Loading unittest/force-styles/tests/atomic-pair-meam_c.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 23:07:41 202 epsilon: 1e-14 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.metal pair_style: meam/c pair_coeff: ! | * * library.meam Al Si Mg Cu Fe AlSiMgCuFe.meam Mg Fe extract: ! | scale 2 natoms: 32 init_vdwl: -45.2270369233974 init_coul: 0 init_stress: ! |2- 1.5974961690562833e+02 1.6798912455681204e+02 1.6589208101977775e+02 5.1496570430146571e+00 1.6587548782772799e+01 5.0320981727091478e+00 init_forces: ! |2 1 1.5623431785403503e+00 1.0623293034510937e+00 -4.8718106593942476e+00 2 1.9005437831998842e+00 -9.6405563656148530e-01 2.6138374483578941e-01 3 3.8262115649831091e-01 3.5472110995919679e+00 -3.6075489310266700e+00 4 -1.1919056333802260e+00 -8.7537955455157768e-01 3.2238057558613367e+00 5 -1.9979533696918468e+00 -2.0826781869989830e-01 -2.5829547662419658e+00 6 -1.9313282303115054e+00 -6.5210175787580738e-01 -5.0959451925478039e-01 7 -4.3620933233200720e-01 -1.0898287133061781e+00 -2.9662378071705802e+00 8 1.3305339976275479e+00 1.8070987367883327e+00 2.6881893485071879e+00 9 -2.4876827640560082e+00 -5.8350125174071887e-01 -1.0254127295015734e+00 10 -5.0128555769989447e-01 6.1145101433824012e-01 -1.9781365988623967e+00 11 1.1543282712906997e+00 -2.6021340342473174e+00 1.1753853937445269e+00 12 1.9724373505862092e+00 -1.0753169520945212e+00 2.3851289902141550e+00 13 -1.2283047515264598e+00 -4.8636073463970908e-01 3.2711315350680610e+00 14 -3.4857876826828749e+00 -2.9182678221736924e+00 -7.3909120893834890e-02 15 4.7638268143753724e+00 -1.4012093341438649e+00 -7.1381900194389369e-01 16 1.6131988998988962e+00 1.0302329954109584e+00 -2.8751303046594230e+00 17 -1.4348077276450848e+00 2.1571923924677385e+00 4.6949933366950196e+00 18 -4.3790131750547019e+00 -6.2107772160544772e-01 -1.3216268892827578e+00 19 3.0039343944892423e+00 3.4732441657553719e+00 4.4724775477228098e+00 20 3.0090444480631695e+00 2.9251165842958837e+00 3.1023208015127307e-01 21 -3.1143718344900808e+00 -6.1648806423037561e-01 2.9538224800168464e+00 22 2.3117870157116283e+00 4.1808737640633176e+00 1.0829110584032065e+00 23 -2.1195457122262309e+00 1.4268075641567466e+00 2.3431341758219104e+00 24 3.1240741126238891e+00 3.0867480446163640e+00 -2.4325126248260220e+00 25 -3.9160228518254954e+00 -3.7812441569291453e+00 1.5600340417278526e+00 26 -3.5055452642551921e-01 -9.3933948319182214e-01 1.1967063703682010e+00 27 -5.3153822763272995e-01 -1.4415879225792501e+00 -6.7183859323258721e-01 28 2.3865902340449319e+00 -4.6729509144567405e-01 -3.3566082313720709e+00 29 1.3185398489130908e+00 1.0989244702379173e+00 -3.5394717161146394e-01 30 7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00 31 -3.0187614250981643e-01 -1.9390174634551343e+00 1.0383705899546767e+00 32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00 run_vdwl: -46.2140181358044 run_coul: 0 run_stress: ! |2- 1.6157965789097213e+02 1.6428652881157308e+02 1.6336882710875963e+02 2.6492515508164325e+00 1.2241232984533445e+01 5.5190034161221986e+00 run_forces: ! |2 1 1.4856594142247812e+00 1.3639636325981797e+00 -5.0378084014868607e+00 2 1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02 3 5.7250604322168730e-01 3.2882383721502992e+00 -3.7188062637281187e+00 4 -6.8842242815074728e-01 -7.0037406395340751e-01 2.5760654039513100e+00 5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00 6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01 7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00 8 1.2592765155128149e+00 1.6750866848292199e+00 2.5314611372610711e+00 9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01 10 -5.2603756313602101e-01 6.2537262007466055e-01 -1.9938738261140956e+00 11 1.1059566338684506e+00 -2.2783517227894436e+00 1.0378519836841325e+00 12 1.9951410121761808e+00 -8.4076225829238926e-01 2.5198765202805182e+00 13 -1.2827079396195376e+00 -4.5345205763719831e-01 3.4438478269172363e+00 14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01 15 4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01 16 1.5914921042116810e+00 9.2030995037334684e-01 -2.6802819182474624e+00 17 -1.8579518052232831e+00 1.8118983771861097e+00 5.0819971752277970e+00 18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00 19 2.6751234596394475e+00 2.7609078952528736e+00 4.1514114372642821e+00 20 2.8481426512553898e+00 2.6986776328520237e+00 4.4898740316194086e-01 21 -1.9437192711372819e+00 1.4091280032018816e-01 2.2644003119896792e+00 22 1.8254191352777844e+00 3.0719235358584487e+00 4.5017211622441650e-01 23 -2.1601694180228566e+00 1.7902617251951618e+00 2.9533619495614762e+00 24 2.7895842030434230e+00 3.1722014317841833e+00 -1.7741293715364701e+00 25 -3.2638233897322499e+00 -3.4166001227605443e+00 1.3985431577184873e+00 26 -9.1990767101326454e-01 -9.5724178802139537e-01 1.7064137001271595e+00 27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01 28 2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00 29 1.1100695379735015e+00 9.1855343597532213e-01 -5.7797940973864115e-01 30 9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00 31 -5.9510700882663636e-02 -1.7259733398300987e+00 1.0959471485608105e+00 32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00 ... unittest/force-styles/tests/manybody-pair-meam_c.yaml 0 → 100644 +156 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 23:07:41 202 epsilon: 1e-14 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody pair_style: meam/c pair_coeff: ! | * * library.meam Si C SiC.meam C C C C Si Si Si Si extract: ! | scale 2 natoms: 64 init_vdwl: -294.561168519792 init_coul: 0 init_stress: ! |- -2.2038887137312767e+02 -2.2231702131012665e+02 -2.2247104240655943e+02 7.3648974780203380e+00 -6.8098468133799006e+00 4.2641599596627948e+00 init_forces: ! |2 1 4.3259750854767764e-01 -1.0952181361492013e+00 -5.6006116651509785e-01 2 1.5223068279074723e+00 -2.7058973199335146e-02 6.6872199710405511e-01 3 9.9371677999419372e-02 8.2604998322820489e-01 -6.9132444794760861e-01 4 -5.4517193058492008e-02 -9.9993948631510476e-01 -2.7332358550489566e-01 5 3.3373230432052936e-01 5.0125205090296832e-01 4.3836248126229616e-01 6 -2.8512596284961877e-01 -5.9131432432120290e-01 1.0164565332263620e-01 7 6.6394555989930915e-01 6.4454713858195878e-01 -1.0004357469081437e-01 8 1.7281247407407441e-01 -1.4572174050382358e-02 1.4724936549345591e-01 9 -7.4132589129866178e-01 -2.0605493991682078e-01 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-5.6013715116148544e-01 -7.8556381010074317e-01 -9.7509816149415962e-01 24 4.6929376592257155e-01 -4.2436128877907819e-01 1.5996224745910648e-01 25 -1.1343995032654997e-01 1.7632256816803449e-01 -9.7573048852795718e-02 26 6.4090523779720687e-01 4.0429250178781917e-01 -4.6843731589048176e-01 27 -1.1817399531310513e-01 9.6214580085697721e-01 -7.7726277589981785e-01 28 -9.6561916546192172e-01 1.3409748719926045e+00 -8.3278912896159873e-01 29 5.3858191776938003e-01 -2.2588778987579516e-01 2.0873533481627771e-01 30 8.6189677281699817e-01 -5.7161959776460058e-01 2.9054544600914922e-01 31 8.7736900829230136e-01 -8.6354424411982933e-03 6.9308349917564671e-01 32 1.1583470276956080e+00 -1.0314405168851248e-01 -4.4545176091464411e-01 33 9.8878550406159871e-01 -1.0532937427950286e+00 4.1787764611467870e-01 34 3.9218722012870333e-01 5.2289002596544831e-01 -3.1110984912581663e-01 35 -6.2880388895321393e-01 7.4484323369274996e-01 -1.1108835820854230e+00 36 -5.5257323927388935e-01 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-7.0509323811366853e-01 2.4535215113611608e-01 64 1.3067722952287268e+00 1.7737090528979478e+00 8.9345357265121406e-01 run_vdwl: -295.192088572395 run_coul: 0 run_stress: ! |- -2.2175069951410873e+02 -2.2317205110225299e+02 -2.2431298874586093e+02 9.1048287816795401e+00 -9.4987002681423558e+00 7.6979617216741225e+00 run_forces: ! |2 1 4.0670787446735868e-01 -1.0317711814184340e+00 -4.8319998345016724e-01 2 1.4759593569094511e+00 4.6982842117000434e-02 7.1830345725449940e-01 3 2.3480759213784119e-01 8.6204584235031745e-01 -8.5391363619286831e-01 4 -6.7546973314552616e-02 -9.8771183504212567e-01 -1.9249169481366923e-01 5 4.3825142164137021e-01 5.5931633306716466e-01 3.4081741963151058e-01 6 -3.6487422547644266e-01 -5.2754339584156673e-01 5.0992511084941183e-02 7 6.6690897017837036e-01 5.7275944657460887e-01 -1.2955879493279721e-01 8 2.7713316239026065e-01 -3.8536279368446280e-02 1.9761490773573187e-01 9 -7.0158407881916929e-01 -1.9280646516456101e-01 4.8167139468029985e-01 10 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-7.6162995229896358e-01 8.7931301548221485e-02 64 1.3342729822750883e+00 1.7183762238898637e+00 8.3317181713894350e-01 ... 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unittest/force-styles/tests/atomic-pair-meam_c.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 23:07:41 202 epsilon: 1e-14 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.metal pair_style: meam/c pair_coeff: ! | * * library.meam Al Si Mg Cu Fe AlSiMgCuFe.meam Mg Fe extract: ! | scale 2 natoms: 32 init_vdwl: -45.2270369233974 init_coul: 0 init_stress: ! |2- 1.5974961690562833e+02 1.6798912455681204e+02 1.6589208101977775e+02 5.1496570430146571e+00 1.6587548782772799e+01 5.0320981727091478e+00 init_forces: ! |2 1 1.5623431785403503e+00 1.0623293034510937e+00 -4.8718106593942476e+00 2 1.9005437831998842e+00 -9.6405563656148530e-01 2.6138374483578941e-01 3 3.8262115649831091e-01 3.5472110995919679e+00 -3.6075489310266700e+00 4 -1.1919056333802260e+00 -8.7537955455157768e-01 3.2238057558613367e+00 5 -1.9979533696918468e+00 -2.0826781869989830e-01 -2.5829547662419658e+00 6 -1.9313282303115054e+00 -6.5210175787580738e-01 -5.0959451925478039e-01 7 -4.3620933233200720e-01 -1.0898287133061781e+00 -2.9662378071705802e+00 8 1.3305339976275479e+00 1.8070987367883327e+00 2.6881893485071879e+00 9 -2.4876827640560082e+00 -5.8350125174071887e-01 -1.0254127295015734e+00 10 -5.0128555769989447e-01 6.1145101433824012e-01 -1.9781365988623967e+00 11 1.1543282712906997e+00 -2.6021340342473174e+00 1.1753853937445269e+00 12 1.9724373505862092e+00 -1.0753169520945212e+00 2.3851289902141550e+00 13 -1.2283047515264598e+00 -4.8636073463970908e-01 3.2711315350680610e+00 14 -3.4857876826828749e+00 -2.9182678221736924e+00 -7.3909120893834890e-02 15 4.7638268143753724e+00 -1.4012093341438649e+00 -7.1381900194389369e-01 16 1.6131988998988962e+00 1.0302329954109584e+00 -2.8751303046594230e+00 17 -1.4348077276450848e+00 2.1571923924677385e+00 4.6949933366950196e+00 18 -4.3790131750547019e+00 -6.2107772160544772e-01 -1.3216268892827578e+00 19 3.0039343944892423e+00 3.4732441657553719e+00 4.4724775477228098e+00 20 3.0090444480631695e+00 2.9251165842958837e+00 3.1023208015127307e-01 21 -3.1143718344900808e+00 -6.1648806423037561e-01 2.9538224800168464e+00 22 2.3117870157116283e+00 4.1808737640633176e+00 1.0829110584032065e+00 23 -2.1195457122262309e+00 1.4268075641567466e+00 2.3431341758219104e+00 24 3.1240741126238891e+00 3.0867480446163640e+00 -2.4325126248260220e+00 25 -3.9160228518254954e+00 -3.7812441569291453e+00 1.5600340417278526e+00 26 -3.5055452642551921e-01 -9.3933948319182214e-01 1.1967063703682010e+00 27 -5.3153822763272995e-01 -1.4415879225792501e+00 -6.7183859323258721e-01 28 2.3865902340449319e+00 -4.6729509144567405e-01 -3.3566082313720709e+00 29 1.3185398489130908e+00 1.0989244702379173e+00 -3.5394717161146394e-01 30 7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00 31 -3.0187614250981643e-01 -1.9390174634551343e+00 1.0383705899546767e+00 32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00 run_vdwl: -46.2140181358044 run_coul: 0 run_stress: ! |2- 1.6157965789097213e+02 1.6428652881157308e+02 1.6336882710875963e+02 2.6492515508164325e+00 1.2241232984533445e+01 5.5190034161221986e+00 run_forces: ! |2 1 1.4856594142247812e+00 1.3639636325981797e+00 -5.0378084014868607e+00 2 1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02 3 5.7250604322168730e-01 3.2882383721502992e+00 -3.7188062637281187e+00 4 -6.8842242815074728e-01 -7.0037406395340751e-01 2.5760654039513100e+00 5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00 6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01 7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00 8 1.2592765155128149e+00 1.6750866848292199e+00 2.5314611372610711e+00 9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01 10 -5.2603756313602101e-01 6.2537262007466055e-01 -1.9938738261140956e+00 11 1.1059566338684506e+00 -2.2783517227894436e+00 1.0378519836841325e+00 12 1.9951410121761808e+00 -8.4076225829238926e-01 2.5198765202805182e+00 13 -1.2827079396195376e+00 -4.5345205763719831e-01 3.4438478269172363e+00 14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01 15 4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01 16 1.5914921042116810e+00 9.2030995037334684e-01 -2.6802819182474624e+00 17 -1.8579518052232831e+00 1.8118983771861097e+00 5.0819971752277970e+00 18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00 19 2.6751234596394475e+00 2.7609078952528736e+00 4.1514114372642821e+00 20 2.8481426512553898e+00 2.6986776328520237e+00 4.4898740316194086e-01 21 -1.9437192711372819e+00 1.4091280032018816e-01 2.2644003119896792e+00 22 1.8254191352777844e+00 3.0719235358584487e+00 4.5017211622441650e-01 23 -2.1601694180228566e+00 1.7902617251951618e+00 2.9533619495614762e+00 24 2.7895842030434230e+00 3.1722014317841833e+00 -1.7741293715364701e+00 25 -3.2638233897322499e+00 -3.4166001227605443e+00 1.3985431577184873e+00 26 -9.1990767101326454e-01 -9.5724178802139537e-01 1.7064137001271595e+00 27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01 28 2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00 29 1.1100695379735015e+00 9.1855343597532213e-01 -5.7797940973864115e-01 30 9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00 31 -5.9510700882663636e-02 -1.7259733398300987e+00 1.0959471485608105e+00 32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00 ...
unittest/force-styles/tests/manybody-pair-meam_c.yaml 0 → 100644 +156 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 23:07:41 202 epsilon: 1e-14 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody pair_style: meam/c pair_coeff: ! | * * library.meam Si C SiC.meam C C C C Si Si Si Si extract: ! | scale 2 natoms: 64 init_vdwl: -294.561168519792 init_coul: 0 init_stress: ! |- -2.2038887137312767e+02 -2.2231702131012665e+02 -2.2247104240655943e+02 7.3648974780203380e+00 -6.8098468133799006e+00 4.2641599596627948e+00 init_forces: ! |2 1 4.3259750854767764e-01 -1.0952181361492013e+00 -5.6006116651509785e-01 2 1.5223068279074723e+00 -2.7058973199335146e-02 6.6872199710405511e-01 3 9.9371677999419372e-02 8.2604998322820489e-01 -6.9132444794760861e-01 4 -5.4517193058492008e-02 -9.9993948631510476e-01 -2.7332358550489566e-01 5 3.3373230432052936e-01 5.0125205090296832e-01 4.3836248126229616e-01 6 -2.8512596284961877e-01 -5.9131432432120290e-01 1.0164565332263620e-01 7 6.6394555989930915e-01 6.4454713858195878e-01 -1.0004357469081437e-01 8 1.7281247407407441e-01 -1.4572174050382358e-02 1.4724936549345591e-01 9 -7.4132589129866178e-01 -2.0605493991682078e-01 5.5039333926167711e-01 10 -1.2083684554682375e+00 -1.1092620969659381e+00 -1.8162784613013461e-01 11 1.7073184421888898e-01 -8.0964590667129799e-01 1.1973656568910038e+00 12 -2.0824554536299247e+00 -2.3176992314792488e+00 -2.1216025911456371e+00 13 -1.3146833429277938e-01 2.3721711926064581e-01 -4.1717261044749643e-01 14 -4.0723458299968129e-01 4.0272050812475702e-01 -3.9109504239626358e-01 15 -5.7015991677923061e-01 7.8331837613660060e-01 -7.7823666667227109e-01 16 1.0482046884283851e+00 1.1253842526744215e+00 2.3821858524407813e+00 17 1.4444643028515189e+00 6.8297569686205595e-01 -6.8997109762050313e-01 18 -6.4876886853047600e-01 -4.4846452254474922e-01 -3.1199190152699630e-01 19 7.0744032287379044e-01 -2.2747301038076961e-01 7.8282634805313722e-01 20 -3.1474994346465568e-01 5.3017147771723083e-01 7.1236262148675722e-01 21 -3.2624472980944930e-01 4.0579550787567675e-01 1.1567928717774874e+00 22 -3.1517823132707239e+00 3.7001627110796100e+00 -4.1157292498832598e+00 23 -5.6013715116148544e-01 -7.8556381010074317e-01 -9.7509816149415962e-01 24 4.6929376592257155e-01 -4.2436128877907819e-01 1.5996224745910648e-01 25 -1.1343995032654997e-01 1.7632256816803449e-01 -9.7573048852795718e-02 26 6.4090523779720687e-01 4.0429250178781917e-01 -4.6843731589048176e-01 27 -1.1817399531310513e-01 9.6214580085697721e-01 -7.7726277589981785e-01 28 -9.6561916546192172e-01 1.3409748719926045e+00 -8.3278912896159873e-01 29 5.3858191776938003e-01 -2.2588778987579516e-01 2.0873533481627771e-01 30 8.6189677281699817e-01 -5.7161959776460058e-01 2.9054544600914922e-01 31 8.7736900829230136e-01 -8.6354424411982933e-03 6.9308349917564671e-01 32 1.1583470276956080e+00 -1.0314405168851248e-01 -4.4545176091464411e-01 33 9.8878550406159871e-01 -1.0532937427950286e+00 4.1787764611467870e-01 34 3.9218722012870333e-01 5.2289002596544831e-01 -3.1110984912581663e-01 35 -6.2880388895321393e-01 7.4484323369274996e-01 -1.1108835820854230e+00 36 -5.5257323927388935e-01 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-7.0509323811366853e-01 2.4535215113611608e-01 64 1.3067722952287268e+00 1.7737090528979478e+00 8.9345357265121406e-01 run_vdwl: -295.192088572395 run_coul: 0 run_stress: ! |- -2.2175069951410873e+02 -2.2317205110225299e+02 -2.2431298874586093e+02 9.1048287816795401e+00 -9.4987002681423558e+00 7.6979617216741225e+00 run_forces: ! |2 1 4.0670787446735868e-01 -1.0317711814184340e+00 -4.8319998345016724e-01 2 1.4759593569094511e+00 4.6982842117000434e-02 7.1830345725449940e-01 3 2.3480759213784119e-01 8.6204584235031745e-01 -8.5391363619286831e-01 4 -6.7546973314552616e-02 -9.8771183504212567e-01 -1.9249169481366923e-01 5 4.3825142164137021e-01 5.5931633306716466e-01 3.4081741963151058e-01 6 -3.6487422547644266e-01 -5.2754339584156673e-01 5.0992511084941183e-02 7 6.6690897017837036e-01 5.7275944657460887e-01 -1.2955879493279721e-01 8 2.7713316239026065e-01 -3.8536279368446280e-02 1.9761490773573187e-01 9 -7.0158407881916929e-01 -1.9280646516456101e-01 4.8167139468029985e-01 10 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-7.6162995229896358e-01 8.7931301548221485e-02 64 1.3342729822750883e+00 1.7183762238898637e+00 8.3317181713894350e-01 ...
