fix bug in angle style cosine/delta
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,7 @@
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---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:51 2022
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lammps_version: 4 Feb 2025
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tags: generated
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date_generated: Fri Feb 21 16:17:55 2025
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epsilon: 5e-13
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skip_tests: numdiff
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prerequisites: ! |
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@ -20,68 +21,68 @@ extract: ! ""
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natoms: 29
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init_energy: 20.65098133017812
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init_stress: ! |2-
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4.0957903125808471e+01 -2.2499632589286236e+01 -1.8458270536522217e+01 3.4849378298981264e+01 -4.9327943096381759e+00 -2.6124108916945294e+00
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4.4473180621356008e+01 -4.3463840015691233e+01 -1.0093406056647736e+00 4.5637584879601796e+01 -1.3907393586961433e+01 -4.2824939510892590e-01
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init_forces: ! |2
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1 1.6023996455832325e+01 2.4226311046592137e+00 -1.8589204266697958e+01
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2 -9.3711866901463381e-02 -7.5876216223294790e-01 -6.1013759002633705e-01
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3 -6.0380408211033587e-01 2.6993032298913775e+01 2.7951913775716850e+01
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4 -4.3564633502451269e+00 -1.0062417183984081e+01 2.1642186242701338e+00
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5 -1.5386439746171822e+01 -2.3440313238754023e+01 -1.0067874149174445e+01
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6 9.6873286040901903e+00 6.5740743013867231e-02 -2.6313308270088624e+00
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7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01
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8 -4.1328674241018124e+00 -1.3752082356191019e+01 9.4169257319147519e+00
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9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02
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10 8.5785584536205555e+00 1.9092658049053345e+01 -1.3500832217122007e+01
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11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00
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12 -2.2390516462227508e+00 -2.4339015686808576e+00 -5.7125783103934751e+00
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13 7.0748633959583906e-01 1.7495942830019229e+00 8.1749690284178111e-01
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14 5.0293855034635815e+00 -4.3347315249911471e+00 -2.2794877131015205e+00
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15 4.2836129602031709e+00 -2.6803643297135835e+00 7.8342386854077670e+00
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16 -1.6475295059196460e+00 4.5975354658004379e+00 4.3681254253354895e-01
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17 1.8816655220378973e+00 -2.5626545385335930e+00 1.3828524454567255e+00
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18 1.6064693296025290e-01 1.6787555240920624e+00 -6.8129331975320220e+00
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19 -1.9670041679005905e+00 -2.4504879220906162e+00 2.9176882347102016e+00
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20 1.8063572349403376e+00 7.7173239799855375e-01 3.8952449628218204e+00
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21 2.3714039975200247e+00 2.9686059791249759e+00 -8.8717809550958702e+00
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22 -4.2227815913112092e+00 -2.8790902397071427e+00 3.1362978814995639e+00
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23 1.8513775937911845e+00 -8.9515739417833418e-02 5.7354830735963063e+00
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24 -1.4568411370574479e+00 5.6628278324597936e+00 -3.3714304805753512e+00
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25 -1.1685952378028448e+00 -3.9152363566022288e+00 6.4031275969729240e-01
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26 2.6254363748602927e+00 -1.7475914758575648e+00 2.7311177208780588e+00
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27 -6.3244441950917718e-01 5.1918732409438757e+00 -1.7685243510997146e+00
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28 -1.3828773692511866e+00 -3.1042973063575481e+00 7.2112563744890223e-02
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29 2.0153217887603638e+00 -2.0875759345863276e+00 1.6964117873548243e+00
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run_energy: 20.572797398210106
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1 2.3703974495881418e+01 3.8584484587903516e+00 -1.5929138796293980e+01
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2 -5.5592010971213179e-01 -4.5011497307751007e+00 -3.6194749630118039e+00
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3 -2.8457465117799385e+00 2.6325352833001663e+01 2.5623331548006441e+01
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4 -7.9894054979056088e+00 -1.2258360452072225e+01 6.4168233111021600e+00
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5 -2.2204738294831444e+01 -2.3698109015673438e+01 -1.1480776479805904e+01
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6 2.3347569650102201e+01 -4.7137825565345990e+00 -1.6078168111448818e+01
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7 -8.0686673030183851e+00 7.1975893900877121e+00 -1.7579980765823877e+00
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8 -3.1824458002558198e+00 -1.2503128164663320e+01 4.0602708742130751e+01
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9 -7.7323033517797342e+00 8.0399091320421157e+00 -2.0951400051039776e-01
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10 4.9524658729988271e+00 2.0621211528107622e+01 -3.2638235652308239e+01
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11 -1.0127717019112277e+01 -3.1783095109070576e+00 4.4288595135259623e+00
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12 -5.4777124732518541e+00 -5.3066394246038655e+00 -4.8409352484994574e+00
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13 1.4412505843466221e+00 3.6458164082141984e+00 -5.3031504624386550e-02
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14 7.6148261062259106e+00 -4.7428356370992075e+00 -3.3084707170534466e+00
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15 6.1963584357832016e+00 -3.1286786554578465e+00 9.2319462456089330e+00
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16 1.9503516089515505e-01 5.3411834252929946e+00 3.0732566957386886e+00
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17 7.3317605541385511e-01 -9.9851802775000564e-01 5.3881749402587964e-01
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18 7.8915981928254553e-02 8.2466959163160869e-01 -3.3467760833494964e+00
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19 -9.6626846530114285e-01 -1.2037743703637904e+00 1.4332812196273430e+00
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20 8.8735248337288830e-01 3.7910477873218174e-01 1.9134948637221534e+00
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21 1.7083446765076102e+00 2.1385652661420855e+00 -6.3911757682915322e+00
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22 -3.0420655692218990e+00 -2.0740786847506296e+00 2.2593694686375940e+00
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23 1.3337208927142887e+00 -6.4486581391455855e-02 4.1318062996539382e+00
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24 -6.5262931439741845e-01 2.5368088200155672e+00 -1.5103186662621493e+00
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25 -5.2350217841582225e-01 -1.7539304417736190e+00 2.8684450674231776e-01
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26 1.1761314928132407e+00 -7.8287837824194817e-01 1.2234741595198315e+00
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27 -1.4360109768190377e-01 1.1788525179864244e+00 -4.0155629532187376e-01
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28 -3.1399234787785879e-01 -7.0485324397341742e-01 1.6373681213693980e-02
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29 4.5759344555976256e-01 -4.7399927401300701e-01 3.8518261410817978e-01
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run_energy: 20.563089678525095
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run_stress: ! |2-
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4.0414601145881797e+01 -2.2259720000355955e+01 -1.8154881145525852e+01 3.4356097430708779e+01 -5.1760682620031364e+00 -3.0219001073831251e+00
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4.3757504913648717e+01 -4.3136475705003690e+01 -6.2102920864502398e-01 4.4978336549538170e+01 -1.4195605982625462e+01 -9.5958875069195426e-01
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run_forces: ! |2
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1 1.5854493147994468e+01 2.5625041903632799e+00 -1.8403707584219106e+01
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2 -1.0778147157154638e-01 -8.7954374413252623e-01 -7.1033263283976922e-01
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3 -3.5903740231368531e-01 2.6747382244473858e+01 2.7776094765308645e+01
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4 -4.3667455132582980e+00 -9.9043336720965058e+00 2.2554137013679947e+00
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5 -1.5435306686274892e+01 -2.3368620551346410e+01 -1.0071205010683158e+01
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6 9.7004722937707939e+00 2.8185574443369887e-02 -2.6469111215932326e+00
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7 -4.2051376166149819e+00 3.8059875922956321e+00 -9.2948254913796591e-01
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8 -4.0811558306056437e+00 -1.3725195219352738e+01 9.4305267102762365e+00
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9 -5.3018040121457650e+00 5.1712375236873847e+00 -5.5170438746634645e-02
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10 8.5884631851414728e+00 1.8977169595422669e+01 -1.3503733846157115e+01
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11 -8.2489793835708181e+00 -3.8307795657532537e+00 4.3670355271621792e+00
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12 -2.2854196014066837e+00 -2.5730964210485521e+00 -5.5327026624884477e+00
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13 6.8857552776933151e-01 1.7099649678302227e+00 8.4476951940005041e-01
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14 5.0388676050555423e+00 -4.1380632752237698e+00 -2.2619786920581912e+00
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15 4.2713089863647395e+00 -2.6164691252678471e+00 7.6327855841331855e+00
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16 -1.6264161996020632e+00 4.5902884407035716e+00 4.2906258286847709e-01
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17 1.8756029712680284e+00 -2.5566185549983906e+00 1.3795361474068475e+00
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18 1.5949074618033343e-01 1.6020315457790089e+00 -6.4757984092122420e+00
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19 -1.8652368265982364e+00 -2.3286173150011749e+00 2.7801057275919980e+00
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20 1.7057460804179030e+00 7.2658576922216600e-01 3.6956926816202440e+00
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21 2.3015994659382928e+00 2.8609989652412211e+00 -8.6002184142674114e+00
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22 -4.0843967543541595e+00 -2.7748751066344699e+00 3.0465239349836377e+00
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23 1.7827972884158667e+00 -8.6123858606751036e-02 5.5536944792837737e+00
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24 -1.4105671680157181e+00 5.4757757163248080e+00 -3.2567653472769562e+00
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25 -1.1213719131694626e+00 -3.7848791001392499e+00 6.1939772997237075e-01
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26 2.5319390811851807e+00 -1.6908966161855581e+00 2.6373676173045855e+00
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27 -6.3028932344593613e-01 5.1333019072249222e+00 -1.7384473964198608e+00
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28 -1.3620336377103808e+00 -3.0692701554272155e+00 6.6735136389115879e-02
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29 1.9923229611563169e+00 -2.0640317517977067e+00 1.6717122600307448e+00
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1 2.3451032879726370e+01 4.0617257197173897e+00 -1.5621894955519736e+01
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2 -5.7421401726330101e-01 -4.6835780748393674e+00 -3.7823299076024632e+00
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3 -2.4306027199459486e+00 2.6072519970009257e+01 2.5364241217921947e+01
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4 -8.0249953558852880e+00 -1.2074108242088608e+01 6.5482299702187063e+00
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5 -2.2289140460440823e+01 -2.3631032649621293e+01 -1.1494387406884398e+01
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6 2.3354057831390289e+01 -4.7586966738793901e+00 -1.6119827865958250e+01
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7 -8.0844064733133774e+00 7.2149529473510370e+00 -1.7660273021312418e+00
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8 -3.1478296151921232e+00 -1.2498537099228518e+01 4.0622223121616166e+01
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9 -7.7511017876278920e+00 8.0605427659852786e+00 -2.0241485109620189e-01
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10 4.9915744598623162e+00 2.0482598351331305e+01 -3.2624972375682837e+01
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11 -1.0123311005215982e+01 -3.1688924167926276e+00 4.4252676678697700e+00
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12 -5.5513668937759473e+00 -5.4355045396603447e+00 -4.6167965020560917e+00
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13 1.4059367926919679e+00 3.5728783709008667e+00 2.5935291038754471e-03
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14 7.6143970879681024e+00 -4.5037794326053131e+00 -3.2831360392059907e+00
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15 6.2058701073495151e+00 -3.0406636127154227e+00 8.9669093364259496e+00
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16 2.2902239968198557e-01 5.3178918884056445e+00 3.0490139755759853e+00
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17 7.2507676999013526e-01 -9.8831727226989585e-01 5.3330838740480679e-01
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18 7.1127024594080268e-02 7.1445956198119154e-01 -2.8880230496978854e+00
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19 -8.3188306575710236e-01 -1.0385320257838888e+00 1.2398389619370178e+00
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20 7.6075604116302209e-01 3.2407246380269727e-01 1.6481840877608676e+00
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21 1.6140194966539338e+00 2.0063050011497334e+00 -6.0309928490009383e+00
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22 -2.8643056040092603e+00 -1.9459468475255317e+00 2.1363729514270524e+00
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23 1.2502861073553264e+00 -6.0358153624201771e-02 3.8946198975738859e+00
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24 -5.8408404963238691e-01 2.2673919964618818e+00 -1.3485518584960339e+00
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25 -4.6437462735412272e-01 -1.5672547533259689e+00 2.5645620543256875e-01
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26 1.0484586769865096e+00 -7.0013724313591297e-01 1.0920956530634651e+00
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27 -1.3425430939812166e-01 1.0934202317724093e+00 -3.7029815332428351e-01
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28 -2.9014265041938359e-01 -6.5377692091134065e-01 1.4204173363709049e-02
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29 4.2439695981750525e-01 -4.3964331086106867e-01 3.5609397996057446e-01
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...
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