correct data file output format for ZBL style. update reference output.
This commit is contained in:
Axel Kohlmeyer
@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp)
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void PairZBL::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->ntypes; i++)
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fprintf(fp,"%d %g\n",i,z[i]);
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fprintf(fp,"%d %g %g\n",i,z[i],z[i]);
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}
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/* ----------------------------------------------------------------------
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@ -1,7 +1,7 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Sat Aug 1 07:22:26 202
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epsilon: 5e-14
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date_generated: Sat Aug 1 14:40:56 202
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epsilon: 1e-12
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prerequisites: ! |
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atom full
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pair zbl
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@ -17,72 +17,72 @@ pair_coeff: ! |
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5 5 8 8
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extract: ! ""
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natoms: 29
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init_vdwl: 6904.09747414633
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init_vdwl: 7659.78864729282
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init_coul: 0
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init_stress: ! |2-
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8.8934639083010570e+03 6.9994324035558830e+03 9.7208056413822214e+03 1.7744055136560285e+03 2.2061879720275215e+03 2.5552989854828519e+02
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1.0415582590870607e+04 7.6650834162083220e+03 1.0439252856553290e+04 2.5596048044422173e+03 3.0124819851995339e+03 3.1820337888462433e+02
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init_forces: ! |2
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1 -4.8114485460338892e+02 -1.0533205671204794e+02 8.6521171455891078e+02
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2 6.8131905726784419e+02 6.0829845925203813e+02 -7.5952454693258358e+02
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3 5.2624438322777621e+02 -1.2683127879329201e+02 -3.7590379192400871e+02
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4 -7.4302057401613604e+02 1.7979194812198540e+02 -5.4286637264556077e+02
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5 -2.1197067093458580e+02 -3.3916111229493089e+02 9.4305288859744678e+02
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6 -2.4437699176698212e+02 2.3449608101398374e+02 1.9854877997160636e+02
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7 -3.7698074743348968e+01 -9.9144934184280274e+01 -6.3653120992083780e+02
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8 -2.9211519393059496e+02 -2.3442329777067985e+02 -7.6642672594452449e+02
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9 2.4200956242788553e+02 3.4217529243717195e+02 1.3011373021397708e+03
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10 2.0941729003245632e+02 1.0004491183206644e+01 5.4320250897950359e+02
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11 -2.3600917109424745e+02 -5.8400725581936649e+02 -7.5200193598817020e+02
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12 -1.7173128086842098e+02 -3.2147170876691308e+02 3.6043098387576867e+02
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13 8.7377374266784852e+02 -3.4249444110007261e+02 -2.0507175371279422e+00
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14 -2.8497344603924188e+02 8.7390375544434576e+01 -9.3991538180577015e+02
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15 3.5953090481056471e+01 8.9920738068468131e+02 3.3338727553524285e+02
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16 2.8298662678449108e+02 -3.0032195853684090e+02 -2.8942011485536307e+02
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17 -1.5911203051757005e+02 8.0326119275951584e+01 5.2847209706459375e+02
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18 -8.1001520094474159e+01 -3.5782865753101549e+02 1.2732644228809791e+03
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19 -7.5027237099297020e+02 -4.9782178501841315e+02 -8.1819819707220438e+02
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20 8.3617166199167514e+02 8.6922658523201596e+02 -4.7026154817461673e+02
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21 -3.6275759129835933e+02 -4.4322470685789807e+02 1.2830657588164481e+03
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22 -7.4898304123427499e+02 -2.1065778067840952e+02 -1.0311091299776483e+03
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23 1.1150700534985658e+03 6.4928254677167183e+02 -2.5565776735413763e+02
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24 2.6722425896111901e+02 -1.1645759466813790e+03 6.6959624655212713e+02
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25 -9.8429934581842201e+02 8.0310666593344763e+01 -7.9128449194986763e+02
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26 7.2133276435335824e+02 1.0884756297140882e+03 1.3052535309682818e+02
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27 1.9896820999827412e+02 -1.2769115816139108e+03 4.5959607625922945e+02
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28 -1.0695857727430937e+03 3.7080477571797098e+02 -6.9923226149609638e+02
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29 8.6858122900376054e+02 9.0441815081690459e+02 2.4089278525006316e+02
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run_vdwl: 1833.16306132545
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1 -2.2542994003957543e+02 -5.1060098681617667e+01 4.0347857424780489e+02
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2 3.4577083359698162e+02 3.3685520680037718e+02 -3.5822575606113577e+02
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3 6.7803524822805150e+02 3.5041605742952918e+01 -3.5973365717787033e+02
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4 -8.1435483737017864e+02 2.2040302503488724e+02 -5.9600496971807377e+02
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5 -2.1098149794828873e+02 -3.3211419169403018e+02 1.0436613835448372e+03
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6 -8.2890414951676959e+01 1.2662872377402863e+02 4.4419168854059973e+02
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7 -3.4933561767489557e+01 -1.2862615656113786e+02 -7.5679157616565556e+02
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8 -1.4121263369322625e+02 -1.1033902272425101e+02 -3.6118069120365419e+02
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9 9.6548819116815508e+01 2.0268102520680853e+02 6.9609771093543122e+02
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10 8.2081861458362894e+01 2.1490650712233170e+02 6.7445716255836055e+02
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11 -2.7501689233760135e+02 -6.4133498620939258e+02 -8.2553901088867485e+02
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12 -2.3615488711480938e+02 -3.7888289335691354e+02 4.2996850297343212e+02
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13 9.8935291305371584e+02 -3.9189750474549146e+02 1.7018311700058804e+00
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14 -3.2832071820042842e+02 9.7497535588805903e+01 -1.0618621904436229e+03
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15 2.3055758343906216e+01 1.0120518405325419e+03 3.8891597588280223e+02
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16 3.2227084064879330e+02 -3.2695798347441854e+02 -3.9821352740167811e+02
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17 -1.9854909421955128e+02 1.0232019867884715e+02 6.4706977243713209e+02
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18 -1.1566572082702035e+02 -5.0501643104534077e+02 1.7898174341428191e+03
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19 -1.0355702113877055e+03 -6.8475355459343962e+02 -1.1421488215661611e+03
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20 1.1567674196196679e+03 1.2055449851050330e+03 -6.6488194022913558e+02
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21 -5.1058544802526296e+02 -6.2261629140978403e+02 1.8034429453697849e+03
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22 -1.0303570756215665e+03 -2.8539796910931136e+02 -1.4390448865116666e+03
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23 1.5447003640765877e+03 9.0276889248204111e+02 -3.6857689984703075e+02
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24 3.7449672053766920e+02 -1.6372851095368626e+03 9.3992532704319444e+02
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25 -1.3650957109281208e+03 1.2266441813281180e+02 -1.1043056560675363e+03
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26 9.9428420996192301e+02 1.5187168737580159e+03 1.7245912236800172e+02
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27 2.8071648439996488e+02 -1.7944615572570910e+03 6.4638439317319535e+02
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28 -1.4822931703357754e+03 5.2788334997428888e+02 -9.7294220179957915e+02
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29 1.1993303417258362e+03 1.2647795624653104e+03 3.2787996069407274e+02
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run_vdwl: 1597.67938098158
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run_coul: 0
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run_stress: ! |2-
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2.5978920747126663e+03 2.6676067941799170e+03 2.8756522997450938e+03 -4.6432589356567325e+02 1.1809070136636115e+02 6.3933611647446675e+01
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2.2131788132852066e+03 2.2584320728186476e+03 2.7465571540710180e+03 -2.8644772512795839e+02 -1.8548106098712325e-01 3.1461651502100391e+01
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run_forces: ! |2
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1 3.1865678255495853e+00 2.2056179870576074e+02 1.6099447485492584e+02
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2 5.0955315631516612e+01 6.7497742123942530e+01 -5.4231433410089636e+01
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3 -1.6801864584071561e+02 2.4250628443407535e+01 1.8617671596954040e+00
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4 -1.2275327750835635e+02 2.7273330098873711e+01 -7.4085504068026012e+01
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5 -5.5922061624413303e+01 -5.2332914488728967e+01 1.2636796553948022e+02
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6 -1.1811285721004988e+02 9.6791813789906641e+01 -1.3314282653642003e+01
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7 -3.1339567306373162e+01 -5.9363964174913740e+01 -3.5024916524515930e+02
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8 -3.3619987240027285e+01 -3.4866037101089162e+01 1.7079766941605237e+02
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9 1.2740248185114481e+01 5.5833697902011458e+01 1.1668169841940305e+02
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10 3.7579102289122339e+01 -2.3097871490075678e+02 9.8335228453263941e+00
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11 -4.1887569816999893e+01 -1.0845652789161822e+02 -1.0260455751716371e+02
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12 1.4027078440808771e+02 9.2975646944133544e+01 -7.3454234362953983e+01
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13 1.4162720599234240e+02 -3.7920855444339367e+01 -8.5001881541839399e+00
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14 5.8747308122191795e+00 2.2191065193979181e+01 -1.4301789907774665e+02
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15 3.3022707447584899e+01 1.3768723353375992e+02 3.9162668190877412e+01
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16 2.0465042352728827e+02 -2.5962669260956170e+02 -7.4870984641898787e+01
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17 -7.5838086038422063e+01 2.2616135403330944e+01 2.7517811963201746e+02
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18 9.6650300969845944e+00 -1.5673171808204536e+01 9.1249972626212582e+01
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19 -5.7220505048607919e+01 -3.1876539988488872e+01 -7.7255590926017220e+01
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20 5.6463215973395471e+01 6.0538289788185693e+01 -3.8389457648554156e+01
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21 -2.4883524748025454e+01 -3.5353653663841477e+01 9.9401140774802002e+01
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22 -4.9012063135147436e+01 -1.3291884824335510e+01 -7.8518624366195652e+01
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23 7.7542994378091194e+01 4.3487913680445679e+01 -2.5100849479460717e+01
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24 2.8075077480404218e+01 -9.1796751540925982e+01 5.9264628645704384e+01
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25 -6.6585679564506805e+01 2.1966571633597162e+01 -4.5617943823684129e+01
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26 4.7217091086969724e+01 8.0847945101237286e+01 5.9981685963347076e+00
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27 1.1250824497311690e+01 -1.0388710213146160e+02 3.3244455509140053e+01
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28 -7.1519938069218682e+01 3.1270677236603255e+01 -4.7863549583088570e+01
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29 5.6592443518881446e+01 6.9634320989090639e+01 1.7038012747892576e+01
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1 -3.3397827266233826e+01 9.2719545607910007e+01 1.2564487829192640e+02
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2 7.2935903882937254e+01 9.6314224427719935e+01 -7.3446962912029434e+01
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3 -1.3017211282527197e+02 8.2009932327349446e+01 2.3509558716835954e+01
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4 -1.1360941255175152e+02 2.5171965717762198e+01 -6.6147621394233397e+01
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5 -5.2699653220814930e+01 -3.7263837943923370e+01 1.1724677805654935e+02
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6 -1.8145530220345751e+01 -9.4294775999163303e+00 8.0828014072607658e+01
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7 -4.4188635874992706e+01 -5.4261241330323671e+01 -3.3346599907912366e+02
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8 -2.7183677992414690e+01 -2.3268547683291182e+01 3.7324606242905666e+01
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9 1.0606951289675619e+01 7.4914137900025480e+01 1.6151489059667983e+02
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10 -8.4154190777535746e+01 -1.4037604345380635e+02 2.3135227572074236e+01
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11 -4.0298192926874684e+01 -1.0434794609504070e+02 -9.0083998147218509e+01
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12 1.3937116170542836e+02 9.4226613013197877e+01 -7.8644408408283610e+01
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13 1.3213694350083796e+02 -3.3906965043667526e+01 -8.0092372719519851e+00
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14 1.6151643690612822e+01 2.1088000961637619e+01 -1.3705543456388733e+02
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15 3.3570667553727567e+01 1.2909477821460365e+02 3.6360533691970794e+01
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16 2.0156880902174672e+02 -2.5009607151098638e+02 -1.0889674623429238e+02
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17 -7.5809448797016898e+01 1.9040931443108217e+01 2.9609170051581680e+02
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18 8.4136814114318614e+00 -7.1697152333493825e+00 6.7566829269964614e+01
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19 -4.3086952586539617e+01 -2.1527634266490139e+01 -6.1527721947855987e+01
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20 4.1990309443939729e+01 4.5473990311662398e+01 -3.0042800660705627e+01
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21 -1.8052080726424052e+01 -2.8549862755166224e+01 7.5406885748417210e+01
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22 -3.5594417055460326e+01 -9.5139205858225218e+00 -5.9814008330995456e+01
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23 5.7725140267424919e+01 3.2145578672846270e+01 -2.0354406160061416e+01
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24 2.1766991303226565e+01 -7.0004990850740526e+01 4.5951723753706908e+01
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25 -4.9101066522934538e+01 2.0527583186968833e+01 -2.9978487509696063e+01
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26 3.4338908953712291e+01 6.0717750996678035e+01 3.5720436041120567e+00
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27 8.0099050107556398e+00 -7.9876654894156658e+01 2.5402516730363104e+01
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28 -5.2671989874270409e+01 2.4309289636209993e+01 -3.5589881297164752e+01
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29 3.9578172183424321e+01 5.1838586829000988e+01 1.3501527053568978e+01
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...
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