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 17:00:11 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
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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: -102.37263341910496
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init_coul: 0
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init_stress: ! |-
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-1.9299390308487332e+01 -1.8776425549919630e+01 -1.9374721168707158e+01 -9.9622288974183402e+00 2.8070027242773669e+01 2.3879337940188838e+00
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init_forces: ! |2
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1 -8.3352103982839498e-01 2.6013559482542927e+00 1.6274474572425128e+00
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2 -2.2306493745023439e+00 -8.0714318418132680e-01 -2.1923062020153332e+00
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3 4.2806028767962845e-01 -4.3590991678773050e-01 -5.0075218062879157e-01
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4 -1.5656435682231125e+00 2.5915183820303294e+00 1.5040666120009878e+00
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5 -6.9060643334495364e-01 -1.0647727077215563e+00 1.0180213728505660e-01
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6 1.5642465056067236e+00 3.1396473681405714e+00 2.3641961557945523e-01
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7 -8.6200824722768510e-01 -3.1293943422778392e-01 5.8408431260171700e-01
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8 -4.0266618929934772e-02 3.9766986295109796e-01 -2.5739252841289817e-01
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9 -1.0121360928146172e-01 -2.1107078034640070e+00 -1.6464009666060164e+00
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10 2.0923890660303709e-01 -1.3484233420079106e+00 -2.0722655526356872e+00
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11 2.8965107909852348e+00 -3.1744989269831745e+00 1.7652663534808954e+00
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12 -5.1795645231077438e+00 -3.1197777091864247e+00 -2.5665483054724385e+00
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13 -9.7590684648521742e-01 5.1280259109893711e+00 -5.5091662114447909e-02
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14 -1.3011518617770772e+00 3.2310626778618188e+00 -2.7215049371394051e-01
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15 -3.0223115829476974e+00 2.8683423075628229e+00 -2.3758062762116352e+00
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16 1.2188823395097397e+00 8.8545767129801856e-01 4.9357502869058907e+00
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17 5.1082190544309336e-01 2.5961893628174249e+00 -3.6899394789612989e+00
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18 8.0983992795309412e-01 1.9375641754963246e-01 3.0453558733140791e+00
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19 -1.2881034138735021e+00 -2.3462670937269570e+00 -5.7655943278877531e-01
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20 -5.5246134474571544e+00 4.3796064198379042e-01 7.8520754182924590e-01
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21 1.9857375817468936e+00 3.5747034616111240e-01 -1.9976772359481998e+00
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22 -5.3994091163314843e+00 2.7697124407401645e+00 -3.4667596880338745e+00
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23 -6.7698775959152468e-01 1.7121888767603168e+00 1.8605652911619057e+00
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24 1.0074715305644579e+00 2.7727617131893907e+00 1.6044473510176775e+00
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25 8.2109744647411587e-01 -1.5951683209098438e-01 1.4578611299506363e+00
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26 -6.0985382802125121e-01 -8.4244274451098200e-01 3.8129622162861987e-01
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27 1.7520729823657701e+00 -9.7201192812768278e-01 1.0169775017077374e+00
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28 1.4567082595385197e+00 7.8409740218617241e-01 4.0820526290440693e+00
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29 -1.7032244062520407e+00 3.7587845180749746e-01 -1.8870964181160801e+00
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30 -1.3206923648228786e-01 1.9916921471681335e+00 -7.8266372777153881e-01
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31 -7.8806468309443956e-01 1.2340219176128437e+00 -9.6478187359875445e-01
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32 -2.9476314789446243e+00 -2.3142140109749620e-01 -1.2913087888283064e+00
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33 4.0628274986014370e+00 -2.1640961259319633e+00 2.3152290236418862e+00
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34 -5.0178399673773300e-01 -5.0822695167360177e-01 4.4034006759355204e-01
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35 6.4819559167223217e-01 -4.2103249402438037e-01 2.2856297398167160e+00
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36 4.2421336892938027e-01 -1.9510682132362911e+00 -2.6576967318516032e-01
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37 -1.1978825491980216e+00 1.4979581672416948e+00 -2.0147839781766854e+00
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38 7.9840064761631246e-01 -6.3065633736217053e-01 2.2172788022363643e-01
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39 9.5635170423204818e-01 -8.6585579126154955e-01 -3.1052170761751845e+00
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40 2.8672098888058200e+00 -9.9651196656937779e-01 -9.5239701218087292e-01
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41 2.4852080673692367e-01 6.1726598770146912e-02 -3.7738320667014214e-01
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42 -3.2218924503111612e+00 -1.4679079242785487e+00 -3.2494955620470956e-01
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43 5.5403553802134953e-01 -4.1887392096585874e+00 -2.0482127921175985e-01
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44 2.9555129785833429e+00 -3.6105937273033035e+00 1.2015248443434716e+00
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45 1.7770090288772786e-01 2.0291936769513712e+00 -2.2821357561478952e+00
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46 3.0098477582343552e-01 -6.8109426553535413e-01 3.3143127536166697e+00
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47 1.5621226433495043e+00 4.7692718861141892e-01 1.7210568305854430e+00
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48 -9.4768998301996810e-02 1.9291106542258933e+00 -7.9898001163940746e-02
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49 -7.5069898580068450e-01 -4.2258133032514049e+00 -2.3812996182822603e+00
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50 1.4134224367113424e-01 2.1242374172137017e+00 -1.0801323306863431e+00
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51 -1.0169916443243892e+00 3.4297591336369639e+00 2.6194829051700457e+00
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52 3.2885617409945218e+00 -4.1236212282526887e+00 4.4781707305337832e+00
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53 2.0148028372670694e+00 2.1448816982248586e+00 5.9971419207432852e-01
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54 2.2814655737302960e+00 -1.7087786381643948e+00 -1.2499084070436326e+00
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55 1.4210474600591452e+00 -2.3307737663036989e+00 -2.6810090164064904e+00
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56 -1.2621087881539996e+00 1.2649871800389936e+00 -1.8926645655164065e+00
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57 4.5797130534627017e-01 -1.8664838112748443e+00 -7.9083437859934921e-02
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58 1.8947653213983979e+00 -1.2696890878445555e+00 1.1075578262554551e+00
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59 2.5504370125908418e+00 1.3745174666515754e+00 -1.4107516734366936e+00
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60 -1.3722628021690451e+00 -4.7890295934897642e+00 -2.6044795996416212e+00
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61 5.5504118471845243e-01 1.6638732597224004e+00 1.9102194016740037e-01
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62 -2.7251879924223230e+00 2.0619085257720378e+00 -1.0935823576664374e+00
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63 1.2081746380050724e+00 -3.4948111236780761e+00 1.2168350620299762e-01
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64 1.9860051556122582e+00 2.0927257690827177e+00 5.0697148025383179e+00
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run_vdwl: -102.35973334868544
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run_coul: 0
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run_stress: ! |-
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-1.9328658030947810e+01 -1.8780379209045268e+01 -1.9346617077044971e+01 -9.9749666938435588e+00 2.8008437891372573e+01 2.7085184376387343e+00
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run_forces: ! |2
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1 -8.3973414156161930e-01 2.6024806716939164e+00 1.6294489541587445e+00
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2 -2.2332320674802562e+00 -8.3325867561653455e-01 -2.2006491222340316e+00
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3 4.0201044172486750e-01 -4.2917790666562572e-01 -4.6948321345343524e-01
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4 -1.5508368285261567e+00 2.6001283545145055e+00 1.4866238736909396e+00
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5 -7.0283057803506777e-01 -1.0755813727224737e+00 1.1966810285587803e-01
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6 1.6014945801277216e+00 3.1449315086117622e+00 2.6049037731194224e-01
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7 -8.4515391346172386e-01 -2.9643376365236135e-01 5.5592808043879749e-01
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8 -5.2718099427328857e-02 3.9189728118504363e-01 -2.5511789246187055e-01
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9 -1.2645445343566819e-01 -2.1304729991357707e+00 -1.6522394141178478e+00
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10 2.0170941449333582e-01 -1.3518767924960227e+00 -2.0322937623603781e+00
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11 2.8651919448969720e+00 -3.1544674167965900e+00 1.7604480863567769e+00
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12 -5.1795367535891712e+00 -3.1098019791862668e+00 -2.5538057436240353e+00
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13 -9.3449291860999784e-01 5.1182059829377859e+00 -4.0298131228021977e-02
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14 -1.3138769883562655e+00 3.2334706395375243e+00 -2.8705931823998737e-01
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15 -3.0202933407782986e+00 2.8717678204148385e+00 -2.3669275791353264e+00
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16 1.2183776352258253e+00 8.9127075127665278e-01 4.9384997662616144e+00
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17 5.1004773227753764e-01 2.5996399633357181e+00 -3.6689206261060656e+00
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18 7.7809167896759790e-01 2.1207144945670109e-01 3.0609488662886752e+00
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19 -1.3130275117681316e+00 -2.3667134933940694e+00 -5.8981658972312290e-01
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20 -5.5117978458785322e+00 4.2744430925502919e-01 7.6917505422068522e-01
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21 1.9975555296768055e+00 3.3703612298365648e-01 -2.0175086154709017e+00
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22 -5.3878913771259942e+00 2.7669546071116780e+00 -3.4936856927711784e+00
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23 -6.7183695072627359e-01 1.7273496394998133e+00 1.8671408697513008e+00
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24 1.0274178552169215e+00 2.7558227820998842e+00 1.5882174839506549e+00
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25 8.2283419787093992e-01 -1.5447852836097220e-01 1.4391797038202698e+00
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26 -6.2156011410459711e-01 -8.2796420305524143e-01 3.8090402705185117e-01
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27 1.7601339367218041e+00 -9.9125729448376576e-01 1.0180273847746450e+00
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28 1.4388092815122282e+00 8.0674679694088813e-01 4.0876648999036522e+00
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29 -1.7046413611169287e+00 3.7321569413737288e-01 -1.8989219949625276e+00
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30 -1.2074990763593707e-01 1.9792500368063586e+00 -7.8166413542349944e-01
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31 -7.7332943322336511e-01 1.2315391616416569e+00 -9.6239548238557426e-01
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32 -2.9277390618142722e+00 -2.5192574067961049e-01 -1.3037200813587058e+00
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33 4.0477554035224355e+00 -2.1635774257779952e+00 2.3187668986584278e+00
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34 -5.0676702793740924e-01 -5.1042867431712269e-01 4.4519935389270182e-01
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35 6.5147883642558269e-01 -4.0559353423839967e-01 2.2844315670896309e+00
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36 3.9390278045807725e-01 -1.9447574184680256e+00 -2.9115859619763695e-01
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37 -1.1969835780313667e+00 1.5002434334384103e+00 -2.0143490185568584e+00
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38 8.0676971272455089e-01 -6.3075876472442627e-01 2.2352527291923852e-01
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39 9.4831126179927472e-01 -8.6162603556527295e-01 -3.1064360157753512e+00
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40 2.8987316294754262e+00 -1.0047866832940338e+00 -9.6394435733480410e-01
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41 2.6960650365945771e-01 9.2011029766347563e-02 -3.5329070420464370e-01
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42 -3.2202934703067982e+00 -1.4801433334214229e+00 -3.4640704444773640e-01
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43 5.4054911532485972e-01 -4.1773027513600249e+00 -2.1447817794737201e-01
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44 2.9630449457388348e+00 -3.6072732024558061e+00 1.1944777942823346e+00
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45 1.5144749481598813e-01 2.0033822312972123e+00 -2.2719544688472020e+00
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46 2.9049655713441491e-01 -6.7867224645607704e-01 3.3387072833091955e+00
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47 1.5754348928781643e+00 4.8101158180913595e-01 1.7080091216663373e+00
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48 -7.7888189794370732e-02 1.9324741091956470e+00 -8.5274908698085294e-02
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50 1.4845949202981235e-01 2.1194430145066492e+00 -1.0924025593259503e+00
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51 -1.0531897227887335e+00 3.4601296405944799e+00 2.6236602237569762e+00
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52 3.3021855015483581e+00 -4.1172000553476273e+00 4.4848689387827374e+00
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53 2.0437376661991382e+00 2.1726639093433144e+00 6.5674814327221342e-01
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54 2.2800687253756191e+00 -1.7058539676012388e+00 -1.2353352851426578e+00
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55 1.4138080148068077e+00 -2.3311510292486584e+00 -2.6435843933533452e+00
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56 -1.2611495893710638e+00 1.2465439472263604e+00 -1.8894879732201839e+00
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57 4.5173711499993979e-01 -1.8928474410809497e+00 -8.2753356735880912e-02
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58 1.8971660771741441e+00 -1.2504810390672687e+00 1.0864490717872513e+00
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59 2.5718616964408740e+00 1.3890721660300731e+00 -1.4168830433218909e+00
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60 -1.4083227015617696e+00 -4.8165606065577791e+00 -2.6397173641387988e+00
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61 5.6959342807188396e-01 1.6753227696902677e+00 2.0308480954757957e-01
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62 -2.7207823332499634e+00 2.0545577417761192e+00 -1.0816801951719224e+00
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63 1.2029071251954688e+00 -3.5148585644551131e+00 9.6902669182167084e-02
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64 2.0245788952513477e+00 2.1340267730573288e+00 5.0949866359832177e+00
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...
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