regenerate test reference data
This commit is contained in:
Axel Kohlmeyer
@ -1,7 +1,6 @@
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---
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lammps_version: 3 Nov 2022
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tags: generated
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date_generated: Fri Dec 16 10:49:39 2022
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lammps_version: 7 Feb 2024
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date_generated: Mon Mar 4 09:44:30 2024
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epsilon: 1e-12
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skip_tests: gpu kokkos_omp omp
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prerequisites: ! |
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@ -29,18 +28,18 @@ init_coul: 2.215589572896434
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 2.0780648532795694e-04 1.9949672015209204e-03 3.1005914149473996e+00
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2 -1.6777235182686288e-02 2.1481432256290419e-03 3.0881659196467988e+00
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3 6.0082164895554737e-04 5.1573260226633801e-03 3.1029192412328555e+00
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4 -1.6728974802490675e-02 6.1174723156886242e-03 3.0909324782862346e+00
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5 4.2029366155132378e-02 -2.3455526736195693e-03 -1.5659617577954634e+00
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6 5.5635790919204904e-02 -2.4542947062522369e-03 -1.5693827709331334e+00
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7 4.2014920784252008e-02 -7.5287470219125008e-04 -1.5671265392163820e+00
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8 5.5808767852333470e-02 -9.9105389808573120e-04 -1.5707104957299389e+00
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9 -5.0959878750421551e-02 -2.3630298689785601e-03 -1.5769250181497101e+00
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10 -3.3526564930579039e-02 -2.3802275431282884e-03 -1.5617801011657175e+00
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11 -5.1236396351794389e-02 -4.9531100598979201e-04 -1.5779995894034005e+00
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12 -3.3740693032952060e-02 -1.0210406243572182e-03 -1.5630986537874150e+00
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1 2.0780648532797705e-04 1.9949672015210172e-03 3.1005914149473988e+00
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2 -1.6777235182686239e-02 2.1481432256291962e-03 3.0881659196467979e+00
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3 6.0082164895566240e-04 5.1573260226632518e-03 3.1029192412328550e+00
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4 -1.6728974802490665e-02 6.1174723156885227e-03 3.0909324782862333e+00
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5 4.2029366155132364e-02 -2.3455526736195940e-03 -1.5659617577954636e+00
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6 5.5635790919204904e-02 -2.4542947062522933e-03 -1.5693827709331336e+00
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7 4.2014920784251980e-02 -7.5287470219118655e-04 -1.5671265392163822e+00
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8 5.5808767852333491e-02 -9.9105389808568046e-04 -1.5707104957299391e+00
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9 -5.0959878750421538e-02 -2.3630298689785965e-03 -1.5769250181497101e+00
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10 -3.3526564930579081e-02 -2.3802275431283552e-03 -1.5617801011657175e+00
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11 -5.1236396351794437e-02 -4.9531100598972577e-04 -1.5779995894034005e+00
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12 -3.3740693032952088e-02 -1.0210406243571744e-03 -1.5630986537874152e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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@ -74,22 +73,22 @@ init_forces: ! |2
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43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 6.662694556930399
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run_coul: 6.662694556930397
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 2.4590683616589461e-04 1.9614031577863586e-03 3.0874292323214023e+00
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2 -1.6646391056109371e-02 2.1136931488457949e-03 3.0751133344119812e+00
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3 6.3535284261970041e-04 5.1012486499622143e-03 3.0897301693141319e+00
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4 -1.6598674977089525e-02 6.0535154273403009e-03 3.0778495712965137e+00
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5 4.2257890248609424e-02 -2.3028528771735519e-03 -1.5593100743454233e+00
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6 5.5690508840794913e-02 -2.4104716736065191e-03 -1.5626897684026875e+00
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7 4.2243974848895624e-02 -7.6153214117135259e-04 -1.5604618407191599e+00
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8 5.5862704771247232e-02 -9.9825804058303641e-04 -1.5640031157582626e+00
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9 -5.1059412079591339e-02 -2.3195548367148278e-03 -1.5701677996288432e+00
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10 -3.3824301875619064e-02 -2.3375517362836449e-03 -1.5551647759943841e+00
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11 -5.1334081278836839e-02 -5.0583707575588808e-04 -1.5712298590599834e+00
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12 -3.4037366496628307e-02 -1.0275977984217531e-03 -1.5564691169384570e+00
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1 2.4590683616588566e-04 1.9614031577864796e-03 3.0874292323214036e+00
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2 -1.6646391056109287e-02 2.1136931488459688e-03 3.0751133344119794e+00
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3 6.3535284261976926e-04 5.1012486499620825e-03 3.0897301693141319e+00
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4 -1.6598674977089559e-02 6.0535154273402107e-03 3.0778495712965124e+00
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5 4.2257890248609438e-02 -2.3028528771736243e-03 -1.5593100743454236e+00
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6 5.5690508840794850e-02 -2.4104716736066006e-03 -1.5626897684026868e+00
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7 4.2243974848895645e-02 -7.6153214117129057e-04 -1.5604618407191602e+00
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8 5.5862704771247280e-02 -9.9825804058299890e-04 -1.5640031157582626e+00
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9 -5.1059412079591346e-02 -2.3195548367148894e-03 -1.5701677996288432e+00
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10 -3.3824301875619085e-02 -2.3375517362837230e-03 -1.5551647759943836e+00
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11 -5.1334081278836916e-02 -5.0583707575582921e-04 -1.5712298590599834e+00
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12 -3.4037366496628307e-02 -1.0275977984217173e-03 -1.5564691169384559e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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@ -1,7 +1,6 @@
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---
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lammps_version: 3 Nov 2022
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tags: generated
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date_generated: Fri Dec 16 10:53:11 2022
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lammps_version: 7 Feb 2024
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date_generated: Mon Mar 4 09:44:31 2024
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epsilon: 3e-12
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skip_tests: gpu kokkos_omp omp
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prerequisites: ! |
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@ -25,22 +24,22 @@ pair_coeff: ! |
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extract: ! ""
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natoms: 44
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init_vdwl: 0
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init_coul: 2.2156402256727743
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init_coul: 2.215640225672775
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 2.0996096688278619e-04 1.9837586784579742e-03 3.1004822661058862e+00
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2 -1.6783332510618001e-02 2.1368843599407208e-03 3.0880130470329266e+00
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3 6.0300296042516458e-04 5.1688381279906756e-03 3.1028182137891149e+00
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4 -1.6735061532951023e-02 6.1290626039691648e-03 3.0907879891042778e+00
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5 4.2014131860757892e-02 -2.3478381081742106e-03 -1.5658874682481501e+00
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6 5.5659823770659464e-02 -2.4566144388410275e-03 -1.5693278833316524e+00
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7 4.1999624791768830e-02 -7.5066218795246862e-04 -1.5670569809441637e+00
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8 5.5832732887661912e-02 -9.8883264742175101e-04 -1.5706605160409157e+00
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9 -5.0976953599115776e-02 -2.3653810185280764e-03 -1.5768945194236081e+00
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10 -3.3513771125456580e-02 -2.3824712764543249e-03 -1.5616806812004898e+00
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11 -5.1253442064492706e-02 -4.9304425051534804e-04 -1.5779738349804435e+00
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12 -3.3727836471637108e-02 -1.0188844490583379e-03 -1.5630041309277052e+00
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1 2.0996096688288336e-04 1.9837586784579777e-03 3.1004822661058866e+00
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2 -1.6783332510618088e-02 2.1368843599407052e-03 3.0880130470329270e+00
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3 6.0300296042527755e-04 5.1688381279906869e-03 3.1028182137891140e+00
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4 -1.6735061532951116e-02 6.1290626039692056e-03 3.0907879891042778e+00
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5 4.2014131860757857e-02 -2.3478381081742123e-03 -1.5658874682481501e+00
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6 5.5659823770659547e-02 -2.4566144388410201e-03 -1.5693278833316524e+00
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7 4.1999624791768810e-02 -7.5066218795247393e-04 -1.5670569809441637e+00
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8 5.5832732887661961e-02 -9.8883264742177161e-04 -1.5706605160409157e+00
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9 -5.0976953599115846e-02 -2.3653810185280759e-03 -1.5768945194236084e+00
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10 -3.3513771125456573e-02 -2.3824712764543218e-03 -1.5616806812004898e+00
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11 -5.1253442064492769e-02 -4.9304425051536007e-04 -1.5779738349804435e+00
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12 -3.3727836471637081e-02 -1.0188844490583557e-03 -1.5630041309277052e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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@ -74,22 +73,22 @@ init_forces: ! |2
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43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 6.662844644802018
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run_coul: 6.662844644802024
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 2.4838446863948484e-04 1.9503788466162767e-03 3.0873204426106526e+00
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2 -1.6652790386576983e-02 2.1026187422225470e-03 3.0749612676149027e+00
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3 6.3785749905503929e-04 5.1125747155211223e-03 3.0896293958296615e+00
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4 -1.6605063813844967e-02 6.0649203065202420e-03 3.0777057807809554e+00
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5 4.2242722672783783e-02 -2.3050714764837449e-03 -1.5592361985876177e+00
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6 5.5714273062644280e-02 -2.4127236407636868e-03 -1.5626351195306318e+00
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7 4.2228746222139874e-02 -7.5938674438442175e-04 -1.5603926320308752e+00
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8 5.5886401300220823e-02 -9.9610508505007457e-04 -1.5639533086735800e+00
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9 -5.1076262902731109e-02 -2.3218371704875071e-03 -1.5701372726008265e+00
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10 -3.3811561421032664e-02 -2.3397296264742753e-03 -1.5550660436064545e+00
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11 -5.1350902848165472e-02 -5.0363947736730796e-04 -1.5712040115797643e+00
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12 -3.4024564072498598e-02 -1.0255079009805080e-03 -1.5563752159595892e+00
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1 2.4838446863956616e-04 1.9503788466163226e-03 3.0873204426106526e+00
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2 -1.6652790386577014e-02 2.1026187422225435e-03 3.0749612676149027e+00
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3 6.3785749905510489e-04 5.1125747155211397e-03 3.0896293958296610e+00
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4 -1.6605063813845172e-02 6.0649203065202620e-03 3.0777057807809554e+00
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5 4.2242722672783749e-02 -2.3050714764837649e-03 -1.5592361985876177e+00
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6 5.5714273062644336e-02 -2.4127236407636803e-03 -1.5626351195306318e+00
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7 4.2228746222139832e-02 -7.5938674438442760e-04 -1.5603926320308752e+00
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8 5.5886401300220948e-02 -9.9610508505008281e-04 -1.5639533086735800e+00
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9 -5.1076262902731158e-02 -2.3218371704875301e-03 -1.5701372726008263e+00
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10 -3.3811561421032657e-02 -2.3397296264742822e-03 -1.5550660436064543e+00
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11 -5.1350902848165500e-02 -5.0363947736732217e-04 -1.5712040115797643e+00
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12 -3.4024564072498521e-02 -1.0255079009805182e-03 -1.5563752159595889e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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