update unit test data for corrected angle style cosine/periodic
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 8 Apr 2021
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date_generated: Thu Apr 8 09:28:11 2021
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lammps_version: 21 Nov 2023
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date_generated: Fri Jan 12 18:39:55 2024
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -10,77 +10,77 @@ post_commands: ! ""
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input_file: in.fourmol
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angle_style: cosine/periodic
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angle_coeff: ! |
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1 75.0 1 2
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2 45.0 -1 2
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1 75.0 1 1
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2 45.0 1 2
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3 50.0 -1 3
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4 100.0 -1 4
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equilibrium: 4 3.141592653589793 1.5707963267948966 2.0943951023931957 2.356194490192345
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equilibrium: 4 3.141592653589793 3.141592653589793 2.0943951023931957 2.356194490192345
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extract: ! ""
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natoms: 29
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init_energy: 605.3643061001458
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init_stress: ! |-
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-1.7082420754402889e+01 -7.3281097507808681e+00 2.4410530505183818e+01 8.5827033671406951e+01 1.4260977966148616e+02 4.1579557432232576e+01
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init_energy: 1178.5476942873006
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init_stress: ! |2-
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2.7790958427902001e+02 -2.3729473006795436e+02 -4.0614854211065634e+01 2.9034222204142930e+02 1.4123449070173780e+02 2.0504975338277421e+02
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init_forces: ! |2
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1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01
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2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01
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3 -7.1532072701475698e+01 9.6873528247272844e+01 7.3410935137796983e+01
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4 3.1784763224659116e+01 -4.4133218046130608e+01 -6.2234613362865147e+01
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5 5.8817481848549889e+01 -2.5112568523390145e+01 3.9611729278121981e+00
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6 -8.7258065964885336e+00 -4.2663580774228997e+01 -1.6819642012415606e+01
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3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01
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4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01
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5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
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6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01
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7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00
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8 -1.6678237064738614e+01 -2.6557373913973738e+01 8.7708427797183326e+00
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9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00
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10 1.0844630504236606e+02 1.9274264686364820e+01 1.2594098114786526e+01
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11 -1.1888648487599809e+01 1.7288532453781471e+00 1.8714004234488471e+00
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12 9.7432958614920665e+01 1.1284647087939499e+02 -1.3445218835244805e+02
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13 -2.2887258478933525e+01 -5.9815335453575649e+01 4.1237962971772127e+01
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14 -4.6498844054867675e+01 -3.0251289808967520e+01 1.5556535565006259e+01
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15 -5.3477741242848616e+01 -1.7885978453267143e+01 4.6284681424489207e+01
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16 -7.3215663693592745e+01 1.7514552522777997e+01 7.4857846653898914e+00
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8 -6.7011983808365656e+01 -2.4458090084467077e+01 1.7084632474743671e+02
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9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00
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10 1.3360859023844577e+02 1.1499274633292617e+02 -1.0838863098947982e+02
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11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00
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12 2.9260930345940537e+01 -9.2146025429432186e+00 -8.5323421000107373e+01
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13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01
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14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00
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15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00
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16 -1.1822204683814408e+02 2.1928896047729104e+01 4.0247121672886962e+01
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17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01
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18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01
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19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01
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20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01
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21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01
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22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01
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23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01
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24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01
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25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00
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26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01
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27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01
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28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00
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29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01
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run_energy: 603.8182365368202
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run_stress: ! |-
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-1.6098625319219664e+01 -7.7961962067566510e+00 2.3894821525976329e+01 8.7036156470651477e+01 1.4262918929621054e+02 4.2523803236880880e+01
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18 5.2071052608093424e+00 5.4414090328604708e+01 -2.2082998810309599e+02
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19 -6.3757194500832497e+01 -7.9428522633699004e+01 9.4572049876109048e+01
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20 5.8550089240023155e+01 2.5014432305094296e+01 1.2625793822698694e+02
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21 5.6300281919954635e+01 7.0478650499360143e+01 -2.1062786831190908e+02
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22 -1.0025444602684506e+02 -6.8353427900946826e+01 7.4459879083463136e+01
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23 4.3954164106890424e+01 -2.1252225984133197e+00 1.3616798922844595e+02
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24 -4.9480288140032329e+01 1.9233281221276744e+02 -1.1450757902121047e+02
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25 -3.9690277556511717e+01 -1.3297745247110566e+02 2.1747642240220362e+01
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26 8.9170565696544045e+01 -5.9355359741661772e+01 9.2759936780990117e+01
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27 -2.6339504856062320e+01 2.1622670107205670e+02 -7.3653991239272059e+01
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28 -5.7592895215991106e+01 -1.2928512206483205e+02 3.0032824456190355e+00
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29 8.3932400072053426e+01 -8.6941579007224647e+01 7.0650708793653024e+01
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run_energy: 1174.6225600630123
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run_stress: ! |2-
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2.7658169122411005e+02 -2.3743377487623573e+02 -3.9147916347874407e+01 2.9007767114801470e+02 1.4053974438881829e+02 2.0434258995590761e+02
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run_forces: ! |2
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1 8.1036664069391833e+00 -3.9279459516104339e+01 -3.8959949625007155e+01
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2 4.6488532958171156e+00 3.7987813821226069e+01 3.0712083303318757e+01
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3 -7.1419656269516480e+01 9.7015207052323333e+01 7.3123837986656483e+01
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4 3.1774739774255771e+01 -4.4324760214341296e+01 -6.1918121921961003e+01
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5 5.8630133295649813e+01 -2.5003101567718115e+01 3.8957656941403842e+00
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6 -8.6686835699933500e+00 -4.2717543793109854e+01 -1.6944132920021204e+01
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7 -1.5605967450730276e+01 1.3924972058096937e+01 -3.4081311693274161e+00
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8 -1.6735469954990947e+01 -2.6654949908594496e+01 8.9412902423392993e+00
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9 -9.4705763934675620e+00 1.3861186924074314e+01 -1.2218212802251793e+00
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10 1.0864309846473817e+02 1.9311615651482960e+01 1.2534898619395602e+01
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11 -1.1889594908454491e+01 1.6849924892427488e+00 1.9039966312260486e+00
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12 9.6643785665770423e+01 1.1329932305772147e+02 -1.3435213826206018e+02
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13 -2.2815824864999897e+01 -5.9701629573330088e+01 4.1148977584672039e+01
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14 -4.6226658006998740e+01 -3.0469540424436548e+01 1.5534272011399247e+01
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15 -5.3141801628038777e+01 -1.8156497866651446e+01 4.6272398149175629e+01
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16 -7.3254211788300807e+01 1.7569251761827239e+01 7.4522974142679850e+00
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17 2.0784167932320894e+01 -2.8346879951708846e+01 1.5284477542010659e+01
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18 1.7456021018344252e+00 1.7528557172698406e+01 -7.0852460721917453e+01
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19 -2.0389936120749365e+01 -2.5462340563923114e+01 3.0421727677614534e+01
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20 1.8644334018914940e+01 7.9337833912247095e+00 4.0430733044302912e+01
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21 1.6517268317097550e+01 2.0531536618559141e+01 -6.1717967915716365e+01
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22 -2.9293957935776255e+01 -1.9905577364456363e+01 2.1870035659045151e+01
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23 1.2776689618678706e+01 -6.2595925410277875e-01 3.9847932256671214e+01
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24 -1.6067082221526842e+01 6.2373469754139357e+01 -3.7096821397423525e+01
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25 -1.2753486814048248e+01 -4.3101082367336026e+01 7.0662489242667057e+00
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26 2.8820569035575090e+01 -1.9272387386803331e+01 3.0030572473156820e+01
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27 -8.9233162938210242e+00 7.2669056612963558e+01 -2.4610439704365813e+01
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28 -1.9256705992379011e+01 -4.3442840232212284e+01 9.5666525994413210e-01
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29 2.8180022286200035e+01 -2.9226216380751275e+01 2.3653774444421682e+01
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1 8.0595702750384035e+00 -3.9275884134753326e+01 -3.8921834417294036e+01
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2 4.6450877605699539e+00 3.7989319483282912e+01 3.0709930248716290e+01
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3 -4.4176357886610745e+01 -1.3121510542286003e+00 1.9849684676752698e+01
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4 1.1432955202502885e+01 -7.3978491141098957e+00 -1.8963452056001909e+01
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5 2.7565769767176914e+01 1.5533965780817836e+01 1.0064393045239932e+01
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6 2.2440837721485856e+01 -5.4307979505823312e+01 -6.0734450726614625e+01
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7 -1.5580688823052480e+01 1.3904189059068386e+01 -3.4017896378595758e+00
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8 -6.6989876135866879e+01 -2.4455457095150752e+01 1.7071695622632274e+02
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9 9.4762227087055635e+00 -1.3904425552883753e+01 1.2252549039361496e+00
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10 1.3329492642527092e+02 1.1514887273699682e+02 -1.0807688660290995e+02
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11 1.1927511834955308e+01 -1.7182396158290132e+00 -1.8914765821083073e+00
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12 2.9230443011207992e+01 -9.0747074093425084e+00 -8.5406656692466896e+01
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13 -4.6010476121847610e+00 -1.2371262892106342e+01 1.4758380429325644e+01
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14 -2.1309655373546295e+01 -9.6560166053345498e+00 7.4826455796077642e+00
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15 -8.0586553706859778e+00 -2.8089895416921884e+00 7.1963114045665719e+00
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16 -1.1814487049351524e+02 2.2070805476502699e+01 4.0103979455896329e+01
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17 2.0787826988548556e+01 -2.8364190015414366e+01 1.5289010744891176e+01
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18 5.4411962659043454e+00 5.4597888596162299e+01 -2.2067472725627243e+02
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19 -6.3374090856904559e+01 -7.9190934240040519e+01 9.4782037192716302e+01
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20 5.7932894591000213e+01 2.4593045643878220e+01 1.2589269006355613e+02
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21 5.6478944470524624e+01 7.0203094061683373e+01 -2.1102883364979709e+02
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22 -9.9996788696603545e+01 -6.7985401318866863e+01 7.4849357252797518e+01
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23 4.3517844226078921e+01 -2.2176927428165065e+00 1.3617947639699958e+02
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24 -4.9663522759553963e+01 1.9280842870258854e+02 -1.1467096111871800e+02
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25 -3.9280982289108742e+01 -1.3314956089589265e+02 2.1920816048609726e+01
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26 8.8944505048662705e+01 -5.9658867806695888e+01 9.2750145070108275e+01
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27 -2.6592186096443989e+01 2.1652356998534560e+02 -7.3330722990707770e+01
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28 -5.7218787679563256e+01 -1.2939713888992102e+02 2.9266537226802889e+00
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29 8.3810973776007245e+01 -8.7126431095424564e+01 7.0404069268027484e+01
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...
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