453019059818215e-01 -3.0825022954203249e+00
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40 2.8910511690578957e+00 -9.9304764149802571e-01 -9.7028813321576568e-01
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41 2.3576231848917817e-01 8.3058105340779065e-02 -3.5051100914776356e-01
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42 -3.1800149002647635e+00 -1.4801218321079967e+00 -3.4939613462705732e-01
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43 5.3438430014286320e-01 -4.1254150427656411e+00 -1.9277595501740344e-01
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44 2.9343930193092742e+00 -3.6039709656946148e+00 1.2044564920566443e+00
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45 1.6277597014744849e-01 2.0604496639613474e+00 -2.2638998549421463e+00
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46 2.9983573330855845e-01 -6.7843418740863404e-01 3.3353145685585344e+00
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47 1.5634801627108743e+00 4.8214593664222316e-01 1.7100505686438834e+00
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51 -1.0406604933510912e+00 3.4818747345114609e+00 2.5791884839408641e+00
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52 3.3194817589169796e+00 -4.1027033529151336e+00 4.5046480939694513e+00
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53 2.0294540274748609e+00 2.1853637373905008e+00 6.4245186153892442e-01
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54 2.2771404377390034e+00 -1.6664001034755751e+00 -1.2118966400733897e+00
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55 1.4338268965133238e+00 -2.3320008553509282e+00 -2.6364737369251454e+00
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56 -1.2965342194582345e+00 1.2428509252727042e+00 -1.8883258466962363e+00
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57 4.3952750262408874e-01 -1.9156058347182991e+00 -7.8543802781213368e-02
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58 1.8765385567796204e+00 -1.2672717375405131e+00 1.0828240486180201e+00
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59 2.5418882730334671e+00 1.3543932883696401e+00 -1.3969143290366981e+00
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60 -1.4187287649587188e+00 -4.7767586078518711e+00 -2.6433630359859794e+00
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61 5.7641865518569202e-01 1.6484372040093276e+00 2.3389519515043916e-01
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62 -2.7071779218109575e+00 2.0159966095690671e+00 -1.0872338761779961e+00
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63 1.1764921309976299e+00 -3.5078075687694996e+00 9.5738583931291754e-02
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64 2.0160799277578452e+00 2.1172152881764932e+00 5.0470647349337190e+00
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...
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