forked from lijiext/lammps
add test for pair style edip/multi
This commit is contained in:
Axel Kohlmeyer
parent
ec0c3d60a8
commit
0537cc721e
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@ -0,0 +1,155 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 7 16:32:26 202
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epsilon: 1e-14
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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 C C C C Si Si Si Si
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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: -177.241652310606
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run_coul: 0
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run_stress: ! |-
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-5.5866961119628104e+02 -5.6202637175532345e+02 -5.7347040775767402e+02 1.3878175425837171e+01 -1.9305399809564843e+01 5.4211771437966604e+01
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run_forces: ! |2
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1 -7.8387022703049851e+00 -2.9585167295836121e+00 -4.6754986144049306e+00
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2 6.0367774056712973e+00 -9.7173514262745577e+00 3.8697017382924015e+00
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3 1.5751655157247322e+00 1.7423739582558442e+00 -3.3243078127399981e+00
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4 3.7022861428082381e+00 -2.9291509393999022e+00 7.5380469096162770e+00
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5 4.1441250392040452e+00 6.0443728854185395e+00 8.2208849141316627e+00
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6 1.6991958371049005e+00 -8.6496644531516740e+00 2.7114613872997548e+00
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7 -1.3260420454342148e+00 -1.1021183095268512e+00 -9.0587143427625971e+00
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8 -5.5725496916995620e-01 1.1622161953938059e+00 -1.8918937564479514e+00
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9 -9.3547078569587363e+00 2.2842290770944356e+00 3.2286948943570244e+00
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10 -5.4738752237470836e+00 1.1936591337323426e+00 1.1987889597517634e+00
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11 1.3567320809931942e+00 6.7213983461535909e+00 3.5630238054663717e+00
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12 6.7316278552165940e+00 -4.9573761860282897e+00 -3.5637171914978896e+00
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13 -1.0486681441869692e+00 -5.8232551950590894e+00 -3.8676996612392978e-01
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14 3.6204595613356876e+00 -9.5681481476542052e-01 -5.4616823079877523e+00
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15 2.2092898286783234e+00 -2.2729008002360107e-01 -8.2388442502544592e+00
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16 -3.8633983114379036e+00 5.3191731093778012e+00 5.2632812017355479e-01
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17 4.6665446754641451e+00 1.4630613521690445e+00 6.4921685288797226e+00
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18 -6.4815120468127141e+00 -5.4098935027308457e+00 -2.4015644500186233e+00
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19 3.8026928430504747e+00 9.6059180100111063e-01 -5.7038392844807291e+00
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20 6.3585113010273027e+00 4.3224814252805355e-01 1.1197151255900688e+00
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21 -3.9151976708442797e+00 -6.1459550190965331e+00 3.6492478134862139e+00
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22 7.1431912090569405e+00 4.9409705890816458e+00 -4.3383034124427278e+00
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23 3.6679360759593953e+00 -8.5256610541702731e+00 1.0719818001986527e+00
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24 2.2905627711249821e-02 5.7462741242460122e+00 8.3775343345666853e-01
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25 -5.4142490988930012e+00 -4.3704752376928937e+00 -4.8597978205797521e+00
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26 3.5478038320485097e+00 -3.4130949506585546e+00 -7.3160228108637071e+00
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27 -1.5811731993594662e+00 -3.8840101840234360e+00 -2.8967259897753204e+00
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28 -5.1068293467174239e+00 -2.8991633455536507e+00 -1.2814908941693006e+00
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29 2.1123438878160199e+00 6.3237023155411736e+00 3.2181118606237495e+00
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30 7.5931250132459667e+00 -5.0819920641022192e+00 5.3033711857717227e+00
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31 1.0062489439367361e+01 -2.4402461935218056e-01 -3.1713506822712401e-01
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32 9.9962697395325790e+00 9.4004322837018250e-01 -1.5606271556583589e+00
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33 -8.4100285720687999e+00 -3.8502767220494118e+00 2.2240996364252714e+00
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34 -7.8253849439331358e-01 2.3093529175382224e+00 -1.2182248602601256e+01
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35 -3.8672669011162024e+00 -5.6452417323964603e+00 -2.6575986753614869e+00
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36 -1.8730113273474853e+00 1.0020962156419264e+01 -1.0526908027819202e+00
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37 -1.9651884930333763e+00 3.2467452745523495e-01 9.9077979305551569e+00
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38 3.7059221755897704e+00 8.6241522136862834e+00 -5.4580369625019607e+00
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39 3.6639476500828310e+00 -1.7763809324112063e+00 1.0384020265413113e+01
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40 -7.0571253507825471e+00 -1.7580483161363969e+00 -3.9400169429595748e+00
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41 -1.3660269831205065e+00 -1.4132042410641552e+00 1.2723832371391305e+01
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42 9.4144613909205628e+00 -2.0570028400934648e+00 -1.6878995801232151e+00
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43 7.0943877553064061e-01 7.7396990397174861e+00 2.6981742125402286e-01
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44 -1.9527522122609797e+00 2.6287450794328033e+00 1.0213707649898682e+01
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45 -3.7258142566229866e+00 3.4202950016110236e+00 -3.1669835238319974e+00
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46 -6.1285702214107172e+00 4.6738717324685624e+00 5.3080295239515973e-01
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47 -1.6410269000510276e+00 -2.5225526655635666e+00 7.0460456394918083e+00
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48 -5.1895516073479540e+00 -8.7938891636343932e+00 6.9602072549934855e+00
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49 -4.2253652841209801e+00 7.3190814799653001e+00 -3.9882908537574626e+00
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50 3.7239296036560732e+00 -2.5030136708230355e+00 2.4794497205784318e+00
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51 -1.0989165826505907e+01 -5.1741030090317430e+00 -1.0560556311543812e+00
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52 -2.1226596483520344e+00 7.5068705318867590e-01 -1.1681491771381285e+00
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53 9.0689073791619157e-01 -1.2417894761169748e+00 8.8948857886902317e+00
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54 -2.4975897277210977e+00 1.8000986772051912e+00 -7.7316695093497980e+00
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55 7.8385850589926926e+00 1.9344070667390327e+00 7.5869879147580632e-01
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56 5.9131419320986796e+00 5.8984793095742516e+00 3.6507383942174538e+00
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57 -5.4223631083583923e-01 1.0621127278677964e+01 1.0685466782549997e+00
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58 -1.0497593842930605e+01 7.2807301019478754e-01 2.2078467061761184e+00
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59 2.5201671085800639e+00 3.2591130927743999e+00 -5.9054362566389100e+00
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60 -5.0276266206989062e+00 7.7967165409544910e+00 -4.3470166793821141e+00
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61 -2.5885364100234600e+00 -1.1663466602879799e+01 -9.5624864458484793e-01
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62 3.6054739410819345e+00 -4.3307936809387879e+00 3.5663088631979334e+00
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63 -1.7438161212371046e+00 -6.8247353491645679e-02 -5.2170145750595598e+00
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64 4.1036700103821602e+00 4.9699680818580685e+00 -7.6437949958428302e+00
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...
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