156 lines
10 KiB
YAML
156 lines
10 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:15 2021
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epsilon: 1.5e-13
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prerequisites: ! |
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pair edip/multi
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pre_commands: ! |
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variable newton_pair delete
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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: edip/multi
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pair_coeff: ! |
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* * SiC.edip 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: -163.900683723295
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init_coul: 0
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init_stress: ! |-
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-5.8957511455858798e+02 -5.9358556599643998e+02 -6.0582715425756260e+02 -7.7461856998816359e-01 -3.5449708810943299e+01 6.0358873009680941e+01
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init_forces: ! |2
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1 -7.9720954600883509e+00 -2.7443043019140072e+00 -3.7898153678206477e+00
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2 7.3657265099902904e+00 -8.2699856903420184e+00 3.7604539795584007e+00
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3 1.0266929794274970e+00 2.0787411572183236e+00 -3.3882118735798477e+00
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4 3.1972489785773055e+00 -3.6927833125396248e+00 8.4914409163883278e+00
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5 4.7271122271418191e+00 5.7491851927781035e+00 7.4303926907499536e+00
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6 3.6156928779498418e+00 -6.0641160329481725e+00 -2.5348830542165768e-01
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7 -8.9012641510650292e-01 -2.1770454872499743e+00 -8.1327808764159517e+00
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8 -1.6318743887629599e+00 4.4959022876753352e-01 -1.1919551349472504e+00
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9 -9.5049380363676796e+00 2.4781874821801644e+00 4.2554362346783465e+00
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10 -5.8488977839208536e+00 1.3464971929942933e+00 6.2315565042021670e-01
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11 -2.8266324504337037e-01 4.9379806753468145e+00 4.8256534062590113e+00
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12 6.9599583199610269e+00 -5.3654440628346247e+00 -3.9701146377518990e+00
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13 -1.8279129814874646e+00 -6.4200181385455792e+00 -1.0467232315715378e+00
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14 4.2123960424202478e+00 -6.8377587814630458e-01 -5.7003283130929034e+00
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15 1.7533586458357520e+00 -6.3702276984366524e-01 -7.3838611885426726e+00
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16 -4.2146229883694417e+00 5.6045564548817008e+00 1.2682964360370639e+00
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17 5.8422808333943230e+00 9.4536693589779119e-01 5.6658882680856291e+00
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18 -5.5480996277543193e+00 -4.5745457829203415e+00 -2.7112035505062293e+00
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19 1.8061157974697941e+00 -2.1239612489898110e+00 -3.1262496697297912e+00
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20 6.4447770734076357e+00 6.7057257360540112e-01 1.3408179811545717e+00
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21 -4.3563242620806104e+00 -5.6570331930166482e+00 4.2832684073238454e+00
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22 6.7192143091442214e+00 4.3975714294803243e+00 -5.5484885448734200e+00
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23 3.1964047521293288e+00 -9.3015827717783921e+00 3.9019556610859391e-01
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24 1.7294581787339940e+00 4.6727325859355560e+00 1.6925017110958711e+00
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25 -5.1705512011523673e+00 -3.4270872176338343e+00 -6.1116334670146646e+00
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26 -4.1555710343393601e-02 1.5539305449756338e-01 -7.1801161175510408e+00
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27 -5.6879579100703415e-01 -2.7115740492341320e+00 -2.1546097203970591e+00
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28 -5.8996406933761270e+00 -3.1957011465886334e+00 -1.4351290292667596e+00
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29 5.0840930908270998e+00 4.3172175535143626e+00 1.4900638977383429e+00
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30 9.4243897386053614e+00 -4.2545547051100536e+00 4.3153296739403757e+00
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31 8.9767308874058500e+00 -2.7032103090598563e+00 -2.3829792220077484e-01
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32 1.1076816981834096e+01 1.1822595580047097e+00 -1.6210167605090806e+00
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33 -8.5197758328825071e+00 -4.3251416435372372e+00 2.7495970600842861e+00
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34 -2.2304974981417978e+00 2.2212480100524994e+00 -7.4354932355547589e+00
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35 -4.0862301535250829e+00 -5.9531451033427727e+00 -3.8496506799546211e+00
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36 -1.1237623478415975e+00 1.1111125503168960e+01 -2.8748404929431026e-01
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37 1.0826894102834936e+00 -2.3319475694386647e+00 8.4628400620077731e+00
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38 1.5220915530256165e+00 7.5733417268826528e+00 -3.3374897417296632e+00
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39 3.8812728519211595e+00 -1.6113012615218625e+00 1.0510530548688582e+01
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40 -4.6066265560482238e+00 -1.0688165992006031e+00 -6.0721890853952880e+00
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41 1.8328443975893682e-01 1.1999398727355213e+00 1.1062905763894223e+01
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42 9.2830903177426141e+00 -1.1854755437923470e+00 -2.3812579810238361e+00
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43 8.6757157158971765e-01 7.3894893309461853e+00 1.0813320810122591e+00
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44 -1.6117070471574793e+00 3.2957578500740827e+00 1.0513256330207277e+01
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45 -5.2847889805099602e+00 3.2612062921402085e+00 -3.6739048921305235e+00
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46 -6.8420666221266941e+00 4.3665689144836026e+00 4.0499715356875909e-01
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47 -9.4783488052126286e-01 -1.5529866105355297e+00 6.1209777561333309e+00
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48 -7.1147299789089669e+00 -7.7760373309469042e+00 5.4111012256001194e+00
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49 -4.5982295951298022e+00 8.4369057354209218e+00 -4.4237926167316886e+00
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50 3.1932934978530096e+00 -3.9650084384393192e+00 1.9711880074915105e+00
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51 -9.5128988310577078e+00 -4.1169312308703025e+00 -2.8208407927314023e+00
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52 -2.9031067143104317e-01 2.3027947072632950e+00 1.3197056358302861e+00
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53 8.6354030433310958e-01 -9.7478812849784968e-01 8.4161947477492927e+00
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54 -1.6839359865178911e+00 3.2335760630670598e+00 -7.0357694983289258e+00
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55 8.9342240483548654e+00 1.5231082081942779e+00 7.9737509193761846e-01
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56 2.1403498222013728e+00 2.7644610601371502e+00 3.7892370857856728e+00
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57 -3.1710655297771875e+00 9.0952874515655004e+00 3.2918199860840618e+00
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58 -1.1413333552881719e+01 8.4034686269423575e-01 2.1398760593888708e+00
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59 2.6165804986504817e+00 4.1965373041381309e+00 -6.9628700253242997e+00
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60 -5.3056148062838329e+00 8.9070806252638874e+00 -4.5217170782268026e+00
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61 -1.9159239591826327e+00 -1.2586655702861405e+01 4.3642342580983762e-02
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62 4.2423023573252649e+00 -4.2437011984036177e+00 3.6301121042163134e+00
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63 -1.9168909212115635e+00 1.8588573169033795e-01 -5.3807119221021207e+00
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64 3.9655634387022887e+00 4.8051691350629415e+00 -8.3823885520783463e+00
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run_vdwl: -163.995520403999
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run_coul: 0
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run_stress: ! |-
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-5.8954094973774431e+02 -5.9339516790815333e+02 -6.0568479850551216e+02 8.0554817494012099e-01 -3.4594782691712908e+01 5.9968329285625259e+01
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run_forces: ! |2
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1 -8.0220555011379915e+00 -2.7954065189965824e+00 -3.8246519184584495e+00
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2 7.3359891966118429e+00 -8.2728637605844479e+00 3.7368137760507731e+00
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3 1.1372874390369812e+00 1.9968665379502415e+00 -3.5237702561732571e+00
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4 3.2713976571870900e+00 -3.6916921889195056e+00 8.4762933049522857e+00
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5 4.7457748297579858e+00 5.7631076336492093e+00 7.4749131228285837e+00
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6 3.4649233099219301e+00 -6.3475405983952333e+00 2.1381022033327923e-02
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7 -7.6133385643852503e-01 -2.2104658529564607e+00 -8.0747066863704671e+00
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8 -1.5543798617474320e+00 5.2615213430731744e-01 -1.2543315738694161e+00
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9 -9.5529448618871555e+00 2.4438240576848838e+00 4.1990250139475265e+00
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10 -5.7558994866323809e+00 1.1876942509220612e+00 5.7996040228431855e-01
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11 -2.2372587125364951e-01 5.0897908768820805e+00 4.6709343390068536e+00
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12 6.9642976206653788e+00 -5.3573941908247722e+00 -3.9672080264992120e+00
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13 -1.8523229768407761e+00 -6.2813605454639285e+00 -8.7405606053390106e-01
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14 4.1823229763639569e+00 -6.7510728431312916e-01 -5.7335113687619970e+00
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15 1.7608083616195089e+00 -6.5784370113224933e-01 -7.3532093786415640e+00
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16 -4.2252980259641824e+00 5.6336351808665643e+00 1.2442638264868067e+00
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17 5.7601454834866708e+00 9.9642258086586466e-01 5.7575126087878354e+00
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18 -5.5528638081479205e+00 -4.4874111063623392e+00 -2.7184889453762415e+00
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19 1.9892756645497076e+00 -1.8456678259911727e+00 -3.4015336800985954e+00
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20 6.4441740698596170e+00 6.4451463655550056e-01 1.3218004716961074e+00
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21 -4.3276945774647615e+00 -5.7317023319350913e+00 4.2611703020531877e+00
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22 6.7031339598220292e+00 4.3859063125833577e+00 -5.5332816444391826e+00
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23 3.2238406153018055e+00 -9.2550522333101970e+00 4.3075015921520599e-01
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24 1.5034426203341655e+00 4.9319111827863846e+00 1.6641410026507630e+00
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25 -5.2292356773751187e+00 -3.5000347391899580e+00 -6.0327057398453849e+00
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26 2.1353456008586955e-01 -1.2317747444720886e-01 -7.1082053868937178e+00
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27 -4.9148377546768918e-01 -2.7493755380212819e+00 -2.1053923992001549e+00
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28 -5.8947786857947646e+00 -3.1626259127604790e+00 -1.4213192272610362e+00
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29 4.9288964907931145e+00 4.4368779347008154e+00 1.5594473815316716e+00
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30 9.3481954839352497e+00 -4.3826699595908156e+00 4.4554185591698063e+00
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31 8.9252859995336529e+00 -2.7378325370431611e+00 -2.4933669776534861e-01
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32 1.1092478106983279e+01 1.1795870398928163e+00 -1.6265923869003931e+00
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33 -8.5388843967609596e+00 -4.3087028540512025e+00 2.7361934722881491e+00
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34 -2.0964833549736923e+00 2.1389822804486918e+00 -7.6396680907901207e+00
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35 -4.0786641648221575e+00 -5.9425443849525283e+00 -3.8087216917382682e+00
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36 -1.1826166678576178e+00 1.1114388925877250e+01 -3.3439686363176724e-01
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37 8.2550203880548567e-01 -2.1111358393745370e+00 8.6624358797417091e+00
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38 1.4148179558390370e+00 7.4266744422093076e+00 -3.4579155518004363e+00
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39 3.8695194585840014e+00 -1.6172647277981356e+00 1.0533057023956776e+01
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40 -4.7800941266194874e+00 -1.2540613407266383e+00 -5.9042506444729614e+00
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41 -1.5058590691400475e-01 1.0644712000844541e+00 1.1001362776176288e+01
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42 9.3095225955201464e+00 -1.2464543650315607e+00 -2.3925833996433203e+00
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43 8.3508951867717451e-01 7.3909952339824780e+00 1.0666235665763653e+00
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44 -1.6320186319592185e+00 3.2209548446093552e+00 1.0606037652276948e+01
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45 -5.1317047934000657e+00 3.4045794000276191e+00 -3.6327464146603137e+00
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46 -6.8350002710470106e+00 4.3873578756429632e+00 4.4401057581076248e-01
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49 -4.6548835396273915e+00 8.3699407574479103e+00 -4.4744302639687268e+00
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52 -5.4239251492979779e-01 2.0691967232134161e+00 1.1555926318771892e+00
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53 9.5741128200909476e-01 -8.6573336593021055e-01 8.4782938355280368e+00
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54 -1.7139390220396216e+00 3.1794565196603823e+00 -7.0753309912830957e+00
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55 8.9152126824862545e+00 1.5463302753175612e+00 8.1161307646314063e-01
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56 2.5131551126825462e+00 3.0494776872045382e+00 3.8502037153955939e+00
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57 -2.9321389138450851e+00 9.2614506204464515e+00 3.1123331997835209e+00
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58 -1.1415727367821292e+01 8.5194355578753811e-01 2.1334574675347273e+00
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59 2.6488244316885692e+00 4.2412633424447854e+00 -6.9430731768238800e+00
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60 -5.3687480733269632e+00 8.8673080276064216e+00 -4.5727613286110165e+00
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61 -1.9399074461340255e+00 -1.2598650216166284e+01 8.3958872481290081e-03
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62 4.2546615585172241e+00 -4.2305659775567381e+00 3.6073835186698830e+00
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63 -1.9211215647521063e+00 1.3118494235995115e-01 -5.4126265261604338e+00
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64 4.0195823433662845e+00 4.8453088071341481e+00 -8.3299673461373196e+00
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...
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