forked from lijiext/lammps
add test for bop
This commit is contained in:
Axel Kohlmeyer
parent
0f8ff07da2
commit
c91cad5155
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@ -0,0 +1,156 @@
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---
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lammps_version: 5 May 2020
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date_generated: Tue May 26 18:29:52 202
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epsilon: 1e-12
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prerequisites: ! |
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pair bop
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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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comm_modify cutoff 14.0
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post_commands: ! ""
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input_file: in.manybody
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pair_style: bop
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pair_coeff: ! |
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* * CdTeSe.bop.table 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: 510.507928762345
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init_coul: -512.165979426377
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init_stress: ! |2-
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5.1500778163653456e+02 5.1783365075892220e+02 5.2380943225443650e+02 -1.0609071740871268e+01 5.0077516818692160e+01 1.4234850008839874e+00
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init_forces: ! |2
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2 -3.9716165827971759e+00 -7.6837521252356322e-01 -2.9701329593869974e+00
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4 -2.8301789938519204e+00 4.4363289235161911e+00 7.7772075780831584e-01
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5 -3.3651272886901951e+00 -8.8398645924637376e-01 -4.8218589043974625e-01
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9 5.6142256014552028e-01 -3.3503734326272436e+00 -3.9578790750157866e+00
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10 5.9825990292644859e-01 -1.8128627270334772e+00 -3.4116087344626513e+00
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13 -4.3978316856284470e-02 7.7587427446639818e+00 -2.0272292185201839e+00
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11 4.2349432252712100e+00 -4.8169644045574733e+00 2.7617774223712153e+00
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12 -8.1844933401317430e+00 -4.3519817613937173e+00 -3.1583001608306343e+00
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19 -1.8085102587372457e+00 -2.7413679484356086e+00 -7.2233223485441345e-01
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21 3.7678868572938868e+00 1.6593514711268982e+00 -4.6915432057950479e+00
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8 7.0708025242803818e-01 1.3931216541903235e+00 -2.2343691765467231e+00
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29 -5.1081633348329678e+00 1.6108900150751222e+00 -1.1614789410684356e+00
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16 2.9423591916586580e+00 -1.3056146620347535e+00 8.1392611444839744e+00
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17 1.9578951730495036e+00 4.0525876677644916e+00 -6.2411658723782324e+00
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27 2.8342225200173088e+00 -6.4399174523039404e-01 2.6162535792207886e+00
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3 9.7438363571027309e-01 -5.0024051702632455e-01 -3.4289885700442779e-02
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18 4.5134893564340584e-01 8.5215122424710987e-01 4.7976116480667947e+00
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24 2.5698858416859762e+00 1.2198605890963461e+00 4.7897865743246832e+00
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26 -7.5938973867546233e-01 -9.1024267510924639e-01 2.0420446114877113e+00
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1 -1.0862534223893368e+00 4.6410480214803833e+00 2.4409639420531568e+00
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32 -5.2398096624485824e+00 7.8022742718345928e-01 -2.2507041105547865e-01
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36 1.8468681244408222e-01 -4.0056725211916282e+00 1.6219360238477001e-01
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37 -2.8621508319206734e+00 2.5723856044880926e+00 -3.7656528914465319e+00
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7 -1.4798351755547123e+00 -2.1083969093189769e+00 4.5604807012156154e+00
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41 6.2953991898915054e-02 -6.4839214845879034e-01 -1.2877673089743620e+00
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45 -2.3629408038189186e+00 1.6788416173383061e+00 -4.4578001791418762e+00
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15 -5.2996434224569455e+00 6.6309270775168656e+00 -3.1466569609269892e+00
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33 6.2604113040589038e+00 -2.6701291380220455e+00 3.9003900423910336e+00
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44 4.9361249780652159e+00 -5.4754338346395004e+00 1.2634046382767958e+00
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6 -5.0517012978759301e-01 4.7552295524133585e+00 2.0873744303254522e+00
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49 -2.2545965185605059e+00 -7.0950544218468536e+00 -3.3652677722412054e+00
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53 4.3243316840696107e+00 4.2933912114363864e+00 2.5654200744372471e+00
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14 -2.1435077040662467e+00 5.5419586006311583e+00 1.2074654414250168e+00
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23 3.4786492314560986e+00 5.4951463034983368e+00 1.9080070976064329e+00
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40 6.1628861102572268e+00 -3.1529513284523349e+00 -2.1465170822594550e+00
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57 6.6762694600019701e-01 -1.4290440154625499e+00 -6.3329699348524859e-01
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61 -1.5808887765358359e+00 3.3800184627942764e+00 -2.2638918396414507e+00
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31 -2.8574877036362780e+00 2.0143135099194831e+00 -3.9154465841990338e-01
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48 2.7901231664297841e+00 3.5773699450392388e-01 -8.5043068139894962e-01
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22 -7.0954868915091334e+00 4.7817107763076931e+00 -5.5934820743830427e+00
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52 6.0892296578359284e+00 -5.9708704257371945e+00 6.2559453045908047e+00
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30 -3.1551286767534465e+00 1.2042311122612892e+00 -1.3642883474828915e+00
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56 -8.0902659426862616e-02 2.3232438273382511e-01 -3.1315922413621968e+00
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60 -2.8996119745350546e+00 -7.6225357577934290e+00 -3.8118479043623990e+00
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64 3.6982761860023579e+00 3.6401908446829241e+00 9.2937131661886916e+00
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35 1.6936867217608733e+00 -9.1575644824734070e-02 3.5705568689576830e+00
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39 4.4158273232103653e+00 -1.7009730552139699e+00 -7.0639612531512279e+00
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42 -6.0961699442216810e+00 -3.0004651950495034e+00 -3.9108650048794447e-01
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34 3.9921289652618719e-01 -3.4806592709808942e-01 5.2294695912630751e-01
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43 9.4685029864102455e-01 -7.6212218057779539e+00 -5.4578819226120945e-01
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47 4.1625244110824022e+00 2.0744004252876280e+00 1.3568211427594947e+00
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38 -8.8471771582721681e-01 -5.2703303778189059e-01 9.3558250513344710e-01
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51 -1.6629682549942619e+00 4.5964072658113775e+00 5.4200525256703003e+00
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25 1.0051237760152112e+00 -4.1020234151643653e-01 2.0413958922898097e+00
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46 -6.6387202093586528e-01 -2.7935212278467318e+00 7.5978521512533250e+00
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55 8.7208551613561869e-01 -4.7167143527351421e+00 -5.5298958869817714e+00
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59 3.9893134241615495e+00 2.3566634255682786e+00 -2.6719871289085524e+00
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63 4.7867414311676972e+00 -6.0374381158999482e+00 2.3402376441629746e-01
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20 -9.0001223043217298e+00 -1.5181608423928136e-01 9.5835093405808025e-01
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50 2.4377007616929802e-01 4.2498311062096219e+00 -1.7245158773822085e+00
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54 3.4506747641010969e+00 -4.7787725173545734e+00 -3.1621223102644280e+00
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58 3.8617276424439351e+00 -1.2170408656421448e+00 1.2973506149337080e+00
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62 -5.7758702914128461e+00 5.2998718446921504e+00 -3.0892398448094500e+00
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28 9.7606629392302802e-01 2.0994323606825538e+00 6.2014721585710832e+00
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run_vdwl: 504.471314103777
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run_coul: -511.818511529835
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run_stress: ! |2-
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5.0889700365126174e+02 5.1163603797640587e+02 5.1767641102707751e+02 -8.9747950287687086e+00 4.1827264725206319e+01 5.2552560982664369e+00
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run_forces: ! |2
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2 -3.4265204543003027e+00 -9.3648692261036248e-01 -2.6864365416827249e+00
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4 -2.3095883902085346e+00 4.0033186057307857e+00 1.3363778389778452e-01
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5 -3.2606749717209293e+00 -8.8990798174349517e-01 -1.7888385519906169e-01
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9 3.6846985719597669e-01 -3.3946399693328129e+00 -3.7989385007125738e+00
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10 2.9000252432505591e-01 -1.7548189454602621e+00 -2.4629436739459969e+00
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13 1.0155455689053439e+00 6.7326485085352026e+00 -1.5759587534808532e+00
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11 3.0947103825316598e+00 -3.9415064595779947e+00 2.3071928541731630e+00
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12 -7.3190077723859819e+00 -3.4905489036705708e+00 -2.3145426090656653e+00
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19 -1.9213767595036269e+00 -2.8107315256712782e+00 -6.1249822652165753e-01
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21 3.4640233608274662e+00 1.2105684010120095e+00 -4.7049166318268991e+00
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8 3.2993499632205248e-01 1.1653682025835874e+00 -1.8863131167047573e+00
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29 -4.6544277853479299e+00 1.3881544027790216e+00 -8.9256929667990992e-01
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16 2.5117159943799985e+00 -1.2347000074748973e+00 6.6935286575935224e+00
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17 1.5301521571965440e+00 3.6304685478712386e+00 -5.4172051948385267e+00
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27 2.6466783279905965e+00 -6.1104808165194524e-01 2.3264226058792463e+00
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3 4.1025553697993611e-01 -1.3599522843317235e-01 4.3430063190560969e-01
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18 -9.7560450657679681e-02 9.1525427547557969e-01 4.3787386639548052e+00
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24 2.9333398221853462e+00 4.4334848432136237e-01 3.8978470952580797e+00
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26 -9.0688328647480643e-01 -6.1058667431762337e-01 2.0756035614937809e+00
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1 -9.0448429537580988e-01 3.9455225781181733e+00 2.1462500866428917e+00
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32 -4.4834832438397214e+00 4.4312588261858377e-01 -3.8726979682779161e-01
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36 -2.5567350873364242e-01 -3.5434265658980975e+00 -3.7622845092877621e-01
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37 -2.3780251948396947e+00 1.9318224630699665e+00 -3.5282711739349226e+00
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7 -1.1029115978326987e+00 -1.3509566513511670e+00 3.8141367106839255e+00
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41 5.0387234745989495e-01 -2.5760916026713943e-01 -8.7645606324776248e-01
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45 -2.4607511639819841e+00 9.1084241892685136e-01 -3.7588288096642164e+00
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15 -4.6478510286164152e+00 5.6895996907565491e+00 -2.1374758394380806e+00
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33 5.2121433564219428e+00 -2.0180035224413468e+00 3.2223990224107761e+00
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44 4.6261782271858172e+00 -4.9111014393271883e+00 5.9340736579391762e-01
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6 2.3823535033973026e-01 4.2503412556608176e+00 2.0265397546066062e+00
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49 -2.4170631525641482e+00 -6.7610729096622961e+00 -3.1427473462035285e+00
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53 4.0829175664554462e+00 4.0471794967940218e+00 2.8830019386264349e+00
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14 -2.2662379310489436e+00 4.9599266579435470e+00 1.3182277707587349e+00
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23 3.4036690858158427e+00 5.2391003601933974e+00 1.6514821583310970e+00
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40 5.8695064825158401e+00 -2.5256992142803401e+00 -2.0396963302928337e+00
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57 5.4586254418882429e-01 -1.6982633570241108e+00 -6.3257728539740443e-01
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61 -1.3397558633273530e+00 3.1877883602863712e+00 -1.9203746967388080e+00
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31 -2.5029521249383220e+00 1.9697717595889217e+00 -3.5716240407671895e-01
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48 2.5942740304726142e+00 6.6288961467757745e-01 -9.3182609191844068e-01
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22 -5.8193167898993883e+00 3.9725059844597528e+00 -4.4476175215097422e+00
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52 5.3037892395579007e+00 -4.6730745382096464e+00 5.1281429404396377e+00
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30 -2.6562292901500228e+00 7.9228397518682980e-01 -1.4058754303932073e+00
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56 -8.5052797078620901e-02 -2.9706963418032645e-01 -2.7368639525102538e+00
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60 -2.7595033559600881e+00 -6.8017380975382320e+00 -3.5753632269698374e+00
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64 3.4742798999157238e+00 3.4192781241942947e+00 8.3985813124559403e+00
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35 1.6488658534849989e+00 2.8932248139920341e-01 3.1546805149265396e+00
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39 3.6070256306524966e+00 -1.2491768192383772e+00 -6.3082714923102765e+00
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42 -5.5245856232328903e+00 -2.9734009478313146e+00 -4.7030533528540858e-01
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34 3.1569673099049494e-01 -2.6734872524579428e-01 6.1184038462328638e-01
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43 7.4963794758429003e-01 -6.6474292036866514e+00 -7.5883607565239031e-01
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47 3.7395200363376349e+00 1.6914449688333557e+00 1.1589094699472102e+00
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38 -5.7727268099265272e-01 -3.5330540122279563e-01 1.0182041457017434e+00
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51 -1.7332763025973601e+00 4.1858613271416791e+00 5.0117645394306303e+00
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25 8.7057868525259485e-01 -2.1107464223277367e-01 1.5879327805610304e+00
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46 -3.9753917854516002e-01 -2.4281161120884387e+00 6.9876030666588704e+00
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55 2.5948226455978418e-01 -4.0900631398489198e+00 -4.4329605765621904e+00
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59 3.6188637912145745e+00 2.1658474311903522e+00 -2.4966455538607297e+00
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63 4.3463965956709023e+00 -5.7493016048605767e+00 3.2560863412779106e-01
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20 -7.7391777263260906e+00 -5.2342724540718033e-01 6.4824277091981064e-01
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50 1.8571216863520695e-01 3.9205494367837073e+00 -1.8576545118646930e+00
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54 2.7979712196026232e+00 -4.2009878972950876e+00 -2.5042160340518138e+00
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58 3.6594689976906980e+00 -6.9427567793197487e-01 7.8773000509207591e-01
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62 -5.1022021105629989e+00 4.4653618458221445e+00 -2.4528047863757632e+00
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28 8.0060825019790338e-01 2.4073976650593969e+00 5.3455779597792477e+00
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...
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