INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234929928428233,0.42472470666329754,0.4468002986883784,80.90760525070152,0.5544700195200984,0.6171745239144182,0.19748804597590167,0.9111239776967639,0.09458982196358723,0.9385674623523419,0.5964733752698224,0.7161864807937353,0.8915113310132552,0.6992855777017595 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.004054830648746566 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 0.0002536081551810232 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234929928428233,0.42472470666329754,0.4468002986883784,80.90760525070152,0.5544700195200984,0.6171745239144182,0.19748804597590167,0.9111239776967639,0.09458982196358723,0.9385674623523419,0.5964733752698224,0.7161864807937353,0.8915113310132552,0.6992855777017595 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038575378003671327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2253,0.42485279,0.44714172,80.9331,0.44526119,0.88286276,0.69745229,0.089054517,0.90545134,0.93846263,0.40364725,0.78378041,0.39175909,0.30084595 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12253e+01 -3.29817e-08 1.81165e-03] (Cartesian), [-9.99997086e-01 -9.99997100e-01 -1.08396828e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.225331924395675,0.42485140375066927,0.4471406615497898,80.93312593859216,0.5547387992321707,0.6171401509031018,0.19745228358136174,0.9109443989324335,0.09455157134980574,0.9384626192067412,0.5963516673595182,0.7162225005641671,0.8917590847928214,0.6991529665495217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.80282439e-18 -1.55048270e-18] [ 0.00000000e+00 -1.00000000e+00 1.42879595e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.225331924395675,0.42485140375066927,0.4471406615497898,80.93312593859216,0.5547387992321707,0.6171401509031018,0.19745228358136174,0.9109443989324335,0.09455157134980574,0.9384626192067412,0.5963516673595182,0.7162225005641671,0.8917590847928214,0.6991529665495217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003857736931514838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2242,0.4248677,0.44717664,80.9362,0.44522885,0.88286657,0.69744723,0.089077542,0.90545529,0.93845104,0.40366289,0.78377528,0.39179159,0.30086444 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95815e-01 -1.24281e-07 -2.47817e+00] (Cartesian), [-1.84307412e-06 -1.89519673e-06 -4.99991984e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.224167246293854,0.4248684147507653,0.44718111014417955,80.93619807471954,0.44522882610830905,0.382864696164237,0.19744720257188295,0.08908555848491773,0.9054534229676781,0.9384510111542033,0.4036709102611087,0.28377340708966803,0.8917915642149347,0.300872458521523 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.48370619e-07 -9.99999347e-01 8.46617799e-08] [-1.00000011e+00 -5.48370619e-07 -4.62328009e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.224167246293854,0.4248684147507653,0.44718111014417955,80.93619807471954,0.44522882610830905,0.382864696164237,0.19744720257188295,0.08908555848491773,0.9054534229676781,0.9384510111542033,0.4036709102611087,0.28377340708966803,0.8917915642149347,0.300872458521523 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038579599087663974 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2229,0.42489018,0.44722843,80.9397,0.44519258,0.88287086,0.69744148,0.089103293,0.90545973,0.93843814,0.40368035,0.78376953,0.39182792,0.30088516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96709e-05 9.05704e-07 -1.68752e-05] (Cartesian), [-1.70254842e-06 -1.32267513e-06 -3.40544390e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.222863676093633,0.42488738420593314,0.4472263073696593,80.93966458312123,0.5548076075948787,0.38286934516921134,0.8025587122840746,0.08909988765866106,0.9054582183281228,0.061562053587321156,0.4036769401204987,0.28376801617591396,0.10817226859198358,0.30088174996282846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.67726399e-17 2.01826446e-17] [ 0.00000000e+00 1.00000000e+00 2.98620549e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.222863676093633,0.42488738420593314,0.4472263073696593,80.93966458312123,0.5548076075948787,0.38286934516921134,0.8025587122840746,0.08909988765866106,0.9054582183281228,0.061562053587321156,0.4036769401204987,0.28376801617591396,0.10817226859198358,0.30088174996282846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038582102446778717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2214,0.42491133,0.44727931,80.9435,0.4451519,0.88287571,0.69743502,0.089132149,0.90546469,0.93842361,0.40369997,0.78376315,0.39186851,0.30090838 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12214e+01 5.76658e-07 2.54107e-03] (Cartesian), [-9.99999625e-01 -9.99999383e-01 -4.28750191e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.221402468542736,0.4249087001087991,0.44727703134603414,80.94352976413244,0.5548482239414383,0.3828762049442733,0.8025651051109285,0.08912786157614816,0.9054651814110692,0.06157650682541829,0.40369568290763147,0.2837636493171012,0.10813160656518998,0.30090409084803005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.61695072e-16 -4.17377595e-17] [ 0.00000000e+00 -1.00000000e+00 -1.26247091e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.221402468542736,0.4249087001087991,0.44727703134603414,80.94352976413244,0.5548482239414383,0.3828762049442733,0.8025651051109285,0.08912786157614816,0.9054651814110692,0.06157650682541829,0.40369568290763147,0.2837636493171012,0.10813160656518998,0.30090409084803005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038584907153103665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2198,0.42492736,0.44733418,80.9478,0.44510632,0.88288114,0.69742782,0.089164564,0.90547021,0.93840726,0.40372198,0.78375597,0.39191412,0.30093463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95478e-01 -7.89712e-07 -2.47816e+00] (Cartesian), [-9.49401622e-07 -1.28068145e-06 -5.00005058e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.219768517019585,0.4249323987303686,0.44733373746900346,80.94782291216788,0.4451061592630504,0.6171177454965642,0.8025720168816364,0.9108303779827898,0.0945286752334007,0.06159257741205579,0.5962729583676118,0.7162429199412146,0.10808571610434103,0.6990603117647693 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.29333025e-16 -1.97482691e-17] [ 0.00000000e+00 -1.00000000e+00 -5.87048132e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.219768517019585,0.4249323987303686,0.44733373746900346,80.94782291216788,0.4451061592630504,0.6171177454965642,0.8025720168816364,0.9108303779827898,0.0945286752334007,0.06159257741205579,0.5962729583676118,0.7162429199412146,0.10808571610434103,0.6990603117647693 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003858805848260414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2179,0.42496367,0.44740103,80.9526,0.44505521,0.88288728,0.6974197,0.089200853,0.90547634,0.93838881,0.40374672,0.78374799,0.3919651,0.30096411 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12179e+01 -6.56421e-07 3.18591e-03] (Cartesian), [-9.99996257e-01 -9.99996532e-01 -4.68592780e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.217937200563354,0.4249590054773428,0.4473973681594464,80.9526006633829,0.5549446564355418,0.6171163246641771,0.1974195656462784,0.9107944606990062,0.09452726096247277,0.938388676425739,0.5962485905773574,0.7162556124291122,0.8919649596070062,0.6990312084993078 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.60885828e-16 1.44313052e-17] [ 0.00000000e+00 -1.00000000e+00 5.83326330e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.217937200563354,0.4249590054773428,0.4473973681594464,80.9526006633829,0.5549446564355418,0.6171163246641771,0.1974195656462784,0.9107944606990062,0.09452726096247277,0.938388676425739,0.5962485905773574,0.7162556124291122,0.8919649596070062,0.6990312084993078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003859159444407521 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2159,0.42498596,0.44747189,80.9579,0.44499793,0.8828942,0.69741061,0.089241515,0.90548316,0.93836802,0.40377449,0.78373911,0.39202217,0.30099727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95176e-01 4.82663e-07 -2.47811e+00] (Cartesian), [-3.83498228e-07 -1.80980552e-07 -5.00008261e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.215887742314145,0.424988731631278,0.4474686260124701,80.95790953549725,0.4449980267434994,0.38289391346194246,0.19741071075134292,0.0892332536762912,0.9054828826070322,0.9383681187364901,0.4037662283805894,0.28373883045655246,0.8920222698236853,0.3009890066789833 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.44922006e-07 -1.00000034e+00 -6.91004027e-08] [-9.99999442e-01 6.44922006e-07 8.45604836e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.215887742314145,0.424988731631278,0.4474686260124701,80.95790953549725,0.4449980267434994,0.38289391346194246,0.19741071075134292,0.0892332536762912,0.9054828826070322,0.9383681187364901,0.4037662283805894,0.28373883045655246,0.8920222698236853,0.3009890066789833 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003859556286039262 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2136,0.42501962,0.44754584,80.9638,0.44493367,0.88290201,0.69740039,0.089287061,0.90549075,0.93834459,0.40380571,0.78372922,0.39208594,0.30103455 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.89988e-01 -4.43447e-07 -4.95602e+00] (Cartesian), [-6.16023446e-07 -8.02110209e-07 -9.99991833e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.213592468927963,0.4250220561803389,0.4475485206220103,80.96380729904291,0.5550662405459561,0.3829013020511469,0.802599518074981,0.08929522879251817,0.9054900371970815,0.061655318169313376,0.4038138730327503,0.28372850942118544,0.10791396311143885,0.30104271350029776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.03486863e-07 -9.99999885e-01 4.34915620e-08] [-1.00000058e+00 -5.03486862e-07 -7.64115313e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.213592468927963,0.4250220561803389,0.4475485206220103,80.96380729904291,0.5550662405459561,0.3829013020511469,0.802599518074981,0.08929522879251817,0.9054900371970815,0.061655318169313376,0.4038138730327503,0.28372850942118544,0.10791396311143885,0.30104271350029776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038600015008665033 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.211,0.42506467,0.44764071,80.9704,0.44486168,0.88291081,0.69738893,0.089338042,0.90549916,0.93831816,0.40384071,0.7837182,0.39215728,0.30107647 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12110e+01 -9.68518e-07 4.45295e-03] (Cartesian), [-9.99997458e-01 -9.99997865e-01 -2.31454965e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.211025276087085,0.42505925477154655,0.4476379470872462,80.9703512166491,0.5551381188223747,0.6170915292200607,0.1973887237912939,0.9106596437301848,0.09450317922220841,0.9383179578302225,0.5961569745207851,0.7162841335026902,0.8921570815467889,0.6989212186117357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.19318781e-17 -1.89358749e-17] [ 0.00000000e+00 -1.00000000e+00 1.34930687e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.211025276087085,0.42505925477154655,0.4476379470872462,80.9703512166491,0.5551381188223747,0.6170915292200607,0.1973887237912939,0.9106596437301848,0.09450317922220841,0.9383179578302225,0.5961569745207851,0.7162841335026902,0.8921570815467889,0.6989212186117357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038605009063933456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2082,0.42509948,0.44773469,80.9776,0.44478101,0.88292073,0.69737607,0.089395076,0.90550849,0.93828836,0.40387997,0.78370595,0.39223701,0.30112358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94607e-01 1.08061e-07 -2.47792e+00] (Cartesian), [-2.06291030e-06 -2.01755031e-06 -4.99996335e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.208153875948785,0.4251008182911361,0.4477380583263597,80.97761112147083,0.44478103150069526,0.6170772335377637,0.8026239549275517,0.9106085891570508,0.09448946716432371,0.061711658348518536,0.5961236926165545,0.7162920140040243,0.10776301492621619,0.6988800892111453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.23987397e-16 -3.34084166e-17] [ 0.00000000e+00 -1.00000000e+00 -1.22879925e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.208153875948785,0.4251008182911361,0.4477380583263597,80.97761112147083,0.44478103150069526,0.6170772335377637,0.8026239549275517,0.9106085891570508,0.09448946716432371,0.061711658348518536,0.5961236926165545,0.7162920140040243,0.10776301492621619,0.6988800892111453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038610609480004116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2049,0.42515328,0.44784871,80.9857,0.44469063,0.8829319,0.69736163,0.089458833,0.90551884,0.93825478,0.40392398,0.7836923,0.39232604,0.30117648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19936e+01 -9.19737e-07 -4.95017e+00] (Cartesian), [-0.999997 -0.99999738 -0.99998792] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.204943557555795,0.4251472242631985,0.4478500831282939,80.98566248197446,0.5553091750017489,0.6170709086020012,0.19736143769500994,0.9105532457037806,0.09448396809969095,0.9382545846973385,0.596088101949602,0.7163105085186889,0.8923258507802732,0.6988355970874942 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.22450697e-16 7.74766591e-19] [ 0.00000000e+00 -1.00000000e+00 -1.31030212e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.204943557555795,0.4251472242631985,0.4478500831282939,80.98566248197446,0.5553091750017489,0.6170709086020012,0.19736143769500994,0.9105532457037806,0.09448396809969095,0.9382545846973385,0.596088101949602,0.7163105085186889,0.8923258507802732,0.6988355970874942 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038616889130836892 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2014,0.42519685,0.44797079,80.9946,0.44458938,0.88294449,0.69734543,0.089530038,0.90553031,0.93821691,0.40397325,0.78367712,0.39242542,0.30123584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.88192e-01 -5.65325e-08 -4.95560e+00] (Cartesian), [-2.51694180e-06 -2.54068096e-06 -9.99990763e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.201355575650558,0.4251990159903737,0.4479753971413274,80.99458856133708,0.5554106102583072,0.3829419611747251,0.8026545627851325,0.08953927570941356,0.9055277787132343,0.06178307606825288,0.4039824861590431,0.28367458721383376,0.1075745715317262,0.3012450806719573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.00374161e-17 -5.55858841e-18] [ 0.00000000e+00 -1.00000000e+00 -1.94363762e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.201355575650558,0.4251990159903737,0.4479753971413274,80.99458856133708,0.5554106102583072,0.3829419611747251,0.8026545627851325,0.08953927570941356,0.9055277787132343,0.06178307606825288,0.4039824861590431,0.28367458721383376,0.1075745715317262,0.3012450806719573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038623926736330227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1973,0.4252543,0.44811696,81.0045,0.44447599,0.88295866,0.69732723,0.08960948,0.90554301,0.93817425,0.40402837,0.78366021,0.39253624,0.30130238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19849e+01 8.56676e-07 -4.94866e+00] (Cartesian), [-0.99999754 -0.99999718 -0.99999964] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1973472996966,0.42525677634640263,0.4481155049146171,81.00448619834543,0.5555241860148875,0.6170439722145515,0.19732740563881687,0.9103908763435204,0.09445962704361754,0.9381744333124611,0.5959719913686121,0.7163424246493675,0.8925364212305485,0.6986979774088224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.06477767e-17 -4.06676711e-17] [ 0.00000000e+00 -1.00000000e+00 1.48434802e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1973472996966,0.42525677634640263,0.4481155049146171,81.00448619834543,0.5555241860148875,0.6170439722145515,0.19732740563881687,0.9103908763435204,0.09445962704361754,0.9381744333124611,0.5959719913686121,0.7163424246493675,0.8925364212305485,0.6986979774088224 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003863181222325594 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1929,0.4253232,0.44827525,81.0155,0.444349,0.88297461,0.69730678,0.089697987,0.90555707,0.9381262,0.40408992,0.78364138,0.39265973,0.30137684 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58669e-05 6.36573e-07 -2.12559e-05] (Cartesian), [-1.24960862e-06 -9.82172718e-07 -4.29119270e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.192871518207145,0.42532115062709197,0.4482720730160337,81.01546400186935,0.5556511339468584,0.3829734946552934,0.8026933516021875,0.08969369534790816,0.9055559565529592,0.061873936101410294,0.40408563114394513,0.283640267309756,0.10734040378646506,0.3013725509085994 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.92033778e-17 -7.22397284e-19] [ 0.00000000e+00 -1.00000000e+00 -1.46001851e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.192871518207145,0.42532115062709197,0.4482720730160337,81.01546400186935,0.5556511339468584,0.3829734946552934,0.8026933516021875,0.08969369534790816,0.9055559565529592,0.061873936101410294,0.40408563114394513,0.283640267309756,0.10734040378646506,0.3013725509085994 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003864064266422931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1879,0.42538814,0.44844877,81.0276,0.44420681,0.88299253,0.6972838,0.089796437,0.90557264,0.9380721,0.40415856,0.7836204,0.3927972,0.30146003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.93122e-01 8.11915e-07 -2.47762e+00] (Cartesian), [-1.32906051e-06 -9.87865444e-07 -5.00005565e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.187876404957866,0.4253928282284648,0.44844692283838616,81.02764732477587,0.4442069854032016,0.3829913743556974,0.19728397251413737,0.08979087200459634,0.905571485733156,0.9380722748913654,0.404152998862783,0.2836192418565,0.8927973666909222,0.3014544676872277 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.43379392e-07 1.00000025e+00 4.83222091e-08] [ 9.99999633e-01 -4.43379391e-07 -5.67091397e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.187876404957866,0.4253928282284648,0.44844692283838616,81.02764732477587,0.4442069854032016,0.3829913743556974,0.19728397251413737,0.08979087200459634,0.905571485733156,0.9380722748913654,0.404152998862783,0.2836192418565,0.8927973666909222,0.3014544676872277 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003865054298841461 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1823,0.42547598,0.44864652,81.0411,0.44404779,0.88301268,0.69725809,0.089905875,0.90558975,0.93801082,0.40423526,0.78359705,0.39295029,0.30155296 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11823e+01 6.77570e-07 9.34472e-03] (Cartesian), [-1.00000013e+00 -9.99999840e-01 -5.01687819e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.182300178760952,0.4254727523307909,0.4486425173416746,81.04106308543513,0.5559523488515407,0.38301269515495373,0.8027420528904026,0.08990085768420752,0.9055897655353338,0.06198931944135069,0.40423024786764694,0.28359707042798243,0.10704985547222268,0.30154793928968493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.36832998e-17 -1.96610314e-17] [ 0.00000000e+00 -1.00000000e+00 9.44459868e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.182300178760952,0.4254727523307909,0.4486425173416746,81.04106308543513,0.5559523488515407,0.38301269515495373,0.8027420528904026,0.08990085768420752,0.9055897655353338,0.06198931944135069,0.40423024786764694,0.28359707042798243,0.10704985547222268,0.30154793928968493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003866160587359509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1761,0.4255599,0.44885962,81.0561,0.4438697,0.88303526,0.69722913,0.090026988,0.90560877,0.93794215,0.40432023,0.78357095,0.39312015,0.30165608 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.92262e-01 -1.83299e-07 -2.47738e+00] (Cartesian), [-4.22193054e-07 -4.99272398e-07 -4.99998120e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.17608658632576,0.4255614900824845,0.4488603863223738,81.05605747830022,0.44386966642625625,0.6169642783488325,0.8027708358506129,0.9099748924947266,0.09439077100050164,0.06205780676218256,0.5956816544481334,0.7164285935020949,0.10687981541292174,0.6983458042617565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.91879554e-07 -9.99999957e-01 -1.73787468e-08] [-9.99999552e-01 2.91879554e-07 5.16020923e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.17608658632576,0.4255614900824845,0.4488603863223738,81.05605747830022,0.44386966642625625,0.6169642783488325,0.8027708358506129,0.9099748924947266,0.09439077100050164,0.06205780676218256,0.5956816544481334,0.7164285935020949,0.10687981541292174,0.6983458042617565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038673970966085604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1692,0.42566164,0.4491011,81.0728,0.44367046,0.88306053,0.69719654,0.090160821,0.90562983,0.93786502,0.40441428,0.78354173,0.39330863,0.30177038 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.91776e-01 5.87234e-07 -2.47726e+00] (Cartesian), [-1.59191646e-06 -1.34488190e-06 -4.99998441e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.169163216315587,0.42565999202848737,0.44910319277873145,81.07276775126664,0.44367058046050034,0.6169380048298063,0.8028035785523141,0.9098407380392028,0.09436870233871453,0.06213510296792158,0.5955872765118397,0.7164568007403962,0.10669149255212898,0.6982311815162705 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.16273595e-17 2.85600624e-17] [ 0.00000000e+00 1.00000000e+00 -5.82453587e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.169163216315587,0.42565999202848737,0.44910319277873145,81.07276775126664,0.44367058046050034,0.6169380048298063,0.8028035785523141,0.9098407380392028,0.09436870233871453,0.06213510296792158,0.5955872765118397,0.7164568007403962,0.10669149255212898,0.6982311815162705 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038687775630358583 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1615,0.42576715,0.44937508,81.0914,0.44344756,0.88308872,0.69715996,0.090308253,0.90565318,0.93777843,0.40451807,0.78350898,0.39351756,0.30189658 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.91234e-01 1.68124e-08 -2.47717e+00] (Cartesian), [-1.97826488e-06 -1.97118926e-06 -5.00007997e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.161454524807015,0.4257691658472227,0.44937353230164395,81.09143093302501,0.4434475658925522,0.38308674188961134,0.1971599591695812,0.09030025587489066,0.9056512011048174,0.9377784332904399,0.40451007043306464,0.283507008787669,0.893517560168618,0.3018885806541336 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.49657939e-16 1.34769856e-17] [ 0.00000000e+00 -1.00000000e+00 -1.62466846e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.161454524807015,0.4257691658472227,0.44937353230164395,81.09143093302501,0.4434475658925522,0.38308674188961134,0.1971599591695812,0.09030025587489066,0.9056512011048174,0.9377784332904399,0.40451007043306464,0.283507008787669,0.893517560168618,0.3018885806541336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038703174932205988 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1529,0.42588923,0.44967677,81.1123,0.44319829,0.88312013,0.6971189,0.090470203,0.90567905,0.93768122,0.40463229,0.78347225,0.39374883,0.3020355 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.90600e-01 -1.11966e-08 -2.47701e+00] (Cartesian), [-7.54192930e-07 -7.58907388e-07 -5.00007058e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.152877781936345,0.42588999302943753,0.4496742672094619,81.11229217292696,0.44319828426214736,0.38311937127088913,0.19711889832373988,0.09046314486185136,0.9056782928317253,0.9376812172669357,0.4046252325385109,0.2834714894098733,0.893748823867186,0.3020284372339388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.55280442e-17 2.33947633e-18] [0.00000000e+00 1.00000000e+00 1.62172641e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.152877781936345,0.42588999302943753,0.4496742672094619,81.11229217292696,0.44319828426214736,0.38311937127088913,0.19711889832373988,0.09046314486185136,0.9056782928317253,0.9376812172669357,0.4046252325385109,0.2834714894098733,0.893748823867186,0.3020284372339388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038720337762899616 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1433,0.42602281,0.45001032,81.1356,0.44291958,0.88315514,0.69707292,0.09064762,0.9057077,0.93757198,0.40475781,0.78343105,0.3940044,0.30218801 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11433e+01 4.79478e-07 1.58687e-02] (Cartesian), [-9.99997175e-01 -9.99996973e-01 -9.82492827e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.14334314930171,0.4260235067415703,0.4500085552370323,81.13559811072469,0.5570805215213415,0.6168477864311441,0.1970730205494837,0.9093513970100191,0.09429522914660482,0.9375720833480604,0.5952412118231853,0.7165718755913166,0.8940045051154403,0.6978110040707515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.28176731e-17 -2.78654759e-17] [ 0.00000000e+00 -1.00000000e+00 -1.09900328e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.14334314930171,0.4260235067415703,0.4500085552370323,81.13559811072469,0.5570805215213415,0.6168477864311441,0.1970730205494837,0.9093513970100191,0.09429522914660482,0.9375720833480604,0.5952412118231853,0.7165718755913166,0.8940045051154403,0.6978110040707515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038739450883630397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1328,0.42617311,0.45038086,81.1616,0.44260804,0.88319416,0.69702154,0.090841408,0.90573937,0.93744902,0.40489551,0.78338489,0.39428641,0.30235506 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.89148e-01 8.73190e-07 -2.47663e+00] (Cartesian), [-1.86186633e-06 -1.49377759e-06 -5.00005975e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.132753354501148,0.42617073914455594,0.4503798315530182,81.16159915952913,0.4426082282921435,0.6168041648446874,0.8029786460934772,0.9091526167473487,0.0942589550877595,0.06255116288300218,0.5950985115357308,0.7166134276464018,0.10571377353575562,0.6976389631316393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.61211798e-16 4.23180144e-17] [ 0.00000000e+00 -1.00000000e+00 -1.28722729e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.132753354501148,0.42617073914455594,0.4503798315530182,81.16159915952913,0.4426082282921435,0.6168041648446874,0.8029786460934772,0.9091526167473487,0.0942589550877595,0.06255116288300218,0.5950985115357308,0.7166134276464018,0.10571377353575562,0.6976389631316393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003876071252979848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.121,0.42632857,0.45079579,81.1905,0.44225991,0.88323766,0.69696435,0.091052376,0.90577432,0.93731028,0.40504644,0.78333324,0.39459705,0.30253755 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15093e+01 8.35755e-07 -2.45676e+00] (Cartesian), [-1.00000354 -1.00000318 -0.50001124] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.121003092893233,0.42633273264384075,0.4507918593846106,81.19054890321114,0.4422600864820203,0.3832342947722316,0.19696452205946394,0.09104113841612849,0.9057709584208131,0.9373104552055552,0.40503519834141,0.28332987740466065,0.8945972222058467,0.30252631389150597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.26685170e-17 -8.45806590e-19] [ 0.00000000e+00 1.00000000e+00 -1.80338525e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.121003092893233,0.42633273264384075,0.4507918593846106,81.19054890321114,0.4422600864820203,0.3832342947722316,0.19696452205946394,0.09104113841612849,0.9057709584208131,0.9373104552055552,0.40503519834141,0.28332987740466065,0.8945972222058467,0.30252631389150597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003878433587527176 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.108,0.42651242,0.45125135,81.2227,0.44187104,0.88328619,0.69690103,0.091281172,0.90581278,0.93715316,0.40521174,0.78327555,0.39493866,0.30273638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.87332e-01 -5.54388e-07 -2.47616e+00] (Cartesian), [-5.91304702e-07 -8.25338778e-07 -5.00007799e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.107978401632527,0.42651046759273475,0.45124875736017295,81.22268677756382,0.44187092550366436,0.3832854767285405,0.19690091424762066,0.09127337297487714,0.905812076427231,0.9371530465954269,0.4052039432141634,0.28327483685651367,0.8949385430431038,0.3027285834406295 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.10778982e-07 -1.00000063e+00 -8.57494634e-08] [-9.99999789e-01 6.10778982e-07 5.65863571e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.107978401632527,0.42651046759273475,0.45124875736017295,81.22268677756382,0.44187092550366436,0.3832854767285405,0.19690091424762066,0.09127337297487714,0.905812076427231,0.9371530465954269,0.4052039432141634,0.28327483685651367,0.8949385430431038,0.3027285834406295 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038810548395172223 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0936,0.42670549,0.45175597,81.2582,0.44143683,0.88334039,0.69683154,0.091528249,0.90585498,0.93697429,0.40539285,0.78321127,0.39531371,0.30295243 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.86291e-01 4.55219e-07 -2.47587e+00] (Cartesian), [-1.68737558e-06 -1.49504336e-06 -5.00007164e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.093555744375433,0.42670483616937327,0.4517551065574601,81.25821059954727,0.4414369259612432,0.6166580181912176,0.8031685538366617,0.9084645865893848,0.0941434296529684,0.06302580270533543,0.5945999897421341,0.7167871386099496,0.10468638483292805,0.6970404020452561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.66013907e-07 9.99999830e-01 -3.68288525e-08] [ 1.00000034e+00 3.66013907e-07 4.82078317e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.093555744375433,0.42670483616937327,0.4517551065574601,81.25821059954727,0.4414369259612432,0.6166580181912176,0.8031685538366617,0.9084645865893848,0.0941434296529684,0.06302580270533543,0.5945999897421341,0.7167871386099496,0.10468638483292805,0.6970404020452561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038839580396841274 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0776,0.42691558,0.45231819,81.2973,0.44095211,0.88340108,0.69675618,0.091793688,0.90590113,0.93676928,0.40559162,0.78313989,0.39572468,0.3031865 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10776e+01 -2.02547e-07 2.70194e-02] (Cartesian), [-1.00000268e+00 -1.00000277e+00 -2.47044341e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.077600911866318,0.42691656729108224,0.45231596847856725,81.29727212647866,0.5590478500075353,0.38339835564759617,0.8032437775321346,0.09179121708862281,0.905898406023175,0.06323067783928839,0.4055891541766423,0.28313716352061813,0.104275278768313,0.3031840256317566 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.93572163e-16 -3.85390160e-17] [ 0.00000000e+00 1.00000000e+00 1.36661428e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.077600911866318,0.42691656729108224,0.45231596847856725,81.29727212647866,0.5590478500075353,0.38339835564759617,0.8032437775321346,0.09179121708862281,0.905898406023175,0.06323067783928839,0.4055891541766423,0.28313716352061813,0.104275278768313,0.3031840256317566 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003887168356102736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.06,0.42714286,0.45293852,81.3398,0.44041111,0.88346934,0.69667605,0.092076939,0.90595129,0.93653158,0.40581083,0.783061,0.39617417,0.30343905 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.83872e-01 3.92521e-07 -2.47518e+00] (Cartesian), [-1.84092859e-06 -1.67475476e-06 -5.00006300e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.059961350800886,0.42714628854668785,0.4529375159467348,81.33984661217741,0.4404111927963884,0.3834675788568709,0.19667613360393463,0.09207063860592868,0.9059495314727959,0.9365316581421557,0.4058045328228186,0.2830592403398753,0.8961742487463557,0.30343275162506034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.86488879e-07 -1.00000027e+00 -5.18585716e-08] [-9.99999601e-01 4.86488879e-07 6.03781631e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.059961350800886,0.42714628854668785,0.4529375159467348,81.33984661217741,0.4404111927963884,0.3834675788568709,0.19667613360393463,0.09207063860592868,0.9059495314727959,0.9365316581421557,0.4058045328228186,0.2830592403398753,0.8961742487463557,0.30343275162506034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038907072460856945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0405,0.42739006,0.45362076,81.3858,0.43980665,0.88354667,0.69659366,0.092376718,0.90600571,0.93625218,0.4060545,0.78297429,0.39666454,0.30371039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.82490e-01 5.07404e-07 -2.47469e+00] (Cartesian), [-2.17005724e-06 -1.95499314e-06 -4.99989264e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.040468098197529,0.4273940560065384,0.45362657721546945,81.38582349749028,0.43980675611446796,0.38354461189566913,0.19659376308454066,0.09238745365714474,0.9060036440182133,0.9362522867219775,0.4060652385201393,0.2829722255285019,0.8966646515031795,0.3037211236600388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.84098285e-08 -1.00000002e+00 1.05953314e-09] [-1.00000008e+00 -3.84098285e-08 -7.76705041e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.040468098197529,0.4273940560065384,0.45362657721546945,81.38582349749028,0.43980675611446796,0.38354461189566913,0.19659376308454066,0.09238745365714474,0.9060036440182133,0.9362522867219775,0.4060652385201393,0.2829722255285019,0.8966646515031795,0.3037211236600388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038945951940651197 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0189,0.42765612,0.454392,81.4347,0.4391302,0.88363546,0.69651411,0.092689934,0.90606446,0.93591607,0.40633004,0.78287978,0.39719803,0.30399981 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17808e+01 7.24806e-07 -4.91230e+00] (Cartesian), [-0.99999505 -0.99999474 -0.99999699] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.018912407279126,0.42765950864949576,0.4543922681373751,81.43467805428546,0.560869954888022,0.6163696488455501,0.19651425952718654,0.9073130720909792,0.09394064983249972,0.9359162249863711,0.5936729671294891,0.7171253223489777,0.8971981798553763,0.6960031920283536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.17538906e-18 -5.25049349e-18] [ 0.00000000e+00 1.00000000e+00 8.62729432e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.018912407279126,0.42765950864949576,0.4543922681373751,81.43467805428546,0.560869954888022,0.6163696488455501,0.19651425952718654,0.9073130720909792,0.09394064983249972,0.9359162249863711,0.5936729671294891,0.7171253223489777,0.8971981798553763,0.6960031920283536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038988433639765806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995,0.42793997,0.45525239,81.4852,0.43836941,0.88373997,0.69644881,0.093010178,0.90612762,0.93549586,0.40665231,0.7827782,0.39777615,0.30430481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09949e+01 -3.24139e-07 3.94511e-02] (Cartesian), [-9.99995854e-01 -9.99995992e-01 -7.04789558e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995010382668708,0.427941403280003,0.45524757993120285,81.48521565703666,0.5616305218705657,0.38374404949292384,0.8035511250448459,0.09300313019083695,0.9061316947976279,0.06450406755046147,0.4066452605662343,0.2827822722416031,0.10222377859723064,0.304297763687271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.81262554e-16 2.74260271e-18] [0.00000000e+00 1.00000000e+00 1.86138642e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995010382668708,0.427941403280003,0.45524757993120285,81.48521565703666,0.5616305218705657,0.38374404949292384,0.8035511250448459,0.09300313019083695,0.9061316947976279,0.06450406755046147,0.4066452605662343,0.2827822722416031,0.10222377859723064,0.304297763687271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003903439778760303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9683,0.42823409,0.45621473,81.5345,0.43750189,0.88387009,0.69642728,0.093321963,0.9061951,0.93492772,0.40706054,0.78267208,0.39839992,0.30461772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77895e-01 -3.65942e-07 -2.47325e+00] (Cartesian), [-1.53594825e-06 -1.69176696e-06 -5.00000806e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.968263207000605,0.4282375840882899,0.4562156445763043,81.53453356659753,0.43750181238937125,0.6161282968858048,0.80357264603246,0.9066772304452078,0.0938032909938229,0.06507220252244389,0.5929386546950939,0.717326301978219,0.10160000434499782,0.6953814703223333 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.73254678e-07 1.00000059e+00 5.12008481e-08] [ 1.00000035e+00 -1.73254678e-07 1.18698312e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.968263207000605,0.4282375840882899,0.4562156445763043,81.53453356659753,0.43750181238937125,0.6161282968858048,0.80357264603246,0.9066772304452078,0.0938032909938229,0.06507220252244389,0.5929386546950939,0.717326301978219,0.10160000434499782,0.6953814703223333 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003908270581479277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9367,0.4285662,0.45736831,81.5716,0.43643874,0.88407458,0.69659832,0.093553078,0.90626526,0.93390454,0.4077768,0.78257308,0.39909147,0.30490443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16896e+01 -4.60159e-07 -4.90135e+00] (Cartesian), [-1.00000186 -1.00000206 -0.99998452] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.936717178883812,0.4285632396003808,0.4573717788521057,81.57156653722008,0.5635611634712154,0.6159234597108421,0.19659822084018244,0.9064624049050685,0.09373278208256064,0.933904440662054,0.592238680519388,0.7174249546802998,0.8990913753029176,0.695111048413676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.48730277e-16 2.08157236e-18] [ 0.00000000e+00 -1.00000000e+00 1.92488164e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.936717178883812,0.4285632396003808,0.4573717788521057,81.57156653722008,0.5635611634712154,0.6159234597108421,0.19659822084018244,0.9064624049050685,0.09373278208256064,0.933904440662054,0.592238680519388,0.7174249546802998,0.8990913753029176,0.695111048413676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038886376767487945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7516,0.44125526,0.45412776,79.9452,0.44210087,0.89147541,0.7231295,0.077147559,0.90975713,0.89813425,0.43029033,0.78192323,0.4130326,0.30434542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15572e+01 1.26670e-06 -4.91911e+00] (Cartesian), [-0.99999402 -0.99999348 -0.99999214] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.75164811125486,0.4412576258412334,0.45412809072871,79.94521257683891,0.5578993951698175,0.39148166347521296,0.776870768341958,0.07715542260640484,0.40976337904217797,0.6018660219158047,0.4302981963504551,0.281929486245615,0.08696766253930414,0.3043532864819858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.12794375e-17 -3.60366536e-17] [ 0.00000000e+00 -1.00000000e+00 -5.47903314e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.75164811125486,0.4412576258412334,0.45412809072871,79.94521257683891,0.5578993951698175,0.39148166347521296,0.776870768341958,0.07715542260640484,0.40976337904217797,0.6018660219158047,0.4302981963504551,0.281929486245615,0.08696766253930414,0.3043532864819858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038910350415320856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7251,0.44160894,0.45447595,79.965,0.44174898,0.89164819,0.72385456,0.076845227,0.90989752,0.89689839,0.43089074,0.78176779,0.4141942,0.30485514 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01802e-01 -6.97009e-07 -2.40382e+00] (Cartesian), [ 4.22490715e-08 -2.52078902e-07 -5.00007000e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.72509024797321,0.44160693546312074,0.4544736092478833,79.96499652082923,0.4417488328444712,0.6083517042446027,0.7761452904802748,0.923147772959392,0.5901023796048341,0.6031014628823181,0.5691022621887398,0.7182321009303936,0.08580565214563686,0.6951378600367808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.64999015e-09 1.00000030e+00 2.40015598e-08] [ 1.00000029e+00 -5.64999012e-09 2.25038949e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.72509024797321,0.44160693546312074,0.4544736092478833,79.96499652082923,0.4417488328444712,0.6083517042446027,0.7761452904802748,0.923147772959392,0.5901023796048341,0.6031014628823181,0.5691022621887398,0.7182321009303936,0.08580565214563686,0.6951378600367808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038930938438797367 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6983,0.44174308,0.45483862,79.9999,0.44120332,0.89178172,0.72457454,0.076673145,0.91004618,0.89564444,0.43148549,0.78161075,0.4153764,0.30542708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.00448e-01 6.70906e-07 -4.79969e+00] (Cartesian), [-3.43595873e-06 -3.15202979e-06 -9.99985896e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.698253351768964,0.44174245728009265,0.4548443815344108,79.99994658795619,0.5587968240677078,0.6082149907161267,0.22457467959354216,0.923340958888534,0.5899505219383525,0.39564457865878017,0.5685286182970231,0.7183859556859784,0.9153765440204883,0.6945870278951889 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.82370652e-17 7.47459392e-18] [0.00000000e+00 1.00000000e+00 7.47459392e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.698253351768964,0.44174245728009265,0.4548443815344108,79.99994658795619,0.5587968240677078,0.6082149907161267,0.22457467959354216,0.923340958888534,0.5899505219383525,0.39564457865878017,0.5685286182970231,0.7183859556859784,0.9153765440204883,0.6945870278951889 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038747468374866183 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6787,0.43714123,0.45755569,79.8993,0.43812304,0.89166473,0.72672313,0.077628598,0.91005377,0.89298435,0.43151634,0.78214768,0.41144659,0.30453073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.02714e-01 -5.61367e-07 -2.40964e+00] (Cartesian), [-4.06390777e-07 -6.46903927e-07 -5.00004055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.678688269820082,0.43713958856574914,0.4575542263295987,79.89932799131407,0.4381229198201724,0.6083347416228058,0.773276746101304,0.9223673474629221,0.5899457039248508,0.6070155263509633,0.5684796042373477,0.7178517939090452,0.08855329056667892,0.6954652137004742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.71761922e-17 -7.33790004e-18] [ 0.00000000e+00 -1.00000000e+00 -4.52643297e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.678688269820082,0.43713958856574914,0.4575542263295987,79.89932799131407,0.4381229198201724,0.6083347416228058,0.773276746101304,0.9223673474629221,0.5899457039248508,0.6070155263509633,0.5684796042373477,0.7178517939090452,0.08855329056667892,0.6954652137004742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038754195743398788 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648,0.43693651,0.45817994,79.9245,0.43739966,0.89174897,0.72752078,0.077474674,0.9101517,0.8916297,0.43197894,0.78205186,0.4124259,0.30509102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14500e+01 -5.95940e-07 -4.92509e+00] (Cartesian), [-1.00000394 -1.00000419 -0.99999925] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648002130928408,0.43693411517444364,0.45818003684547187,79.92446035484711,0.5626002160019855,0.39174490665775785,0.7724790872182935,0.07747542874908597,0.41014763160517265,0.6083701710644991,0.43197969581210804,0.28204779139568004,0.08757396702748843,0.3050917718052295 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.10119625e-17 8.45466713e-18] [ 0.00000000e+00 -1.00000000e+00 1.68173782e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648002130928408,0.43693411517444364,0.45818003684547187,79.92446035484711,0.5626002160019855,0.39174490665775785,0.7724790872182935,0.07747542874908597,0.41014763160517265,0.6083701710644991,0.43197969581210804,0.28204779139568004,0.08757396702748843,0.3050917718052295 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038844782744971596 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.552,0.4386467,0.46321077,80.0137,0.43650831,0.89096152,0.72612669,0.077681476,0.90832422,0.89222105,0.43125005,0.78238557,0.41168516,0.30473673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09492e+01 6.09909e-07 -2.52512e+00] (Cartesian), [-0.99999867 -0.9999984 -0.50000754] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.552001789289704,0.43864894513410424,0.46320752190556774,80.01365029388093,0.43650844654608967,0.6090399460665656,0.773873444534087,0.9223109875498756,0.5916772500391401,0.6077790857661167,0.5687424129799146,0.7176158926608089,0.08831497419238436,0.6952557338176464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.95163132e-18 1.68157057e-17] [ 0.00000000e+00 -1.00000000e+00 -1.09398699e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.552001789289704,0.43864894513410424,0.46320752190556774,80.01365029388093,0.43650844654608967,0.6090399460665656,0.773873444534087,0.9223109875498756,0.5916772500391401,0.6077790857661167,0.5687424129799146,0.7176158926608089,0.08831497419238436,0.6952557338176464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038848494178827992 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5209,0.43810891,0.46382914,80.0911,0.43559891,0.89093254,0.72639664,0.07758073,0.90855123,0.8914481,0.43130263,0.78224937,0.41262671,0.30527174 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.90544e-01 -1.19678e-06 -4.81541e+00] (Cartesian), [-7.22630480e-07 -1.24191423e-06 -9.99983616e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.52089250454949,0.43811387341242003,0.4638340694155394,80.09106564766793,0.564400833911729,0.6090664781991499,0.22639637583084757,0.9224356532529656,0.5914477895607708,0.3914478394240294,0.5687137514059832,0.7177496445031908,0.9126264537657751,0.6947446385823959 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.77411794e-17 5.03260288e-18] [ 0.00000000e+00 1.00000000e+00 -3.24444439e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.52089250454949,0.43811387341242003,0.4638340694155394,80.09106564766793,0.564400833911729,0.6090664781991499,0.22639637583084757,0.9224356532529656,0.5914477895607708,0.3914478394240294,0.5687137514059832,0.7177496445031908,0.9126264537657751,0.6947446385823959 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038865489599245445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4857,0.43812049,0.46438483,80.153,0.43561378,0.89095129,0.72662441,0.07714881,0.90871922,0.89069329,0.43144115,0.78208446,0.41362607,0.30579379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.92879e-01 -6.88654e-07 -2.40282e+00] (Cartesian), [ 1.31814362e-07 -1.67993336e-07 -5.00010672e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.485689204587729,0.4381182144521307,0.46438062840844,80.15298802240042,0.4356136350284019,0.6090486917975424,0.7733754378827433,0.9228405173465524,0.591280763376911,0.6093065556807278,0.568548178669346,0.7179155199302045,0.08637378447928411,0.6941955395245425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.00164242e-17 2.87010498e-17] [ 0.00000000e+00 -1.00000000e+00 9.45474203e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.485689204587729,0.4381182144521307,0.46438062840844,80.15298802240042,0.4356136350284019,0.6090486917975424,0.7733754378827433,0.9228405173465524,0.591280763376911,0.6093065556807278,0.568548178669346,0.7179155199302045,0.08637378447928411,0.6941955395245425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038902048878684896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4446,0.4389541,0.4648335,80.1896,0.43691589,0.89102849,0.72676215,0.076254578,0.90878605,0.89002626,0.43169204,0.78188753,0.41464793,0.30623681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04441e+01 8.39122e-07 -9.98073e-02] (Cartesian), [-9.99994372e-01 -9.99994006e-01 -4.87184595e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.444633547904996,0.43894928454012766,0.4648291712707763,80.18958281248202,0.5630842891288356,0.6089773237342033,0.2267623343976043,0.9237405503984322,0.5912197602537013,0.390026445469744,0.5683030902338859,0.7181182800449599,0.9146481093288275,0.6937583132966185 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.33068159e-16 9.72405037e-18] [ 0.00000000e+00 1.00000000e+00 -6.87369993e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.444633547904996,0.43894928454012766,0.4648291712707763,80.18958281248202,0.5630842891288356,0.6089773237342033,0.2267623343976043,0.9237405503984322,0.5912197602537013,0.390026445469744,0.5683030902338859,0.7181182800449599,0.9146481093288275,0.6937583132966185 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038937329575193186 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4128,0.43886371,0.46432276,80.2485,0.43812809,0.89093387,0.72669889,0.075410981,0.90895221,0.88932097,0.43192775,0.78160667,0.41843287,0.3077504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.88130e-01 2.91766e-07 -2.38610e+00] (Cartesian), [-3.78241353e-08 8.98686145e-08 -5.00004978e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.412793642550715,0.4388652316116089,0.4643205555956584,80.24846268817286,0.43812815820275375,0.6090661518139124,0.7733011724884227,0.92458404134876,0.5910478186397401,0.6106790984615584,0.5680672670698028,0.7183933575126245,0.08156719642143488,0.6922446236554591 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.00345507e-16 -3.57522256e-18] [ 0.00000000e+00 -1.00000000e+00 9.69571600e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.412793642550715,0.4388652316116089,0.4643205555956584,80.24846268817286,0.43812815820275375,0.6090661518139124,0.7733011724884227,0.92458404134876,0.5910478186397401,0.6106790984615584,0.5680672670698028,0.7183933575126245,0.08156719642143488,0.6922446236554591 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038971299989564692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3597,0.43983899,0.4654768,80.3436,0.4390587,0.89114781,0.72680958,0.074260175,0.90886648,0.88856909,0.43206397,0.78149163,0.41810082,0.30714203 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.84648e-01 3.55130e-08 -2.38020e+00] (Cartesian), [-2.70512790e-06 -2.68954039e-06 -4.99991225e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.359650138215745,0.4398409691339394,0.4654824176764596,80.3436092076443,0.4390587090616327,0.39114510879628384,0.22680958805672505,0.07426895022520053,0.4088637806509905,0.38856910056498556,0.43207274560688447,0.28148893182802515,0.9181008232013178,0.3071508099530931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.23579358e-17 -1.18450643e-17] [ 0.00000000e+00 -1.00000000e+00 1.85261648e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.359650138215745,0.4398409691339394,0.4654824176764596,80.3436092076443,0.4390587090616327,0.39114510879628384,0.22680958805672505,0.07426895022520053,0.4088637806509905,0.38856910056498556,0.43207274560688447,0.28148893182802515,0.9181008232013178,0.3071508099530931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00389740103124744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3796,0.43858145,0.45715635,80.1544,0.44000954,0.89045983,0.72456907,0.07595397,0.90903869,0.89211123,0.43312786,0.78241459,0.40630387,0.29620851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.85979e-01 2.63970e-07 -2.34097e+00] (Cartesian), [-1.59010552e-06 -1.47413364e-06 -5.00009936e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.379559176319916,0.4385842038965415,0.45715368434081594,80.15437320055345,0.44000959756118063,0.609538633238343,0.775430987148348,0.9240360931177691,0.5909597803588302,0.607888827033693,0.5668622034559587,0.717583880062844,0.09369618467941677,0.7037815492565296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.67883141e-07 -9.99999689e-01 6.08483112e-08] [-1.00000032e+00 -4.67883141e-07 -6.18489639e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.379559176319916,0.4385842038965415,0.45715368434081594,80.15437320055345,0.44000959756118063,0.609538633238343,0.775430987148348,0.9240360931177691,0.5909597803588302,0.607888827033693,0.5668622034559587,0.717583880062844,0.09369618467941677,0.7037815492565296 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003899632057904129 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3507,0.43806699,0.45569865,80.316,0.4406509,0.89022669,0.72413531,0.075444711,0.90924819,0.89204347,0.43336316,0.78216483,0.40579141,0.29501448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03504e+01 2.08944e-08 -6.98739e-02] (Cartesian), [-9.99989835e-01 -9.99989825e-01 -1.84488324e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.350739655364384,0.4380653407989014,0.45569610042752773,80.31597529212466,0.5593491008833773,0.3902368605797093,0.7758646960528925,0.07544286615234319,0.4092583564934824,0.6079565336837636,0.43336131885629503,0.28217499597004325,0.09420859714440495,0.29501263671581324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.83555306e-17 -6.92290938e-18] [ 0.00000000e+00 -1.00000000e+00 4.70119734e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.350739655364384,0.4380653407989014,0.45569610042752773,80.31597529212466,0.5593491008833773,0.3902368605797093,0.7758646960528925,0.07544286615234319,0.4092583564934824,0.6079565336837636,0.43336131885629503,0.28217499597004325,0.09420859714440495,0.29501263671581324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003895003176004491 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2939,0.43547149,0.45842684,80.5967,0.43571572,0.8903223,0.7253589,0.075902836,0.90931542,0.8894569,0.43351385,0.78210151,0.40690135,0.29591588 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02938e+01 9.11813e-07 -4.95081e-02] (Cartesian), [-1.00000019e+00 -9.99999778e-01 -5.06724694e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.293915333930556,0.4354672097025066,0.45842341559011623,80.59671473225788,0.5642844849038384,0.6096777155971158,0.22535910236491538,0.9240920966326436,0.5906845947349049,0.38945710048020826,0.5664810865259455,0.717898504232211,0.9069015549565101,0.7040790568984763 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.40728348e-17 -3.20339895e-18] [ 0.00000000e+00 1.00000000e+00 -5.47783665e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.293915333930556,0.4354672097025066,0.45842341559011623,80.59671473225788,0.5642844849038384,0.6096777155971158,0.22535910236491538,0.9240920966326436,0.5906845947349049,0.38945710048020826,0.5664810865259455,0.717898504232211,0.9069015549565101,0.7040790568984763 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039010008456597887 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.23,0.43701857,0.45814272,80.3705,0.43670662,0.8900663,0.72512123,0.076030403,0.90892292,0.88945432,0.43488481,0.78253936,0.40363024,0.29247449 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.76457e-01 -5.64408e-08 -2.31297e+00] (Cartesian), [-2.23259309e-06 -2.25784228e-06 -5.00001356e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.229951135826274,0.4370208191642842,0.45814401933421117,80.37051948807382,0.4367066121498071,0.3900640506381987,0.22512121566603732,0.07602904704401459,0.40892067917451813,0.3894543085251427,0.4348834544773039,0.2825371185865848,0.903630228178755,0.29247313195479796 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.54862217e-17 -2.86119057e-18] [ 0.00000000e+00 1.00000000e+00 -2.86119057e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.229951135826274,0.4370208191642842,0.45814401933421117,80.37051948807382,0.4367066121498071,0.3900640506381987,0.22512121566603732,0.07602904704401459,0.40892067917451813,0.3894543085251427,0.4348834544773039,0.2825371185865848,0.903630228178755,0.29247313195479796 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003902849501716412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1653,0.43773425,0.45890431,80.2319,0.43714059,0.89004381,0.7256808,0.075522177,0.90876468,0.8885205,0.43543914,0.78274242,0.40272235,0.2909781 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.54282e-01 5.39039e-07 -4.60349e+00] (Cartesian), [-2.56374499e-06 -2.32146274e-06 -9.99985303e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.165262220989701,0.4377337221512945,0.45890991704462974,80.23185848754231,0.5628595278440187,0.6099537437836402,0.22568092185780375,0.9244925200312424,0.5912328801701234,0.38852061693596585,0.564575559986707,0.7172551361771187,0.9027224738247025,0.7090365974918846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.08146118e-16 3.85777737e-18] [ 0.00000000e+00 -1.00000000e+00 3.85777737e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.165262220989701,0.4377337221512945,0.45890991704462974,80.23185848754231,0.5628595278440187,0.6099537437836402,0.22568092185780375,0.9244925200312424,0.5912328801701234,0.38852061693596585,0.564575559986707,0.7172551361771187,0.9027224738247025,0.7090365974918846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003904643313365959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1053,0.43796819,0.4589176,80.1008,0.43649239,0.88999866,0.72730075,0.075975223,0.90870486,0.88645508,0.43692899,0.78263485,0.40554213,0.29281313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77535e-01 -5.96922e-07 -2.28781e+00] (Cartesian), [-3.68394818e-07 -6.38139679e-07 -5.00000038e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.10529011712903,0.437971262621466,0.45891808214248125,80.1008099949655,0.4364922515012395,0.389998153122044,0.227300616215812,0.07597518449346707,0.40870435271954086,0.3864549428850016,0.4369289535713383,0.2826343472800199,0.90554199762539,0.29281308995400646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.64321692e-16 2.48458089e-17] [ 0.00000000e+00 1.00000000e+00 -2.90976669e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.10529011712903,0.437971262621466,0.45891808214248125,80.1008099949655,0.4364922515012395,0.389998153122044,0.227300616215812,0.07597518449346707,0.40870435271954086,0.3864549428850016,0.4369289535713383,0.2826343472800199,0.90554199762539,0.29281308995400646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039061262505996194 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0463,0.43776316,0.45893513,80.1138,0.43565943,0.88997219,0.72836401,0.076149467,0.90869958,0.88475839,0.43803645,0.78252363,0.40769462,0.29399474 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.75095e-01 3.68687e-08 -2.27457e+00] (Cartesian), [-2.48764613e-06 -2.47087963e-06 -4.99994531e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.046254819039964,0.4377651498151544,0.4589394999328502,80.11382433642096,0.4356594409403536,0.3899697058309761,0.22836402309543793,0.07615493628801695,0.40869709592667713,0.3847583965006429,0.43804192054324687,0.28252114653532767,0.9076946254239172,0.2940002129671879 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.04652586e-07 -1.00000053e+00 -8.93025897e-08] [-9.99999708e-01 6.04652586e-07 7.06257554e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.046254819039964,0.4377651498151544,0.4589394999328502,80.11382433642096,0.4356594409403536,0.3899697058309761,0.22836402309543793,0.07615493628801695,0.40869709592667713,0.3847583965006429,0.43804192054324687,0.28252114653532767,0.9076946254239172,0.2940002129671879 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039079563147863235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9884,0.43794802,0.45817148,80.1426,0.43579517,0.88985194,0.72862283,0.075996541,0.90871647,0.88421787,0.43882224,0.78258848,0.40665703,0.29239569 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03601e+01 -5.40809e-07 -2.34489e+00] (Cartesian), [-0.99999861 -0.99999886 -0.5000064 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.988434684758456,0.43794910650320346,0.4581679682508642,80.14257699999219,0.43579504900949884,0.3898531986912015,0.22862270818852035,0.07599014095274614,0.4087177337534076,0.38421774750667625,0.4388158356159224,0.2825897406754123,0.906656902589618,0.29238929170685024 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.19472401e-17 3.36234106e-18] [0.00000000e+00 1.00000000e+00 1.14027131e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.988434684758456,0.43794910650320346,0.4581679682508642,80.14257699999219,0.43579504900949884,0.3898531986912015,0.22862270818852035,0.07599014095274614,0.4087177337534076,0.38421774750667625,0.4388158356159224,0.2825897406754123,0.906656902589618,0.29238929170685024 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003909359463474911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9283,0.43807097,0.45748013,80.165,0.43596463,0.88971702,0.72894082,0.075754019,0.90874013,0.88361758,0.43953774,0.78265247,0.40571845,0.29082693 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06661e+01 -6.03314e-07 -4.56494e+00] (Cartesian), [-0.99998861 -0.99998888 -0.99998385] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928345460099838,0.43807195730448817,0.4574828191002261,80.16503386692797,0.5640352272804997,0.6102942374393256,0.22894068387265148,0.9242621333337029,0.5912711274613158,0.383617440035966,0.5604784175947117,0.7173587807999733,0.905718309234221,0.7091892233646764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.25539689e-16 -2.34481124e-17] [ 0.00000000e+00 -1.00000000e+00 -1.19501787e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928345460099838,0.43807195730448817,0.4574828191002261,80.16503386692797,0.5640352272804997,0.6102942374393256,0.22894068387265148,0.9242621333337029,0.5912711274613158,0.383617440035966,0.5604784175947117,0.7173587807999733,0.905718309234221,0.7091892233646764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039105392111638635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8664,0.43815373,0.45676234,80.19,0.43615653,0.88956848,0.72929129,0.075469438,0.90877311,0.88299888,0.44023243,0.78271319,0.40483244,0.28924495 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66061e-01 9.52781e-07 -2.22337e+00] (Cartesian), [-1.02470514e-06 -5.83913471e-07 -5.00001683e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.866384994069238,0.4381589091472013,0.45676185426537924,80.19000491158026,0.4361567496689245,0.6104307130558735,0.7707089339506519,0.9245288788354165,0.5912260861234402,0.6170013413217001,0.5597658900951916,0.7172860087010129,0.09516777644092529,0.7107533638687269 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.62176477e-17 -7.33551481e-18] [ 0.00000000e+00 1.00000000e+00 -8.86447868e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.866384994069238,0.4381589091472013,0.45676185426537924,80.19000491158026,0.4361567496689245,0.6104307130558735,0.7707089339506519,0.9245288788354165,0.5912260861234402,0.6170013413217001,0.5597658900951916,0.7172860087010129,0.09516777644092529,0.7107533638687269 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003911673501412531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8035,0.43814964,0.45599021,80.2038,0.43640139,0.88938316,0.72963172,0.07509333,0.90881493,0.8823769,0.44080833,0.78277782,0.40393492,0.28760193 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12401e-05 -2.32581e-07 -4.25512e-06] (Cartesian), [-1.02233482e-06 -1.13062818e-06 -9.46082340e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.803474417898798,0.43814956893713397,0.45599026000106724,80.20376266243207,0.5635985591833139,0.38938208187283174,0.7703682270071837,0.0750923842198572,0.40881385108370916,0.6176230416861381,0.44080738279808385,0.2827767399838541,0.09606502160876168,0.2876009843042102 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.52123039e-16 -3.53112840e-17] [ 0.00000000e+00 1.00000000e+00 -6.15020804e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.803474417898798,0.43814956893713397,0.45599026000106724,80.20376266243207,0.5635985591833139,0.38938208187283174,0.7703682270071837,0.0750923842198572,0.40881385108370916,0.6176230416861381,0.44080738279808385,0.2827767399838541,0.09606502160876168,0.2876009843042102 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003912584164786042 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7382,0.43826374,0.45500195,80.2446,0.43671065,0.88920026,0.73002319,0.074741405,0.90890409,0.88180624,0.44153307,0.78282708,0.40301189,0.28581236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.19184e-01 6.77294e-07 -4.37212e+00] (Cartesian), [-1.03234600e-06 -7.14953643e-07 -9.99985286e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.738192014176743,0.438260591614343,0.45500636949917433,80.24456896216772,0.5632895086071212,0.6107988638670523,0.23002334809824984,0.9252733088334875,0.5910950373630055,0.38180640128542814,0.5584816472158287,0.7171720511584267,0.9030120491461973,0.7142023585012982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.60397195e-17 2.85327623e-17] [ 0.00000000e+00 1.00000000e+00 1.08364871e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.738192014176743,0.438260591614343,0.45500636949917433,80.24456896216772,0.5632895086071212,0.6107988638670523,0.23002334809824984,0.9252733088334875,0.5910950373630055,0.38180640128542814,0.5584816472158287,0.7171720511584267,0.9030120491461973,0.7142023585012982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003913400707832937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6715,0.43839115,0.45386962,80.2945,0.43709632,0.88900089,0.73043392,0.074341121,0.9090101,0.88125354,0.44229471,0.78286828,0.40205695,0.28389381 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.11523e-01 6.56000e-07 -4.33154e+00] (Cartesian), [-1.04893913e-06 -7.39496965e-07 -9.99993547e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.671492679422833,0.43839019955803,0.4538717444495651,80.29453618463924,0.5629038373299318,0.6109982171030275,0.23043407123533732,0.9256653321157295,0.5909890054335223,0.3812536922837169,0.5577117474797733,0.7171308276072166,0.9020571079251571,0.7161126464333312 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.54193662e-16 2.95877158e-17] [ 0.00000000e+00 1.00000000e+00 -4.35423795e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.671492679422833,0.43839019955803,0.4538717444495651,80.29453618463924,0.5629038373299318,0.6109982171030275,0.23043407123533732,0.9256653321157295,0.5909890054335223,0.3812536922837169,0.5577117474797733,0.7171308276072166,0.9020571079251571,0.7161126464333312 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914159912913037 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6041,0.43848981,0.45256713,80.3485,0.43757837,0.8887688,0.73083163,0.073856787,0.90914129,0.88074297,0.44302132,0.78290409,0.40100231,0.28178133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51799e-01 -9.34604e-07 -2.14458e+00] (Cartesian), [-1.87601560e-06 -2.31987274e-06 -4.99995217e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.604062539027002,0.43848974493651555,0.45257110364492936,80.34849852234402,0.4375781449488738,0.611229104798015,0.7691681482147803,0.9261479963649046,0.590856615716993,0.6192568104048608,0.5569834623060679,0.7170938077671627,0.09899746910135618,0.7182234551673092 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.20116695e-17 3.46929145e-17] [ 0.00000000e+00 1.00000000e+00 -6.94044892e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.604062539027002,0.43848974493651555,0.45257110364492936,80.34849852234402,0.4375781449488738,0.611229104798015,0.7691681482147803,0.9261479963649046,0.590856615716993,0.6192568104048608,0.5569834623060679,0.7170938077671627,0.09899746910135618,0.7182234551673092 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914683479046872 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5333,0.43878825,0.45132326,80.3702,0.43807112,0.88857489,0.73155121,0.07343841,0.90923915,0.88000311,0.44394102,0.78295692,0.40057807,0.28014107 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.11491 -2.09155 -2.14884] (Cartesian), [-6.98579738e-06 -9.99996320e-01 -4.99992668e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.533291163991096,0.43879333448509356,0.45132614548010613,80.37020352244122,0.4380764565315868,0.611423453760386,0.7684541207692183,0.9265689216107775,0.5907592003250806,0.6200022186270105,0.5560663090920066,0.717041426712316,0.09942726700285875,0.7198662607506008 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.77899380e-16 5.55408096e-17] [ 0.00000000e+00 -1.00000000e+00 1.22772864e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.533291163991096,0.43879333448509356,0.45132614548010613,80.37020352244122,0.4380764565315868,0.611423453760386,0.7684541207692183,0.9265689216107775,0.5907592003250806,0.6200022186270105,0.5560663090920066,0.717041426712316,0.09942726700285875,0.7198662607506008 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003915486855502436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4642,0.43883265,0.44965237,80.4541,0.43871716,0.88827332,0.73188179,0.072790273,0.90944314,0.87960557,0.44463626,0.78296237,0.39927609,0.27756817 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.46409e+00 1.59579e-06 -4.16159e-02] (Cartesian), [-9.99993979e-01 -9.99993211e-01 -1.81973127e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464240831835703,0.43882756515733695,0.4496501649733817,80.4541066755514,0.561283226327268,0.6117330807152086,0.2318821705910027,0.9272079072549455,0.5905632681423834,0.37960595522412255,0.5553619172317408,0.7170440302483396,0.8992764763208301,0.7224300130818637 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.68371886e-16 6.89576749e-17] [ 0.00000000e+00 -1.00000000e+00 1.59555918e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464240831835703,0.43882756515733695,0.4496501649733817,80.4541066755514,0.561283226327268,0.6117330807152086,0.2318821705910027,0.9272079072549455,0.5905632681423834,0.37960595522412255,0.5553619172317408,0.7170440302483396,0.8992764763208301,0.7224300130818637 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003916296504116573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3938,0.4389278,0.44784858,80.5355,0.43942055,0.88796449,0.73231498,0.072112256,0.90966601,0.87915836,0.44541329,0.78295576,0.39813976,0.27500276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.39373e+00 9.23641e-07 -3.14871e-02] (Cartesian), [-9.99992594e-01 -9.99992146e-01 -7.95416464e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.393848945597613,0.4389236329988191,0.4478423239998167,80.53550987843522,0.5605796781099399,0.6120431446345485,0.23231520165633304,0.9278797900670175,0.590341624382424,0.3791585852938929,0.5545787517412548,0.7170518750899291,0.8981399861389506,0.7249892901712114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.03701863e-16 1.60827257e-17] [ 0.00000000e+00 -1.00000000e+00 -1.32309443e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.393848945597613,0.4389236329988191,0.4478423239998167,80.53550987843522,0.5605796781099399,0.6120431446345485,0.23231520165633304,0.9278797900670175,0.590341624382424,0.3791585852938929,0.5545787517412548,0.7170518750899291,0.8981399861389506,0.7249892901712114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00391716317921379 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3223,0.43905474,0.44589854,80.6146,0.44017254,0.88764572,0.73284821,0.071409068,0.90990283,0.87864868,0.4462827,0.78293595,0.39718466,0.27247144 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34238e-01 1.82065e-06 -2.05135e+00] (Cartesian), [-2.22060929e-06 -1.33097577e-06 -4.99998367e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.322269328255924,0.43905979867307393,0.4459011626840694,80.61463934917651,0.44017298477851685,0.6123525021096006,0.7671522396422891,0.9285925652124509,0.5900953922124554,0.621351760550487,0.5537189314002535,0.7170622761774175,0.1028157819506267,0.727530191503611 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.15229143e-16 1.39621943e-17] [0.00000000e+00 1.00000000e+00 1.44751532e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.322269328255924,0.43905979867307393,0.4459011626840694,80.61463934917651,0.44017298477851685,0.6123525021096006,0.7671522396422891,0.9285925652124509,0.5900953922124554,0.621351760550487,0.5537189314002535,0.7170622761774175,0.1028157819506267,0.727530191503611 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003918170352701197 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2499,0.43920475,0.44379939,80.6952,0.44097651,0.88731001,0.73344948,0.070672158,0.9101578,0.87809435,0.44723962,0.78289836,0.39635467,0.26992577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.29435e-01 3.14265e-07 -2.02595e+00] (Cartesian), [-5.37689935e-07 -3.82978875e-07 -5.00004019e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249888176561987,0.43920590011731164,0.44379831427132305,80.69519330548607,0.44097658291244535,0.6126895248126041,0.7665506010052086,0.9293238228087202,0.5898417422163649,0.6219057290652348,0.5527563564998281,0.7171011840264905,0.10364540847596113,0.7300702110227737 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.70049930e-17 -1.55753013e-17] [ 0.00000000e+00 1.00000000e+00 1.96221338e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249888176561987,0.43920590011731164,0.44379831427132305,80.69519330548607,0.44097658291244535,0.6126895248126041,0.7665506010052086,0.9293238228087202,0.5898417422163649,0.6219057290652348,0.5527563564998281,0.7171011840264905,0.10364540847596113,0.7300702110227737 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003919397832170863 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1768,0.43937974,0.44151556,80.7736,0.44183787,0.88696008,0.73413294,0.069916278,0.9104264,0.87748405,0.44831719,0.78284404,0.39568381,0.26739803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.49237e-01 9.24722e-07 -3.99933e+00] (Cartesian), [-9.76624338e-07 -5.17942189e-07 -9.99986618e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176792361171486,0.43937813496450134,0.44152005300680475,80.77357875399218,0.5581623641533737,0.6130391696483612,0.2341331683306449,0.9300971048194848,0.5895728485179339,0.3774842767112679,0.5516961937575493,0.7171552173614775,0.8956840356897956,0.7326153541388467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.78206977e-17 7.31029538e-18] [0.00000000e+00 1.00000000e+00 7.22750631e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176792361171486,0.43937813496450134,0.44152005300680475,80.77357875399218,0.5581623641533737,0.6130391696483612,0.2341331683306449,0.9300971048194848,0.5895728485179339,0.3774842767112679,0.5516961937575493,0.7171552173614775,0.8956840356897956,0.7326153541388467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039209817613258015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1032,0.43960366,0.43902144,80.8462,0.44277787,0.88659706,0.73491133,0.069153473,0.91070704,0.87681358,0.44956173,0.78277267,0.39520103,0.26490086 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19859e-01 4.67722e-07 -1.97248e+00] (Cartesian), [-1.23738839e-06 -1.00363316e-06 -4.99997713e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.10317931856233,0.4396057524068444,0.4390232158641397,80.84618967513863,0.44277798662141965,0.6134018156455379,0.7650887821212784,0.9308488136830855,0.5892918354150678,0.6231865377758992,0.5504405585588488,0.7172262107155918,0.10479908826635244,0.7351014217624012 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.59719402e-18 -2.10753681e-17] [ 0.00000000e+00 1.00000000e+00 1.20664878e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.10317931856233,0.4396057524068444,0.4390232158641397,80.84618967513863,0.44277798662141965,0.6134018156455379,0.7650887821212784,0.9308488136830855,0.5892918354150678,0.6231865377758992,0.5504405585588488,0.7172262107155918,0.10479908826635244,0.7351014217624012 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003923181400349035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0294,0.43994064,0.43621946,80.9094,0.44384405,0.88622102,0.7358012,0.068390868,0.91100158,0.8760811,0.45105219,0.78267978,0.39494615,0.26242804 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.34454e+00 1.27011e-06 -1.92544e+00] (Cartesian), [-0.99999828 -0.99999764 -0.50000804] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029412453683667,0.43994291365566773,0.4362153287757072,80.90936746628707,0.44384436715314146,0.6137810108589745,0.7641991161994623,0.9316010960445671,0.5890004551122525,0.6239192222149972,0.5489397751231953,0.7173222588521084,0.10505416850845757,0.7375639246494807 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.51454128e-17 1.49115700e-17] [ 0.00000000e+00 -1.00000000e+00 1.31621277e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029412453683667,0.43994291365566773,0.4362153287757072,80.90936746628707,0.44384436715314146,0.6137810108589745,0.7641991161994623,0.9316010960445671,0.5890004551122525,0.6239192222149972,0.5489397751231953,0.7173222588521084,0.10505416850845757,0.7375639246494807 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003926598230359924 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9562,0.44051048,0.43288448,80.9592,0.44515206,0.88583224,0.73683838,0.067620481,0.91131758,0.87527641,0.45296479,0.78254752,0.39501291,0.2599444 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.95614e+00 -1.58467e-06 2.78166e-02] (Cartesian), [-9.99994667e-01 -9.99995471e-01 -2.59421538e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.95622578039727,0.44051284463404433,0.4328816909284162,80.95917644765048,0.5548475401593702,0.6141726925823872,0.23683797903948928,0.9323769246218798,0.5886873465384639,0.3752760095064756,0.5470326206537006,0.7174574080785632,0.8950125048559134,0.7400530072888114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.26964980e-16 2.30922764e-17] [ 0.00000000e+00 -1.00000000e+00 9.80838534e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.95622578039727,0.44051284463404433,0.4328816909284162,80.95917644765048,0.5548475401593702,0.6141726925823872,0.23683797903948928,0.9323769246218798,0.5886873465384639,0.3752760095064756,0.5470326206537006,0.7174574080785632,0.8950125048559134,0.7400530072888114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003933701534305622 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8863,0.44181493,0.42815345,80.9928,0.44720123,0.88543856,0.7381838,0.066721795,0.9116881,0.87431087,0.4560199,0.7822772,0.39582611,0.25726875 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.05872e-01 1.58201e-06 -1.87762e+00] (Cartesian), [-1.48182403e-06 -6.75936917e-07 -5.00009603e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886275461065592,0.44181986337789647,0.42815074589441376,80.99281416652946,0.44720163543071023,0.6145603586658974,0.7618166046777363,0.9332686025995911,0.5883108248526723,0.6256895367017943,0.5439705011668243,0.7177217169133059,0.1041742959716864,0.7427216432833847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.18601091e-18 2.11061447e-18] [ 0.00000000e+00 -1.00000000e+00 -8.80654819e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886275461065592,0.44181986337789647,0.42815074589441376,80.99281416652946,0.44720163543071023,0.6145603586658974,0.7618166046777363,0.9332686025995911,0.5883108248526723,0.6256895367017943,0.5439705011668243,0.7177217169133059,0.1041742959716864,0.7427216432833847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004144055222669359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9591,0.4770122,0.37460236,79.6832,0.49006873,0.88489952,0.74589258,0.058622945,0.91455129,0.86945153,0.5220669,0.77639716,0.41486387,0.23702349 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09898e-01 -4.64240e-08 -1.64918e+00] (Cartesian), [-2.46783205e-06 -2.48955789e-06 -4.99993962e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959058157479092,0.477016843401514,0.37460639091135756,79.68323874490208,0.49006871835633947,0.3848970381737433,0.24589257410537532,0.05862898360700264,0.4145488099566086,0.36945151901242085,0.5220729422527028,0.27639468360249975,0.9148638614011754,0.2370295251739507 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.12956111e-16 -1.11665982e-17] [ 0.00000000e+00 -1.00000000e+00 3.04667652e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959058157479092,0.477016843401514,0.37460639091135756,79.68323874490208,0.49006871835633947,0.3848970381737433,0.24589257410537532,0.05862898360700264,0.4145488099566086,0.36945151901242085,0.5220729422527028,0.27639468360249975,0.9148638614011754,0.2370295251739507 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004119804761995508 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9032,0.4777945,0.99639455,158.6405,0.26073889,0.79969232,0.49517547,0.93397584,0.30712207,0.62138662,0.47179135,0.73495935,0.16280648,0.76232168 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22582 -1.06348 -0.00243239] (Cartesian), [ 2.49730435e-07 -5.00004280e-01 -1.24887879e-05] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.903181514619185,0.4777934109612547,0.3699878960799423,78.77236343092557,0.5107366222121583,0.3842815006894762,0.754822269365502,0.06601167185784229,0.41466726093936734,0.628611113874669,0.5281961605540109,0.2773603155708799,0.0871912505721474,0.23766583193285928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.80440278e-17 -2.05773493e-17] [ 0.00000000e+00 -1.00000000e+00 2.58305386e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.903181514619185,0.4777934109612547,0.3699878960799423,78.77236343092557,0.5107366222121583,0.3842815006894762,0.754822269365502,0.06601167185784229,0.41466726093936734,0.628611113874669,0.5281961605540109,0.2773603155708799,0.0871912505721474,0.23766583193285928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00401865949332957 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9575,0.49907898,0.95605917,159.9181,0.28031655,0.73282701,0.48686284,0.86274812,0.24188056,0.64051351,0.40650568,0.74098996,0.14764675,0.77465249 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.62997 1.11762 -1.58626] (Cartesian), [-5.00002308e-01 -3.83220406e-06 -5.00006158e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459630750316,0.49908052154759897,0.3437765754005144,72.72862930247408,0.9696826839339092,0.6200758223533953,0.2631363997029084,0.8627419575435364,0.5853718121135856,0.10948573003918761,0.40649952474079765,0.21633439423852963,0.10235249190846522,0.7746463329473463 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.62198776e-17 -2.94059433e-18] [ 0.00000000e+00 1.00000000e+00 -3.84427510e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459630750316,0.49908052154759897,0.3437765754005144,72.72862930247408,0.9696826839339092,0.6200758223533953,0.2631363997029084,0.8627419575435364,0.5853718121135856,0.10948573003918761,0.40649952474079765,0.21633439423852963,0.10235249190846522,0.7746463329473463 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004025154568109964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8246,0.50260635,0.95819641,159.8826,0.28325199,0.73015867,0.48723328,0.85985482,0.23972964,0.64124678,0.40412994,0.73983061,0.14760719,0.77399793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61293 1.10883 -0.270004] (Cartesian), [-9.99997578e-01 -4.99994470e-01 -5.86819769e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824626259973837,0.5026039970378812,0.3444808721647102,73.07904450476585,0.5332535472573492,0.6203078351741842,0.23723483510442567,0.859848947228008,0.5856036812196244,0.39124833609090126,0.40412406680948676,0.71583665202429,0.8976087402625474,0.7739920656868013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.71820493e-16 -2.89226541e-17] [ 0.00000000e+00 -1.00000000e+00 -1.16707849e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824626259973837,0.5026039970378812,0.3444808721647102,73.07904450476585,0.5332535472573492,0.6203078351741842,0.23723483510442567,0.859848947228008,0.5856036812196244,0.39124833609090126,0.40412406680948676,0.71583665202429,0.8976087402625474,0.7739920656868013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00403205591036886 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6896,0.5063179,0.96038943,159.8398,0.28585779,0.72758076,0.48767595,0.85707072,0.23753625,0.64193561,0.40171742,0.7386403,0.14763272,0.77333137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25786 1.09992 -3.15468] (Cartesian), [-0.99999163 -0.49999437 -0.99995973] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.68963287491038,0.5063164583200586,0.3453262237722874,73.43416455869101,0.5358564150691649,0.6205170429901559,0.23767457626209149,0.8571109869851812,0.5858258270249486,0.3919342430377026,0.40175768546134294,0.7153159250309158,0.8976313441093398,0.7733716374092998 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.74393983e-17 -2.69308445e-17] [ 0.00000000e+00 1.00000000e+00 -5.25516176e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.68963287491038,0.5063164583200586,0.3453262237722874,73.43416455869101,0.5358564150691649,0.6205170429901559,0.23767457626209149,0.8571109869851812,0.5858258270249486,0.3919342430377026,0.40175768546134294,0.7153159250309158,0.8976313441093398,0.7733716374092998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004039147353890504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5542,0.51005354,0.9625681,159.7931,0.28816301,0.72513351,0.48817768,0.85442383,0.23537688,0.64257256,0.39935185,0.73743374,0.14770726,0.77265937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.13742 1.09077 -3.09862] (Cartesian), [-0.99999046 -0.49999473 -0.99996672] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239779087624,0.5100531905697329,0.3462513325456328,73.7858846976628,0.5381608689926827,0.6207170861136135,0.2381755414140956,0.8544571125855651,0.586032437830539,0.39257041837059403,0.399385131780571,0.7147817785507882,0.8977051192954526,0.7726926480061409 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.24694481e-16 6.90461637e-18] [ 0.00000000e+00 1.00000000e+00 -3.23014546e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239779087624,0.5100531905697329,0.3462513325456328,73.7858846976628,0.5381608689926827,0.6207170861136135,0.2381755414140956,0.8544571125855651,0.586032437830539,0.39257041837059403,0.399385131780571,0.7147817785507882,0.8977051192954526,0.7726926480061409 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004045116163444257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4204,0.5136098,0.96469289,159.7471,0.29019337,0.72286754,0.48872088,0.85195072,0.23333799,0.64315192,0.39712882,0.73622644,0.14780747,0.77198531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66531 -1.0812 -1.62549] (Cartesian), [-0.49999925 -0.99999862 -0.49998343] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.420402372449605,0.5136103101124216,0.34717811901516377,74.12713775134137,0.9598069428628819,0.6209178846368375,0.26127943192884345,0.8519672916047127,0.5862102361358636,0.10684839194788481,0.39714539079765565,0.2142422004436817,0.10219284707194205,0.7720018786690177 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.85305885e-17 -2.00015565e-17] [ 0.00000000e+00 -1.00000000e+00 -1.43677728e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.420402372449605,0.5136103101124216,0.34717811901516377,74.12713775134137,0.9598069428628819,0.6209178846368375,0.26127943192884345,0.8519672916047127,0.5862102361358636,0.10684839194788481,0.39714539079765565,0.2142422004436817,0.10219284707194205,0.7720018786690177 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044882700547604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2894,0.51684078,0.96674066,159.7053,0.29198406,0.72080492,0.48929126,0.8496618,0.23147065,0.64367462,0.39510645,0.73502538,0.14791176,0.77130722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90276 1.07108 -2.99009] (Cartesian), [-0.99999502 -0.49999052 -0.99998202] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448416674583,0.5168355273557491,0.3480442232263536,74.45480630672809,0.5419863147233555,0.6211503571157679,0.23929350894608775,0.8496797775034932,0.5863714301773981,0.39367687214938074,0.3951244291182112,0.7137253919652466,0.8979140086307489,0.771325198218686 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.00387339e-16 7.21660093e-18] [0.00000000e+00 1.00000000e+00 4.15732630e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448416674583,0.5168355273557491,0.3480442232263536,74.45480630672809,0.5419863147233555,0.6211503571157679,0.23929350894608775,0.8496797775034932,0.5863714301773981,0.39367687214938074,0.3951244291182112,0.7137253919652466,0.8979140086307489,0.771325198218686 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044283353944607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.162,0.51963979,0.96870865,159.6697,0.29357477,0.71893937,0.48987967,0.84754186,0.22978651,0.64414767,0.39330075,0.73383101,0.14800321,0.77062246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.37526 1.06033 -1.44027] (Cartesian), [-5.00000339e-01 -3.64678858e-06 -5.00001896e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982145230569,0.5196468193769962,0.3488121103996902,74.76898846917702,0.956423571290508,0.6213955221740164,0.26011867494786356,0.8475399638241872,0.5864837699621781,0.10585067977668194,0.393298853428226,0.21320654954944773,0.10199513643402983,0.7706205674420845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.45249433e-07 9.99999349e-01 -8.21697200e-08] [ 9.99999630e-01 2.45249433e-07 -1.13875895e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982145230569,0.5196468193769962,0.3488121103996902,74.76898846917702,0.956423571290508,0.6213955221740164,0.26011867494786356,0.8475399638241872,0.5864837699621781,0.10585067977668194,0.393298853428226,0.21320654954944773,0.10199513643402983,0.7706205674420845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004043298003201177 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.038,0.52203284,0.97061458,159.6412,0.29500372,0.71724158,0.49048342,0.84555555,0.22826264,0.64458164,0.39169076,0.73263786,0.14807052,0.76992786 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.66303 -1.04902 -2.78296] (Cartesian), [ 1.32238666e-06 -4.99999897e-01 -9.99993152e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.037990802811663,0.5220296798211901,0.34946747273031975,75.07258607867757,0.5450031091404218,0.6216867414475922,0.24048280737137295,0.8455624018684735,0.5865725940971236,0.39458103216337076,0.39169760311688107,0.7127107139804805,0.8980699058316686,0.7699347074003999 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.77686315e-17 2.05229477e-17] [0.00000000e+00 1.00000000e+00 7.62871285e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.037990802811663,0.5220296798211901,0.34946747273031975,75.07258607867757,0.5450031091404218,0.6216867414475922,0.24048280737137295,0.8455624018684735,0.5865725940971236,0.39458103216337076,0.39169760311688107,0.7127107139804805,0.8980699058316686,0.7699347074003999 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004041911687162832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9172,0.52399838,0.97246501,159.6199,0.29630066,0.71567331,0.49110342,0.84365951,0.22685664,0.64498869,0.39023579,0.73143839,0.14810491,0.76922107 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.2977 1.03715 -1.39408] (Cartesian), [-4.99999850e-01 -4.79534644e-06 -5.00015453e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9171832505832676,0.5240046745193614,0.35000678994427986,75.3699853704926,0.9536968701481001,0.6220114773427798,0.25889410279537906,0.843644061258058,0.5866185219131792,0.10500883774869307,0.3902203401707949,0.21221499469101324,0.1018926186654365,0.7692056212545353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.38160206e-17 -2.55419450e-17] [ 0.00000000e+00 -1.00000000e+00 -1.94209214e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9171832505832676,0.5240046745193614,0.35000678994427986,75.3699853704926,0.9536968701481001,0.6220114773427798,0.25889410279537906,0.843644061258058,0.5866185219131792,0.10500883774869307,0.3902203401707949,0.21221499469101324,0.1018926186654365,0.7692056212545353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040400993539867714 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7992,0.52560519,0.97431788,159.6063,0.29748818,0.71419358,0.49174149,0.84180657,0.22551666,0.64538173,0.38888708,0.7302259,0.14809685,0.76850169 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.46987 1.02483 -2.78221] (Cartesian), [-0.99999435 -0.49998829 -0.99998139] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.799246751335434,0.5255982405336724,0.3504270597831651,75.66638453316574,0.5474912097777478,0.6223956857741586,0.24174451372772948,0.8418251831500096,0.5866382529541605,0.3953847553697363,0.3889056931029047,0.7117328892453072,0.8980998774465453,0.7685203001614624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.23234788e-17 -3.37046999e-20] [ 0.00000000e+00 1.00000000e+00 2.12971478e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.799246751335434,0.5255982405336724,0.3504270597831651,75.66638453316574,0.5474912097777478,0.6223956857741586,0.24174451372772948,0.8418251831500096,0.5866382529541605,0.3953847553697363,0.3889056931029047,0.7117328892453072,0.8980998774465453,0.7685203001614624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004037832199385495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684,0.52682197,0.97617126,159.6008,0.29858109,0.71277312,0.49240022,0.83996083,0.22420363,0.6457733,0.3876087,0.72899684,0.14803564,0.76777234 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.06501 -1.01202 -1.41757] (Cartesian), [-0.50000118 -0.99999664 -0.49998683] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.68400191760772,0.5268240123285268,0.3507210863705631,75.96575046976703,0.951421182770137,0.6228133728429996,0.25760205134555186,0.8399740081861604,0.5865960160088888,0.10422896358342268,0.3876218730370691,0.21122558791457702,0.10196662474269715,0.7677855120959001 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.31058785e-16 -1.97467292e-17] [ 0.00000000e+00 -1.00000000e+00 -1.63293311e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.68400191760772,0.5268240123285268,0.3507210863705631,75.96575046976703,0.951421182770137,0.6228133728429996,0.25760205134555186,0.8399740081861604,0.5865960160088888,0.10422896358342268,0.3876218730370691,0.21122558791457702,0.10196662474269715,0.7677855120959001 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004035085342353128 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5714,0.52768312,0.97803577,159.604,0.29958924,0.7113963,0.49308283,0.83810031,0.22289711,0.6461753,0.38638229,0.7277501,0.14791027,0.76703764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89263 -0.998825 -0.0294674] (Cartesian), [-2.20009856e-07 -5.00001359e-01 -8.73129523e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391606987482,0.5276825066968314,0.3508784364972907,76.27030842810227,0.5495886673841517,0.6232951985042594,0.2430822640863935,0.8380915785474417,0.5865140328560885,0.39617472927629854,0.3863735578606704,0.710711666075019,0.8979097030480313,0.7670289124541259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.17497179e-17 7.11327570e-18] [ 0.00000000e+00 1.00000000e+00 -1.34686554e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391606987482,0.5276825066968314,0.3508784364972907,76.27030842810227,0.5495886673841517,0.6232951985042594,0.2430822640863935,0.8380915785474417,0.5865140328560885,0.39617472927629854,0.3863735578606704,0.710711666075019,0.8979097030480313,0.7670289124541259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004031832596171975 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4614,0.52817166,0.97993674,159.6169,0.30051955,0.7100472,0.49379149,0.83620195,0.22157326,0.64660108,0.38518628,0.7264877,0.14770847,0.76630518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.17037 0.985224 -2.62605 ] (Cartesian), [-0.9999997 -0.49999859 -0.99999518] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4614052052901405,0.52816957092696,0.35088580049341633,76.5822776656919,0.5505201087668508,0.3761556003797122,0.7562090690801466,0.16380287553114248,0.41361387652087167,0.6033994748141853,0.6148185387240321,0.2898183319067653,0.1022920911295974,0.23369964354051054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.43753885e-17 3.47231693e-17] [ 0.00000000e+00 1.00000000e+00 -4.41159223e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4614052052901405,0.52816957092696,0.35088580049341633,76.5822776656919,0.5505201087668508,0.3761556003797122,0.7562090690801466,0.16380287553114248,0.41361387652087167,0.6033994748141853,0.6148185387240321,0.2898183319067653,0.1022920911295974,0.23369964354051054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004028052652919774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.3541,0.52827674,0.98186046,159.6403,0.30137622,0.7087074,0.4945267,0.83423967,0.22020169,0.64706613,0.38399245,0.72521388,0.14741755,0.76558431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11816 0.97125 -1.27737] (Cartesian), [-5.00008195e-01 -7.72615846e-06 -5.00033077e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052463087956,0.5282796628578169,0.35072759236535855,76.90418728698526,0.9486240103882728,0.6244597667881271,0.2554735364109615,0.8342065913974257,0.5862012779061847,0.1029341055068531,0.38395937037145944,0.20962160864985635,0.10258268031071674,0.7655512292439031 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.22281152e-17 -4.54377926e-17] [ 0.00000000e+00 -1.00000000e+00 -2.07269933e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052463087956,0.5282796628578169,0.35072759236535855,76.90418728698526,0.9486240103882728,0.6244597667881271,0.2554735364109615,0.8342065913974257,0.5862012779061847,0.1029341055068531,0.38395937037145944,0.20962160864985635,0.10258268031071674,0.7655512292439031 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004023734822722787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2494,0.52800232,0.98386073,159.6757,0.30216173,0.70734713,0.49528682,0.8321744,0.21873503,0.64758919,0.38275555,0.72393259,0.14702502,0.76488376 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.08426 0.956926 -1.25318 ] (Cartesian), [-5.00005160e-01 -6.54669896e-06 -5.00018531e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361576496835,0.5280071316022714,0.3503828059815479,77.24036927422632,0.9478375814917619,0.6251668736175757,0.2547124823692742,0.8321558676417649,0.585973630268273,0.1024101154174553,0.38273701603075905,0.20904297514518233,0.10297429098645347,0.7648652263414837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.20908604e-18 -4.27680508e-18] [ 0.00000000e+00 -1.00000000e+00 3.01029941e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361576496835,0.5280071316022714,0.3503828059815479,77.24036927422632,0.9478375814917619,0.6251668736175757,0.2547124823692742,0.8321558676417649,0.585973630268273,0.1024101154174553,0.38273701603075905,0.20904297514518233,0.10297429098645347,0.7648652263414837 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038559376308103235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2349,0.42473008,0.44680415,80.9076,0.44553013,0.8828328,0.69748815,0.088867358,0.9054174,0.93856767,0.40351803,0.7838209,0.39151153,0.3007059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16315e+01 -9.21430e-07 -2.47838e+00] (Cartesian), [-0.99999353 -0.99999391 -0.50000566] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234935328684129,0.4247245764219698,0.4468001062397121,80.90755847766142,0.4455299359995919,0.3828390812103213,0.19748795316738707,0.08886169722796478,0.9054236785069132,0.9385674770487785,0.40351236927140555,0.28382717613759323,0.8915113371175533,0.300700240743651 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.83758458e-16 4.13051643e-18] [ 0.00000000e+00 1.00000000e+00 8.11313222e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234935328684129,0.4247245764219698,0.4468001062397121,80.90755847766142,0.4455299359995919,0.3828390812103213,0.19748795316738707,0.08886169722796478,0.9054236785069132,0.9385674770487785,0.40351236927140555,0.28382717613759323,0.8915113371175533,0.300700240743651 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038546590814309764 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2451,0.42480725,0.44630106,80.8931,0.44585622,0.88281294,0.69743016,0.088696243,0.90537856,0.93888199,0.40333931,0.78381992,0.39158065,0.30070854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16422e+01 7.89486e-07 -2.47817e+00] (Cartesian), [-0.99999886 -0.99999853 -0.50000869] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.245128600217681,0.4248023813102628,0.4462973767948176,80.89312671289498,0.4458563813637717,0.6171883596021801,0.8025700038161849,0.9112950694305939,0.09462274200002385,0.06111817119410093,0.5966519999156725,0.7161813824441878,0.10841951733017752,0.6992827696919317 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.46249089e-17 -7.09155363e-18] [ 0.00000000e+00 -1.00000000e+00 6.78623418e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.245128600217681,0.4248023813102628,0.4462973767948176,80.89312671289498,0.4458563813637717,0.6171883596021801,0.8025700038161849,0.9112950694305939,0.09462274200002385,0.06111817119410093,0.5966519999156725,0.7161813824441878,0.10841951733017752,0.6992827696919317 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038533896236284926 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2555,0.42487673,0.44579095,80.8766,0.44618432,0.88279577,0.69737272,0.088524546,0.90533727,0.93919096,0.40316467,0.78382183,0.39164569,0.30071487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.95175e-01 1.17358e-07 -4.95419e+00] (Cartesian), [-2.16647347e-06 -2.11739236e-06 -9.99998095e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.255451312751694,0.42487911328888506,0.44579331424411134,80.87660882816361,0.5538157020130678,0.6172020900651969,0.19737274474321645,0.9114773584316851,0.09466058940838962,0.9391909872801958,0.5968372313847696,0.7161760314611414,0.8916457137945216,0.6992870329032312 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.11212774e-16 -4.38647550e-17] [ 0.00000000e+00 -1.00000000e+00 -2.23139157e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.255451312751694,0.42487911328888506,0.44579331424411134,80.87660882816361,0.5538157020130678,0.6172020900651969,0.19737274474321645,0.9114773584316851,0.09466058940838962,0.9391909872801958,0.5968372313847696,0.7161760314611414,0.8916457137945216,0.6992870329032312 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038521361851312987 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2659,0.42495495,0.44529066,80.8575,0.44651462,0.88278225,0.69731562,0.088353426,0.9052931,0.93949323,0.40299628,0.7838275,0.39170475,0.30072663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16640e+01 5.36376e-08 -2.47838e+00] (Cartesian), [-0.9999961 -0.99999607 -0.50000409] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.265907325131563,0.4249550566744133,0.44528887724335225,80.85748845382481,0.44651462818750043,0.38278616051703884,0.19731562835910024,0.08834934060074717,0.9052970127475106,0.9394932420066318,0.4029921917497852,0.2838314125331567,0.8917047637984342,0.30072254443220103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.72639684e-16 -4.99335704e-18] [ 0.00000000e+00 1.00000000e+00 -2.01969375e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.265907325131563,0.4249550566744133,0.44528887724335225,80.85748845382481,0.44651462818750043,0.38278616051703884,0.19731562835910024,0.08834934060074717,0.9052970127475106,0.9394932420066318,0.4029921917497852,0.2838314125331567,0.8917047637984342,0.30072254443220103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038509093977409665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2765,0.42503436,0.4447834,80.8349,0.44684785,0.88277409,0.69725817,0.088184464,0.90524522,0.93978671,0.40283777,0.78383846,0.39175373,0.30074638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20740e+01 6.77840e-07 -4.95483e+00] (Cartesian), [-0.99999598 -0.99999569 -0.99998997] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.276511168460424,0.4250305215558908,0.4447854095503618,80.83486887522918,0.5531522899177577,0.3827782523706509,0.8027419670146073,0.0881944988830603,0.9052493805657937,0.060213429651965536,0.40284780225075045,0.28384262089623213,0.10824641097776982,0.3007564108457519 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.42294983e-16 6.95452962e-18] [ 0.00000000e+00 -1.00000000e+00 -2.41025545e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.276511168460424,0.4250305215558908,0.4447854095503618,80.83486887522918,0.5531522899177577,0.3827782523706509,0.8027419670146073,0.0881944988830603,0.9052493805657937,0.060213429651965536,0.40284780225075045,0.28384262089623213,0.10824641097776982,0.3007564108457519 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038497299191121875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2873,0.42510609,0.44428694,80.8071,0.44718535,0.88277471,0.69719906,0.088020665,0.90519211,0.94006734,0.40269631,0.78385759,0.39178409,0.30077872 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.99539e-01 -1.10169e-07 -2.47537e+00] (Cartesian), [-5.72602523e-07 -6.18522580e-07 -5.00003098e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.287284438633167,0.4251062735450564,0.44428578739012736,80.80707581035,0.4471853302101131,0.3827741112731182,0.19719903437926187,0.08801756680017991,0.9051915119712499,0.9400673135465359,0.4026932100152021,0.2838569915369382,0.8917840706338477,0.30077562585942363 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.07901339e-16 8.25305671e-19] [ 0.00000000e+00 1.00000000e+00 8.25305671e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.287284438633167,0.4251062735450564,0.44428578739012736,80.80707581035,0.4471853302101131,0.3827741112731182,0.19719903437926187,0.08801756680017991,0.9051915119712499,0.9400673135465359,0.4026932100152021,0.2838569915369382,0.8917840706338477,0.30077562585942363 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038486516744590583 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2983,0.42518786,0.44379243,80.7699,0.44753014,0.88279303,0.69713469,0.087869738,0.90513008,0.94032453,0.40259067,0.78389218,0.39177286,0.30083511 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.01013e-01 8.96365e-07 -4.94968e+00] (Cartesian), [-1.70781193e-06 -1.33462594e-06 -9.99984666e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.298276023661652,0.4251844493522064,0.4437977707347561,80.76985472222623,0.552470048291168,0.3827915101619861,0.8028654957393255,0.08788507208615348,0.9051285613875351,0.05967565163893794,0.40260600315955597,0.283890655371829,0.10822732328026544,0.3008504478919878 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.52551972e-17 -4.25073336e-17] [ 0.00000000e+00 -1.00000000e+00 4.41827811e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.298276023661652,0.4251844493522064,0.4437977707347561,80.76985472222623,0.552470048291168,0.3827915101619861,0.8028654957393255,0.08788507208615348,0.9051285613875351,0.05967565163893794,0.40260600315955597,0.283890655371829,0.10822732328026544,0.3008504478919878 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038481169863328712 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3098,0.42528604,0.44339422,80.6883,0.44790472,0.88290372,0.69703638,0.087795882,0.90502981,0.94046941,0.40267808,0.78400225,0.39152412,0.30100728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17123e+01 -3.51241e-07 -2.48952e+00] (Cartesian), [-0.99999756 -0.99999771 -0.50001102] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.309834756931092,0.4252830267486711,0.44338890501917605,80.68830317504936,0.4479046506707144,0.3829060820075463,0.19703630750429493,0.08778486179314582,0.9050321740828853,0.9404693373297028,0.40266705884567067,0.2840046175138715,0.8915240499611077,0.30099625764534577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.02150482e-07 -1.00000031e+00 -5.79675749e-08] [-9.99999609e-01 5.02150482e-07 6.40636306e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.309834756931092,0.4252830267486711,0.44338890501917605,80.68830317504936,0.4479046506707144,0.3829060820075463,0.19703630750429493,0.08778486179314582,0.9050321740828853,0.9404693373297028,0.40266705884567067,0.2840046175138715,0.8915240499611077,0.30099625764534577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038630861171772115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4024,0.42249877,0.4425121,80.6094,0.44899844,0.88161212,0.69127752,0.091088769,0.90452276,0.95071963,0.3925695,0.7847108,0.38622585,0.30175977 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18095e+01 4.99724e-07 -2.51047e+00] (Cartesian), [-0.99999544 -0.99999524 -0.50000116] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40244709230545,0.42249342241600535,0.4425100780021283,80.60938178123907,0.448998545537417,0.6183925357664437,0.8087225814245765,0.9089100683759144,0.09548190039751314,0.04928047071517348,0.6074293401828172,0.7152938637593615,0.11377425546706095,0.698239064137667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.86034024e-16 1.32047158e-17] [ 0.00000000e+00 -1.00000000e+00 1.50535157e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40244709230545,0.42249342241600535,0.4425100780021283,80.60938178123907,0.448998545537417,0.6183925357664437,0.8087225814245765,0.9089100683759144,0.09548190039751314,0.04928047071517348,0.6074293401828172,0.7152938637593615,0.11377425546706095,0.698239064137667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00386308243533575 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4186,0.42228469,0.44193684,80.6391,0.44938681,0.88135355,0.6909463,0.091117848,0.90447099,0.95184548,0.3912163,0.78467589,0.3862823,0.30164755 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22322e+01 -3.62776e-07 -4.99680e+00] (Cartesian), [-1.00000067 -1.00000082 -0.99999385] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.418621629774684,0.4222810553871419,0.441937554410136,80.6391181243149,0.5506131141244949,0.6186457101373402,0.1909462286817677,0.9088883058377024,0.09552826128079173,0.9518454048099405,0.6087898526609155,0.7153233679234288,0.8862822201741578,0.6983586010391767 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.69822930e-17 -3.17182742e-20] [ 0.00000000e+00 1.00000000e+00 1.81167802e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.418621629774684,0.4222810553871419,0.441937554410136,80.6391181243149,0.5506131141244949,0.6186457101373402,0.1909462286817677,0.9088883058377024,0.09552826128079173,0.9518454048099405,0.6087898526609155,0.7153233679234288,0.8862822201741578,0.6983586010391767 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038630460301713413 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4342,0.42208462,0.44138637,80.6642,0.44976737,0.88111601,0.69066566,0.091126519,0.90442103,0.95286715,0.38995691,0.78464454,0.38634689,0.30152779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.5302 2.4131 -4.98741] (Cartesian), [-9.99995636e-01 -4.81679129e-06 -9.99998070e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.434204404147769,0.42208833594554074,0.44138726615251145,80.66424975400159,0.5502280345527369,0.38111578383737443,0.8093297461036875,0.09112844849675916,0.904420800387169,0.04712826308180379,0.3899588365551967,0.2846443152404037,0.11364851761588861,0.30152972050255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.42795990e-16 -1.05305518e-17] [ 0.00000000e+00 -1.00000000e+00 5.18570821e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.434204404147769,0.42208833594554074,0.44138726615251145,80.66424975400159,0.5502280345527369,0.38111578383737443,0.8093297461036875,0.09112844849675916,0.904420800387169,0.04712826308180379,0.3899588365551967,0.2846443152404037,0.11364851761588861,0.30152972050255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038629804431444753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4493,0.42191226,0.44085665,80.6858,0.45014109,0.88089459,0.69042448,0.091119146,0.90437259,0.95380842,0.38876917,0.78461601,0.38641781,0.30140139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18557e+01 2.15329e-08 -2.50043e+00] (Cartesian), [-0.99999854 -0.99999853 -0.50000214] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.449343246372141,0.4219103370032872,0.44085430028643596,80.6857733032096,0.45014109594933616,0.619106873804173,0.8095755220600163,0.9088787157538565,0.09562887608114146,0.04619158814800628,0.6112286901494397,0.7153854586145196,0.11358219870751107,0.6985964710757064 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.10444963e-16 1.02873134e-17] [ 0.00000000e+00 1.00000000e+00 -1.56343672e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.449343246372141,0.4219103370032872,0.44085430028643596,80.6857733032096,0.45014109594933616,0.619106873804173,0.8095755220600163,0.9088787157538565,0.09562887608114146,0.04619158814800628,0.6112286901494397,0.7153854586145196,0.11358219870751107,0.6985964710757064 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038628875634667817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4641,0.42174266,0.44033984,80.7044,0.45050853,0.88068602,0.69021531,0.091098837,0.90432555,0.9546855,0.38763828,0.78458977,0.38649395,0.30126912 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18703e+01 3.88879e-07 -2.49782e+00] (Cartesian), [-0.99999144 -0.99999128 -0.50000907] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.464136001600027,0.42174396002424663,0.440335354833665,80.70437701476152,0.45050861415672316,0.380694660553891,0.19021539441762597,0.09108976259866797,0.9043341866454881,0.9546855798026468,0.38762920581652094,0.28459841184147394,0.8864940257088085,0.30126004975098386 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.46128694e-08 9.99999740e-01 -2.09204615e-08] [ 9.99999789e-01 3.46128693e-08 -1.25599373e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.464136001600027,0.42174396002424663,0.440335354833665,80.70437701476152,0.45050861415672316,0.380694660553891,0.19021539441762597,0.09108976259866797,0.9043341866454881,0.9546855798026468,0.38762920581652094,0.28459841184147394,0.8864940257088085,0.30126004975098386 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00386276832225195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4787,0.42158955,0.43982332,80.7206,0.4508701,0.88048803,0.69003292,0.091067732,0.90427981,0.95550983,0.38655393,0.78456547,0.38657454,0.30113151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.12388e-01 -5.81423e-07 -4.98279e+00] (Cartesian), [-2.02236130e-06 -2.26265587e-06 -9.99988945e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.47865073934238,0.4215871845230243,0.43982807706270005,80.72055361968673,0.5491297760060966,0.6195098225582487,0.1900327965273101,0.9089433229868518,0.09571805069676165,0.9555097141207377,0.6134571251840464,0.7154323892483851,0.886574420255552,0.698879548125166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.84078192e-16 1.27709781e-17] [ 0.00000000e+00 1.00000000e+00 -1.65680928e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.47865073934238,0.4215871845230243,0.43982807706270005,80.72055361968673,0.5491297760060966,0.6195098225582487,0.1900327965273101,0.9089433229868518,0.09571805069676165,0.9555097141207377,0.6134571251840464,0.7154323892483851,0.886574420255552,0.698879548125166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038626233097802287 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4929,0.4214428,0.43933211,80.7346,0.45122613,0.88029888,0.68987341,0.091027328,0.90423524,0.95628991,0.38550824,0.78454286,0.38665896,0.3009888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14929e+01 -3.48327e-07 -1.50021e-03] (Cartesian), [-9.99996118e-01 -9.99996262e-01 -2.03442830e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.492942230215965,0.4214382851607585,0.4393306464854833,80.7346469571478,0.5487738013109327,0.6197049317702066,0.18987334190101465,0.9089706373764745,0.09576856954810253,0.9562898400918954,0.6144897299701846,0.715460953702584,0.886658886080692,0.699009167064246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.03895266e-17 -2.57690438e-17] [ 0.00000000e+00 1.00000000e+00 1.98653185e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.492942230215965,0.4214382851607585,0.4393306464854833,80.7346469571478,0.5487738013109327,0.6197049317702066,0.18987334190101465,0.9089706373764745,0.09576856954810253,0.9562898400918954,0.6144897299701846,0.715460953702584,0.886658886080692,0.699009167064246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003862452741921629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.507,0.42130008,0.43884592,80.747,0.45157686,0.88011729,0.68973381,0.090978944,0.90419184,0.95703246,0.38449535,0.78452172,0.38674681,0.30084137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19131e+01 2.68145e-07 -2.49125e+00] (Cartesian), [-0.99999022 -0.9999901 -0.50000675] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.50704815934354,0.4212963029174122,0.43884171049828113,80.74695918587125,0.4515769122384464,0.6198925517375555,0.8102662462888311,0.9090143049234916,0.0958180025806088,0.042967597531844745,0.6154978945784781,0.7154881233543704,0.11325324940954248,0.6991518803050458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.44836997e-17 1.95130924e-18] [ 0.00000000e+00 1.00000000e+00 -3.28050537e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.50704815934354,0.4212963029174122,0.43884171049828113,80.74695918587125,0.4515769122384464,0.6198925517375555,0.8102662462888311,0.9090143049234916,0.0958180025806088,0.042967597531844745,0.6154978945784781,0.7154881233543704,0.11325324940954248,0.6991518803050458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003862257243734663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.521,0.42116136,0.43835605,80.7577,0.45192219,0.87994217,0.68961183,0.090923255,0.90414939,0.95774231,0.38351037,0.78450198,0.38683764,0.30068925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23334e+01 1.34346e-07 -4.98160e+00] (Cartesian), [-1.00000136 -1.00000131 -0.99998253] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.521007204215072,0.4211598631620434,0.43836000653817386,80.75765395311082,0.5480778358361311,0.37994083512995624,0.8103881953642258,0.09094072285324306,0.9041480582623247,0.04225772097057091,0.38352784066469603,0.28450064318065604,0.11316238854330234,0.30070671827205486 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.43625554e-16 -6.69688839e-18] [ 0.00000000e+00 -1.00000000e+00 -5.09413998e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.521007204215072,0.4211598631620434,0.43836000653817386,80.75765395311082,0.5480778358361311,0.37994083512995624,0.8103881953642258,0.09094072285324306,0.9041480582623247,0.04225772097057091,0.38352784066469603,0.28450064318065604,0.11316238854330234,0.30070671827205486 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003861547266865682 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5348,0.42103027,0.43788362,80.7671,0.45226247,0.87977296,0.68950563,0.090861567,0.90410816,0.95842441,0.38255002,0.78448343,0.38693143,0.3005329 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23473e+01 -2.83439e-08 -4.98024e+00] (Cartesian), [-0.99999707 -0.99999709 -0.99999057] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534827544271476,0.4210296589502912,0.4378850180919257,80.76706694110435,0.5477375279381517,0.37977587553671976,0.8104943663660827,0.09087099392213704,0.9041110806491564,0.04157558472228591,0.38255945067525676,0.2844863455640385,0.1130685681633003,0.3005423264729967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.97436377e-17 1.55387543e-18] [ 0.00000000e+00 -1.00000000e+00 -1.07150485e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534827544271476,0.4210296589502912,0.4378850180919257,80.76706694110435,0.5477375279381517,0.37977587553671976,0.8104943663660827,0.09087099392213704,0.9041110806491564,0.04157558472228591,0.38255945067525676,0.2844863455640385,0.1130685681633003,0.3005423264729967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003859116173554086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5485,0.42090315,0.43741611,80.7752,0.4525974,0.87960874,0.68941372,0.090793928,0.90406779,0.95908143,0.38161072,0.78446607,0.38702774,0.30037214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23612e+01 3.32047e-07 -4.97900e+00] (Cartesian), [-0.99999723 -0.9999971 -0.99999527] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5485484009963,0.4209038156241266,0.43741559358838966,80.77518569487863,0.547402670189066,0.6203940964242816,0.18941379117265505,0.9092108071866578,0.09593504443718559,0.9590814988741347,0.6183940128010326,0.7155367650743507,0.8870278046076439,0.6996325984443259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.30770734e-17 -3.53199630e-18] [ 0.00000000e+00 1.00000000e+00 -3.53199630e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5485484009963,0.4209038156241266,0.43741559358838966,80.77518569487863,0.547402670189066,0.6203940964242816,0.18941379117265505,0.9092108071866578,0.09593504443718559,0.9590814988741347,0.6183940128010326,0.7155367650743507,0.8870278046076439,0.6996325984443259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038567865201650483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5622,0.42078497,0.43694972,80.7822,0.45292691,0.87944906,0.6893349,0.090721017,0.90402833,0.95971648,0.38069005,0.78444981,0.3871265,0.30020715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.12917e-01 -3.72127e-07 -4.98626e+00] (Cartesian), [-7.40115590e-07 -8.93091777e-07 -9.99996035e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.562181959495613,0.4207823790632379,0.4369512151141336,80.78218543763055,0.5470730147134003,0.6205501225775909,0.18933482680265545,0.909282947674088,0.09597085110822179,0.9597163997432118,0.6193139146656708,0.7155493721763604,0.8871264226866524,0.6997968127786052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.59838913e-17 -1.73308646e-17] [ 0.00000000e+00 1.00000000e+00 -1.65001778e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.562181959495613,0.4207823790632379,0.4369512151141336,80.78218543763055,0.5470730147134003,0.6205501225775909,0.18933482680265545,0.909282947674088,0.09597085110822179,0.9597163997432118,0.6193139146656708,0.7155493721763604,0.8871264226866524,0.6997968127786052 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038545493963405963 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5757,0.4206657,0.43649196,80.7882,0.45325111,0.87929347,0.68926816,0.0906432,0.90398974,0.96033193,0.37978586,0.78443461,0.38722757,0.30003798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23888e+01 8.45535e-08 -4.97682e+00] (Cartesian), [-0.99999062 -0.99999058 -0.99999503] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.575744083019092,0.4206650115892003,0.4364913148896051,80.78816646797914,0.5467489102173356,0.6207159342392157,0.1892681744304759,0.9093617665665805,0.09601965842921878,0.9603319450759114,0.6202191111184221,0.715574792939053,0.8872275875514415,0.6999669816459755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.30821097e-17 -4.56246696e-18] [ 0.00000000e+00 1.00000000e+00 -4.56246696e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.575744083019092,0.4206650115892003,0.4364913148896051,80.78816646797914,0.5467489102173356,0.6207159342392157,0.1892681744304759,0.9093617665665805,0.09601965842921878,0.9603319450759114,0.6202191111184221,0.715574792939053,0.8872275875514415,0.6999669816459755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038523977501191504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5892,0.42055534,0.43603527,80.7932,0.45356954,0.87914157,0.68921266,0.090560818,0.90395196,0.96092979,0.37889628,0.78442041,0.38733088,0.29986471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24026e+01 -2.83249e-07 -4.97588e+00] (Cartesian), [-0.99999033 -0.99999045 -0.99999358] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.589248064340268,0.4205514603215997,0.4360354194646344,80.79320718584455,0.5464304020357837,0.6208680435002081,0.189212599843708,0.9094456017710395,0.09605764736268885,0.9609297366634032,0.6211101373613732,0.7155892048926489,0.8873308248922507,0.7001417144932249 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.29141312e-17 1.11289240e-17] [ 0.00000000e+00 -1.00000000e+00 -2.74886380e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.589248064340268,0.4205514603215997,0.4360354194646344,80.79320718584455,0.5464304020357837,0.6208680435002081,0.189212599843708,0.9094456017710395,0.09605764736268885,0.9609297366634032,0.6211101373613732,0.7155892048926489,0.8873308248922507,0.7001417144932249 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038503251115420737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6027,0.42044524,0.43557965,80.7973,0.4538823,0.87899296,0.6891677,0.090473999,0.90391489,0.96151167,0.37801964,0.7844072,0.38743632,0.29968727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24165e+01 4.87732e-07 -4.97501e+00] (Cartesian), [-0.99999963 -0.99999943 -0.99998622] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.602710183122033,0.42044119078857356,0.4355830140373377,80.79733699807598,0.5461178044135919,0.37899343484583836,0.8108324035954865,0.09048778126020807,0.903915364282398,0.0384884280610735,0.37803342334886225,0.28440767268790856,0.1125637814653599,0.29970104973859035 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.46474712e-17 -1.56354254e-17] [ 0.00000000e+00 -1.00000000e+00 3.46579989e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.602710183122033,0.42044119078857356,0.4355830140373377,80.79733699807598,0.5461178044135919,0.37899343484583836,0.8108324035954865,0.09048778126020807,0.903915364282398,0.0384884280610735,0.37803342334886225,0.28440767268790856,0.1125637814653599,0.29970104973859035 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038483252772383283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6161,0.42033901,0.43513744,80.8007,0.45418907,0.87884739,0.68913263,0.090383108,0.90387852,0.96207933,0.37715447,0.78439493,0.38754389,0.29950578 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20232e+01 4.20052e-07 -2.48008e+00] (Cartesian), [-0.99999769 -0.99999752 -0.50000594] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.616138014836325,0.4203343305478116,0.4351337510940478,80.80065776021196,0.4541891543487778,0.6211550060662538,0.8108674575380909,0.9096109479343804,0.09612386916120452,0.03792075654941136,0.6228395826397299,0.7156074679362943,0.11245619731083785,0.7004882711436511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.90654965e-17 4.27914387e-18] [ 0.00000000e+00 1.00000000e+00 -9.43133104e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.616138014836325,0.4203343305478116,0.4351337510940478,80.80065776021196,0.4541891543487778,0.6211550060662538,0.8108674575380909,0.9096109479343804,0.09612386916120452,0.03792075654941136,0.6228395826397299,0.7156074679362943,0.11245619731083785,0.7004882711436511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038463929564205184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6296,0.42022941,0.43468391,80.8031,0.45449021,0.87870437,0.68910692,0.090287935,0.90384264,0.96263366,0.37629916,0.78438363,0.3876534,0.29932004 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14619e-01 -1.40266e-07 -4.98912e+00] (Cartesian), [-2.13957506e-06 -2.19697778e-06 -9.99993530e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62955398962632,0.42022980573206226,0.4346870362624304,80.80310332557724,0.5455097566182794,0.6212934588450068,0.18910689282820642,0.9097185349985049,0.0961551879032645,0.9626336297063527,0.623707304851794,0.7156142011432078,0.8876533739545309,0.7006864264456585 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.80897095e-07 9.99999986e-01 1.85545457e-08] [ 9.99999593e-01 -2.80897095e-07 -4.77906898e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62955398962632,0.42022980573206226,0.4346870362624304,80.80310332557724,0.5455097566182794,0.6212934588450068,0.18910689282820642,0.9097185349985049,0.0961551879032645,0.9626336297063527,0.623707304851794,0.7156142011432078,0.8876533739545309,0.7006864264456585 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003844523239645304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.643,0.42012368,0.43424375,80.8047,0.45478559,0.87856363,0.68909012,0.090188563,0.90380717,0.96317582,0.37545245,0.7843733,0.38776482,0.29913001 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07542e-01 3.23812e-07 -2.49490e+00] (Cartesian), [-1.19748530e-06 -1.06508828e-06 -5.00005672e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.642969959216241,0.4201273421652979,0.434242482085737,80.80469689160576,0.45478566003071796,0.3785624965312162,0.18909018702295743,0.09018289105306287,0.9038060376219565,0.9631758850134963,0.3754467740116514,0.28437217350086685,0.8877648832454818,0.2991243416814764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.07010784e-08 9.99999415e-01 -4.27432823e-08] [ 9.99999458e-01 3.07010784e-08 -3.55001084e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.642969959216241,0.4201273421652979,0.434242482085737,80.80469689160576,0.45478566003071796,0.3785624965312162,0.18909018702295743,0.09018289105306287,0.9038060376219565,0.9631758850134963,0.3754467740116514,0.28437217350086685,0.8877648832454818,0.2991243416814764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038427117240852353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6564,0.42002677,0.43379603,80.8054,0.45507517,0.87842485,0.68908183,0.090084961,0.90377199,0.96370673,0.37461308,0.78436396,0.38787807,0.2989356 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.15534e-01 6.31017e-08 -4.99028e+00] (Cartesian), [-6.92788499e-07 -6.67011644e-07 -9.99987399e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.656399753825122,0.42002649432399913,0.4337996787141995,80.80543137727452,0.5449248443721704,0.3784241687926304,0.8109181857725025,0.09009756133377378,0.9037713053718412,0.03629327992805725,0.3746256783413706,0.2843632796856501,0.11212194168420768,0.2989481978306405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.79758683e-16 -4.25528770e-17] [ 0.00000000e+00 -1.00000000e+00 -1.65758800e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.656399753825122,0.42002649432399913,0.4337996787141995,80.80543137727452,0.5449248443721704,0.3784241687926304,0.8109181857725025,0.09009756133377378,0.9037713053718412,0.03629327992805725,0.3746256783413706,0.2843632796856501,0.11212194168420768,0.2989481978306405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038409544468271215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6699,0.41992648,0.43335418,80.8053,0.45535876,0.87828777,0.68908171,0.089977112,0.903737,0.96422724,0.37377997,0.7843556,0.38799314,0.29873673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.16081e-01 -1.09464e-07 -4.99090e+00] (Cartesian), [-2.18487453e-06 -2.22954927e-06 -9.99989679e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.669855231528109,0.4199269496093329,0.43335826573472597,80.80530118212134,0.5446412225040507,0.6217100233271118,0.18908169077708406,0.9100332089405463,0.09626079777973118,0.96422721817791,0.6262303546353212,0.7156421965407915,0.8879931138688508,0.701273590373376 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.94089314e-17 3.55196763e-18] [0.00000000e+00 1.00000000e+00 1.77690231e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.669855231528109,0.4199269496093329,0.43335826573472597,80.80530118212134,0.5446412225040507,0.6217100233271118,0.18908169077708406,0.9100332089405463,0.09626079777973118,0.96422721817791,0.6262303546353212,0.7156421965407915,0.8879931138688508,0.701273590373376 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038392474382824312 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6834,0.41982642,0.43291336,80.8042,0.45563643,0.87815203,0.68908952,0.089864704,0.903702,0.96473777,0.37295195,0.78434828,0.38810986,0.29853316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.16658e-01 3.53029e-08 -4.99152e+00] (Cartesian), [-2.72800507e-06 -2.71361040e-06 -9.99989728e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.683354699294725,0.4198278924507605,0.4329177839226407,80.80422948827695,0.5443635749428763,0.37814931198533475,0.8109104888496956,0.08987497568309655,0.9036992748540926,0.0352622339230317,0.37296222010675306,0.2843455616207249,0.11189014379391712,0.2985434318421023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.20624649e-08 1.00000012e+00 1.02391186e-08] [ 1.00000007e+00 -3.20624648e-08 2.69584172e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.683354699294725,0.4198278924507605,0.4329177839226407,80.80422948827695,0.5443635749428763,0.37814931198533475,0.8109104888496956,0.08987497568309655,0.9036992748540926,0.0352622339230317,0.37296222010675306,0.2843455616207249,0.11189014379391712,0.2985434318421023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038375873693975255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6969,0.41972659,0.43248211,80.8022,0.45590784,0.87801743,0.689105,0.089747772,0.90366693,0.96523914,0.37212808,0.78434201,0.38822828,0.29832486 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21055e+01 3.54966e-07 -2.47587e+00] (Cartesian), [-0.99999805 -0.9999979 -0.50001105] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.696907674936611,0.41972919903775235,0.4324779247382829,80.80222529600746,0.45590790902566236,0.37801945870999165,0.18910507225792184,0.08973672149304956,0.9036689595941734,0.9652392150501101,0.37211702538127,0.28434403240922723,0.888228354548521,0.298313804204849 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.07204833e-07 -1.00000041e+00 -7.70529235e-08] [-9.99999417e-01 7.07204833e-07 8.92084285e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.696907674936611,0.41972919903775235,0.4324779247382829,80.80222529600746,0.45590790902566236,0.37801945870999165,0.18910507225792184,0.08973672149304956,0.9036689595941734,0.9652392150501101,0.37211702538127,0.28434403240922723,0.888228354548521,0.298313804204849 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003835718929262335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.712,0.41954406,0.4320099,80.7862,0.45621484,0.87784929,0.68912633,0.089581008,0.90361548,0.96570086,0.37125076,0.78434202,0.38832651,0.29809006 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17120e+01 -2.72996e-07 1.96945e-02] (Cartesian), [-9.99997764e-01 -9.99997875e-01 -2.09928545e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.71204039927136,0.41954047163441643,0.4320072905054447,80.78616737363893,0.543785105738726,0.6221528872688216,0.18912627359672704,0.9104168931050403,0.09638669991689963,0.9657008018356805,0.6287471385638366,0.7156601637650395,0.8883264521499262,0.7019078378301475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.35159248e-07 -1.00000039e+00 -1.79121553e-08] [-1.00000058e+00 -1.35159248e-07 -4.97122561e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.71204039927136,0.41954047163441643,0.4320072905054447,80.78616737363893,0.543785105738726,0.6221528872688216,0.18912627359672704,0.9104168931050403,0.09638669991689963,0.9657008018356805,0.6287471385638366,0.7156601637650395,0.8883264521499262,0.7019078378301475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038208394917744184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7954,0.41595029,0.43013378,80.0895,0.45306819,0.87607312,0.69049463,0.087152584,0.90284784,0.96367307,0.36865595,0.78470302,0.38724527,0.29688392 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.26577e-01 1.24811e-08 -2.50068e+00] (Cartesian), [-5.37627673e-07 -5.32539888e-07 -4.99999996e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.795388716409061,0.41595075224978095,0.4301344847547856,80.0895398821032,0.4530681921584069,0.6239263427143289,0.8095053747380798,0.912847419403259,0.09715162224728835,0.03632693291109514,0.631344057156676,0.7152964460105802,0.11275473261458158,0.7031160827483398 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.61746604e-07 1.00000001e+00 2.72144084e-08] [ 9.99999496e-01 -3.61746604e-07 -6.41061536e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.795388716409061,0.41595075224978095,0.4301344847547856,80.0895398821032,0.4530681921584069,0.6239263427143289,0.8095053747380798,0.912847419403259,0.09715162224728835,0.03632693291109514,0.631344057156676,0.7152964460105802,0.11275473261458158,0.7031160827483398 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820300204780165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8027,0.41624374,0.42983385,80.1338,0.45306065,0.87607852,0.69055779,0.087197122,0.90287958,0.96425228,0.36810079,0.78467443,0.38745906,0.29676403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22283e+01 -5.78083e-08 -2.54273e+00] (Cartesian), [-0.99999329 -0.99999331 -0.50000344] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.80272788554316,0.4162434046552037,0.42983194215849846,80.13380662295307,0.453060641642672,0.6239281771465326,0.8094422016810278,0.9127994354106463,0.09712711715051525,0.035747704062740235,0.6318957701468368,0.7153322679671612,0.1125409271452755,0.7032325292166439 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.63474606e-08 -9.99999901e-01 1.14449188e-08] [-9.99999980e-01 -5.63474604e-08 -2.70382457e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.80272788554316,0.4162434046552037,0.42983194215849846,80.13380662295307,0.453060641642672,0.6239281771465326,0.8094422016810278,0.9127994354106463,0.09712711715051525,0.035747704062740235,0.6318957701468368,0.7153322679671612,0.1125409271452755,0.7032325292166439 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038198576365889424 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8103,0.41653472,0.42954032,80.1743,0.45306423,0.87609015,0.69060284,0.087250413,0.90290484,0.96483899,0.36753224,0.78465382,0.38763146,0.2966426 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.41916e-06 2.71499e-07 -7.42076e-06] (Cartesian), [-1.53296543e-07 -4.29171048e-08 -1.48304082e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.81029748991768,0.41653280819721733,0.42953949346925296,80.17433838558385,0.5469358297021412,0.3760900533325471,0.8093972138951466,0.08724893029717773,0.9029047459840427,0.03516106703732209,0.3675307541398718,0.28465372524227783,0.11236859114260908,0.2966411140406491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.55182598e-17 -1.11656067e-17] [ 0.00000000e+00 -1.00000000e+00 -7.52326682e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.81029748991768,0.41653280819721733,0.42953949346925296,80.17433838558385,0.5469358297021412,0.3760900533325471,0.8093972138951466,0.08724893029717773,0.9029047459840427,0.03516106703732209,0.3675307541398718,0.28465372524227783,0.11236859114260908,0.2966411140406491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038199209217167278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8191,0.41679993,0.42933049,80.1877,0.45317657,0.87613844,0.69050157,0.087375056,0.90288697,0.96548811,0.36687981,0.78468275,0.38749736,0.29653683 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.24910e-01 6.78282e-08 -2.50133e+00] (Cartesian), [-1.28874915e-06 -1.26121146e-06 -5.00004278e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.819069549901988,0.41680169642469056,0.42932982848369144,80.18772173758327,0.45317658407300043,0.3761371623374359,0.19050158074107248,0.08737077828688733,0.9028856962052132,0.9654881230261191,0.36687553143277607,0.2846814773025883,0.8874973779938548,0.29653255022102853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.64133327e-07 -1.00000055e+00 -8.13549057e-08] [-9.99999754e-01 5.64133326e-07 5.93111170e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.819069549901988,0.41680169642469056,0.42932982848369144,80.18772173758327,0.45317658407300043,0.3761371623374359,0.19050158074107248,0.08737077828688733,0.9028856962052132,0.9654881230261191,0.36687553143277607,0.2846814773025883,0.8874973779938548,0.29653255022102853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820010549091074 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.828,0.41706967,0.42911735,80.2007,0.45328528,0.87618964,0.69040389,0.087495101,0.90286775,0.96613106,0.3662276,0.7847129,0.38736689,0.29642724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.24848e-01 1.21047e-07 -2.50201e+00] (Cartesian), [-1.62674344e-06 -1.57766812e-06 -5.00008055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.82796217259164,0.41707196954394105,0.42911529397820547,80.2007430452518,0.45328530438724335,0.37618803395344047,0.19040391310782995,0.08748704504594351,0.9028661435623724,0.966131086133719,0.3662195415678551,0.2847112959032554,0.8873669165976849,0.2964191840730044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.05208536e-07 -9.99999319e-01 6.47220858e-08] [-9.99999608e-01 -2.05208536e-07 1.36561433e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.82796217259164,0.41707196954394105,0.42911529397820547,80.2007430452518,0.45328530438724335,0.37618803395344047,0.19040391310782995,0.08748704504594351,0.9028661435623724,0.966131086133719,0.3662195415678551,0.2847112959032554,0.8873669165976849,0.2964191840730044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038201249029137505 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.837,0.41734392,0.42889246,80.2134,0.45339034,0.87624381,0.69030961,0.087610489,0.90284716,0.96676826,0.36557509,0.78474436,0.38724006,0.29631369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.49531e-01 1.82949e-07 -5.00520e+00] (Cartesian), [-1.33445624e-06 -1.26038914e-06 -9.99990314e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.83698483726271,0.4173434470819242,0.4288955390634962,80.21343473011157,0.5466096959866849,0.3762425173077235,0.8096904313815975,0.08762017499600638,0.9028458597008313,0.0332317749504733,0.3655847799601335,0.28474306714664976,0.11275997331026913,0.2963233727030301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.92694388e-16 5.38060484e-18] [ 0.00000000e+00 -1.00000000e+00 -1.53781338e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.83698483726271,0.4173434470819242,0.4288955390634962,80.21343473011157,0.5466096959866849,0.3762425173077235,0.8096904313815975,0.08762017499600638,0.9028458597008313,0.0332317749504733,0.3655847799601335,0.28474306714664976,0.11275997331026913,0.2963233727030301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820263664059815 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8461,0.41761424,0.42867273,80.2258,0.45349167,0.87630108,0.69021847,0.087721054,0.9028251,0.96739987,0.3649223,0.78477722,0.38711687,0.29619605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18460e+01 5.34702e-07 -2.99839e-02] (Cartesian), [-9.99991424e-01 -9.99991208e-01 -1.29156999e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.846139709840418,0.4176164680151747,0.42867055323173964,80.22576043712647,0.5465084428806598,0.62370760839242,0.1902185815344188,0.9122776548125859,0.09718358077689881,0.9673999784963808,0.63507640946121,0.7152314597284783,0.8871169798113336,0.7038026619795064 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.13430158e-17 3.04311761e-17] [0.00000000e+00 1.00000000e+00 6.09946571e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.846139709840418,0.4176164680151747,0.42867055323173964,80.22576043712647,0.5465084428806598,0.62370760839242,0.1902185815344188,0.9122776548125859,0.09718358077689881,0.9673999784963808,0.63507640946121,0.7152314597284783,0.8871169798113336,0.7038026619795064 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038204240852334546 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8554,0.41789396,0.42843767,80.2378,0.45358929,0.87636149,0.69013031,0.087826753,0.90280163,0.96802646,0.36426832,0.78481164,0.38699746,0.29607411 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27047e+01 2.45198e-07 -5.03597e+00] (Cartesian), [-0.99999698 -0.99999688 -0.99998729] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.855443061543069,0.41789042826758876,0.42843966916822523,80.23780498712405,0.5464107572053922,0.3763645547220058,0.809869736386623,0.08783946111456942,0.9028046972267705,0.031973586211988765,0.36428103006392876,0.28481470893975036,0.11300259357874361,0.2960868156764207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.56604152e-17 6.44612898e-19] [ 0.00000000e+00 -1.00000000e+00 6.44612898e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.855443061543069,0.41789042826758876,0.42843966916822523,80.23780498712405,0.5464107572053922,0.3763645547220058,0.809869736386623,0.08783946111456942,0.9028046972267705,0.031973586211988765,0.36428103006392876,0.28481470893975036,0.11300259357874361,0.2960868156764207 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820605210170067 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8649,0.41816619,0.4282042,80.2495,0.45368314,0.87642519,0.69004489,0.087927339,0.90277663,0.96864814,0.36361305,0.78484774,0.38688187,0.29594768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22895e+01 -7.76378e-08 -2.53103e+00] (Cartesian), [-0.99999904 -0.99999908 -0.50000649] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.864900141704808,0.4181655251679767,0.428202722891688,80.24954498945893,0.4536831215852015,0.376426127706764,0.19004487558006197,0.08792085067999245,0.9027775686262114,0.9686481252677197,0.3636065597667093,0.28484868251732176,0.8868818539603897,0.2959411945405379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.92385301e-17 2.33994114e-17] [ 0.00000000e+00 -1.00000000e+00 -4.35616424e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.864900141704808,0.4181655251679767,0.428202722891688,80.24954498945893,0.4536831215852015,0.376426127706764,0.19004487558006197,0.08792085067999245,0.9027775686262114,0.9686481252677197,0.3636065597667093,0.28484868251732176,0.8868818539603897,0.2959411945405379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820805356302486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8745,0.41844288,0.42795907,80.261,0.45377316,0.8764923,0.689962,0.088022631,0.90275006,0.96926522,0.36295602,0.78488568,0.38677023,0.29581655 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27237e+01 -4.96551e-08 -5.03504e+00] (Cartesian), [-0.99999893 -0.99999895 -0.99999673] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.87452214219658,0.4184415875569786,0.42795928560765645,80.26100540954319,0.5462268328870534,0.6235087581533254,0.1899619919810279,0.9119806415841183,0.09725099959619032,0.9692652077964192,0.6370472492955987,0.7151153777334502,0.8867702240948805,0.7041867211543078 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.45871164e-17 -1.71889213e-18] [ 0.00000000e+00 1.00000000e+00 1.55390824e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.87452214219658,0.4184415875569786,0.42795928560765645,80.26100540954319,0.5462268328870534,0.6235087581533254,0.1899619919810279,0.9119806415841183,0.09725099959619032,0.9692652077964192,0.6370472492955987,0.7151153777334502,0.8867702240948805,0.7041867211543078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038210219355741203 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8843,0.4187205,0.42770714,80.2722,0.45385945,0.87656294,0.68988144,0.088112465,0.90272192,0.9698781,0.36229658,0.78492565,0.38666272,0.29568046 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23089e+01 -2.37126e-07 -2.52873e+00] (Cartesian), [-1.00000103 -1.00000113 -0.49999419] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.884323043685278,0.4187182577626932,0.42770880130953337,80.2722402483832,0.4538593992600788,0.3765618594693856,0.1898813878391993,0.0881182736588968,0.9027208374288767,0.969878051226098,0.3623023924155997,0.2849245710882078,0.8866626768307546,0.2956862637261044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.54209107e-07 -9.99999977e-01 1.27896725e-08] [-1.00000019e+00 -1.54209107e-07 -2.51385033e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.884323043685278,0.4187182577626932,0.42770880130953337,80.2722402483832,0.4538593992600788,0.3765618594693856,0.1898813878391993,0.0881182736588968,0.9027208374288767,0.969878051226098,0.3623023924155997,0.2849245710882078,0.8866626768307546,0.2956862637261044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00382125430785031 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8943,0.41899902,0.42744844,80.2832,0.45394147,0.8766373,0.689803,0.088196403,0.90269203,0.97048665,0.36163486,0.78496784,0.38655951,0.29553907 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27434e+01 3.47717e-07 -5.03399e+00] (Cartesian), [-0.99999665 -0.99999651 -0.99998791] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.894306625411293,0.41899594287933606,0.427451180876821,80.28319845956553,0.5460585963124194,0.37664072433964013,0.8101970665425764,0.08820849651002094,0.9026954511930783,0.02951341497344672,0.36164695337177233,0.2849712594097886,0.11344055948799031,0.2955511667085742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.81187783e-09 -9.99999583e-01 2.98792499e-08] [-9.99999579e-01 2.81187789e-09 3.05695150e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.894306625411293,0.41899594287933606,0.427451180876821,80.28319845956553,0.5460585963124194,0.37664072433964013,0.8101970665425764,0.08820849651002094,0.9026954511930783,0.02951341497344672,0.36164695337177233,0.2849712594097886,0.11344055948799031,0.2955511667085742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038201211128089784 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9057,0.41919417,0.42717354,80.3478,0.4538771,0.87659037,0.68975645,0.08856706,0.90267835,0.97110719,0.36122958,0.78500185,0.38642796,0.29546325 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71071e-05 -1.83542e-08 -1.37893e-05] (Cartesian), [-1.23786065e-06 -1.24521586e-06 -2.74630362e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.905670574612852,0.41919527835090187,0.42717233483727163,80.34782546281612,0.546122898813111,0.37658913310855024,0.8102435454480524,0.08856431415514443,0.9026771085129446,0.02889280650668773,0.36122683570362324,0.28500060829394847,0.11357203622087916,0.29546050627055775 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.19246479e-16 1.72306020e-17] [ 0.00000000e+00 -1.00000000e+00 2.07478500e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.905670574612852,0.41919527835090187,0.42717233483727163,80.34782546281612,0.546122898813111,0.37658913310855024,0.8102435454480524,0.08856431415514443,0.9026771085129446,0.02889280650668773,0.36122683570362324,0.28500060829394847,0.11357203622087916,0.29546050627055775 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003817580226915014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9184,0.41931803,0.42687777,80.4693,0.45368701,0.87641459,0.68974656,0.089244525,0.90268233,0.97174684,0.36109212,0.78502719,0.38626641,0.29545704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19184e+01 -5.56159e-07 -5.67681e-04] (Cartesian), [-9.99998399e-01 -9.99998621e-01 -2.70526304e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.918415492928068,0.4193133053705278,0.42687663519073976,80.46934329949656,0.5463128783864968,0.6235868951462129,0.18974644876516675,0.9107527693368875,0.097319160517221,0.9717467313510668,0.6389051745806398,0.7149743000703808,0.8862662987410939,0.7045402588534198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.37155802e-16 -2.42155232e-18] [ 0.00000000e+00 1.00000000e+00 -7.77737567e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.918415492928068,0.4193133053705278,0.42687663519073976,80.46934329949656,0.5463128783864968,0.6235868951462129,0.18974644876516675,0.9107527693368875,0.097319160517221,0.9717467313510668,0.6389051745806398,0.7149743000703808,0.8862662987410939,0.7045402588534198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037977312089268037 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0002,0.42032633,0.42503458,81.7787,0.44999578,0.87383416,0.689656,0.097289122,0.90305196,0.98160421,0.35836665,0.78388173,0.38495602,0.29721707 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.88428e-01 -4.46430e-07 -5.03918e+00] (Cartesian), [-1.43408849e-06 -1.61110136e-06 -9.99990140e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.000172960274089,0.42033061209347566,0.4250383169816431,81.7786862565446,0.5500041284752203,0.3738326368303162,0.8103439112138988,0.09729898130254844,0.903050440108923,0.018395702681274474,0.35837651291228934,0.28388021116021966,0.1150438941688117,0.2972269267188796 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.90854369e-07 -1.00000056e+00 -6.97760370e-08] [-9.99999730e-01 5.90854369e-07 5.23021961e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.000172960274089,0.42033061209347566,0.4250383169816431,81.7786862565446,0.5500041284752203,0.3738326368303162,0.8103439112138988,0.09729898130254844,0.903050440108923,0.018395702681274474,0.35837651291228934,0.28388021116021966,0.1150438941688117,0.2972269267188796 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003798246773334598 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0102,0.42023447,0.42481391,81.7875,0.44993966,0.87390867,0.68938539,0.097398932,0.90297394,0.98147701,0.35852388,0.78394542,0.38476264,0.29710354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14706e-05 -3.35245e-07 -9.78322e-06] (Cartesian), [-7.59766943e-07 -8.92612654e-07 -1.96408624e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.010180285431307,0.42023792400705856,0.42481299917717225,81.78752333904067,0.5500602712573873,0.3739078401734428,0.8106145459311717,0.09739696817345878,0.9029731167709851,0.01852292729721681,0.35852191323690086,0.28394459862626875,0.1152372930674588,0.2971015805258663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.97604329e-07 9.99999796e-01 -2.43498157e-08] [ 1.00000007e+00 1.97604329e-07 1.64153153e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.010180285431307,0.42023792400705856,0.42481299917717225,81.78752333904067,0.5500602712573873,0.3739078401734428,0.8106145459311717,0.09739696817345878,0.9029731167709851,0.01852292729721681,0.35852191323690086,0.28394459862626875,0.1152372930674588,0.2971015805258663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003798747498612096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0204,0.42014409,0.42457822,81.7969,0.44988891,0.87398509,0.68910989,0.09750821,0.902894,0.98134853,0.35867679,0.78401196,0.38457295,0.29698675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24138e+01 -3.71133e-07 -2.37756e+00] (Cartesian), [-0.99999933 -0.99999948 -0.49999556] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.020425800389205,0.42014040677712383,0.4245795897914258,81.79694808641086,0.44988883298606763,0.3739856864904554,0.1891098146519442,0.09751264785437597,0.902894594906049,0.9813484554408894,0.35868122752198395,0.2840125513488998,0.8845728803910092,0.29699119203085256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.85120106e-07 -1.00000063e+00 -6.17331390e-08] [-1.00000009e+00 3.85120106e-07 1.75872569e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.020425800389205,0.42014040677712383,0.4245795897914258,81.79694808641086,0.44988883298606763,0.3739856864904554,0.1891098146519442,0.09751264785437597,0.902894594906049,0.9813484554408894,0.35868122752198395,0.2840125513488998,0.8845728803910092,0.29699119203085256 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037992304237371532 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0309,0.42003508,0.42434066,81.807,0.44984429,0.87406358,0.68882915,0.097616838,0.90281203,0.98121892,0.35882474,0.78408166,0.38438732,0.29686631 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24243e+01 4.58286e-07 -2.37673e+00] (Cartesian), [-1.00000002 -0.99999984 -0.50000888] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.030927507150382,0.420037463954974,0.42433747717882364,81.8070419572003,0.4498443768814159,0.37406364358327115,0.18882924519621025,0.09760795998013982,0.9028120949848333,0.9812190139840573,0.35881586171699964,0.28408172190240233,0.8843874096617366,0.29685743371809625 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.97217124e-07 1.00000065e+00 9.36534493e-08] [ 9.99999395e-01 -8.97217124e-07 -9.08223344e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.030927507150382,0.420037463954974,0.42433747717882364,81.8070419572003,0.4498443768814159,0.37406364358327115,0.18882924519621025,0.09760795998013982,0.9028120949848333,0.9812190139840573,0.35881586171699964,0.28408172190240233,0.8843874096617366,0.29685743371809625 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037996924290794962 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0417,0.4199324,0.42408464,81.8179,0.44980604,0.87414429,0.68854292,0.097724602,0.90272792,0.98108805,0.35896718,0.78415482,0.38420615,0.29674184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24350e+01 -4.49589e-07 -2.37566e+00] (Cartesian), [-0.99999703 -0.9999972 -0.49999457] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.04170511415971,0.4199286266834844,0.4240859296469851,81.81787077940349,0.4498059474361147,0.3741471699192509,0.1885428293169967,0.09773003710368244,0.9027308071159827,0.9810879622058704,0.3589726187810407,0.28415770759391634,0.884206059573475,0.29674727552130875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.39174586e-07 1.00000050e+00 4.45055691e-08] [ 1.00000016e+00 -2.39174586e-07 -4.58098928e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.04170511415971,0.4199286266834844,0.4240859296469851,81.81787077940349,0.4498059474361147,0.3741471699192509,0.1885428293169967,0.09773003710368244,0.9027308071159827,0.9810879622058704,0.3589726187810407,0.28415770759391634,0.884206059573475,0.29674727552130875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038001288955478887 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0528,0.41981116,0.42382683,81.8295,0.44977446,0.87422741,0.68825089,0.097831198,0.90264154,0.98095577,0.35910363,0.78423182,0.38402992,0.29661295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25599e-05 -2.20432e-07 -1.98654e-05] (Cartesian), [-7.39588846e-07 -8.26717515e-07 -3.95915437e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.052779557534375,0.41981344343576404,0.42382411516012275,81.82951026153056,0.5502254975799996,0.37422663093985387,0.8117490627690738,0.09782723902499901,0.9026407555122926,0.019044182407493445,0.35909967380119334,0.28423103897043167,0.11597003948261454,0.2966089870471009 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.01283571e-17 2.86450009e-18] [0.00000000e+00 1.00000000e+00 1.42333118e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.052779557534375,0.41981344343576404,0.42382411516012275,81.82951026153056,0.5502254975799996,0.37422663093985387,0.8117490627690738,0.09782723902499901,0.9026407555122926,0.019044182407493445,0.35909967380119334,0.28423103897043167,0.11597003948261454,0.2966089870471009 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038005348300439454 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0642,0.419688,0.42355067,81.842,0.44974992,0.87431319,0.68795275,0.097936276,0.90255272,0.98082193,0.35923346,0.78431307,0.38385916,0.29647915 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94179e-01 -2.46737e-07 -2.52432e+00] (Cartesian), [-9.26563560e-07 -1.02402585e-06 -5.00002304e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.064175435949217,0.419691366038534,0.42355107346785,81.84204828694371,0.4497498713762934,0.6256858317322216,0.8120472049729404,0.902061419726885,0.09744630205401927,0.019178025275050515,0.6407642387325057,0.7156859593622444,0.11614079521538029,0.7035185490998699 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.19137891e-17 5.33002135e-18] [ 0.00000000e+00 1.00000000e+00 -1.36511727e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.064175435949217,0.419691366038534,0.42355107346785,81.84204828694371,0.4497498713762934,0.6256858317322216,0.8120472049729404,0.902061419726885,0.09744630205401927,0.019178025275050515,0.6407642387325057,0.7156859593622444,0.11614079521538029,0.7035185490998699 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003797613456314013 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0824,0.41889856,0.4232189,82.0795,0.45049118,0.87392742,0.68784445,0.0993146,0.90258834,0.98082583,0.36017576,0.78436341,0.38353734,0.29662196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.78718e-01 -1.88948e-07 -5.05385e+00] (Cartesian), [-1.20624040e-06 -1.28090385e-06 -9.99992128e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.08238102766729,0.4189013017487778,0.4232220686212408,82.07952563386323,0.5495087868418461,0.37392617680218,0.8121555170683877,0.09932247257173277,0.9025870938319143,0.019174137495626332,0.36018363332169123,0.2843621660107325,0.11646261898095042,0.29662983489470207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.55588217e-16 4.46094130e-18] [ 0.00000000e+00 -1.00000000e+00 7.66852275e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.08238102766729,0.4189013017487778,0.4232220686212408,82.07952563386323,0.5495087868418461,0.37392617680218,0.8121555170683877,0.09932247257173277,0.9025870938319143,0.019174137495626332,0.36018363332169123,0.2843621660107325,0.11646261898095042,0.29662983489470207 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003567142041862779 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5851,0.35383619,0.39682446,98.0259,0.60160593,0.85343724,0.70072909,0.18939349,0.9012105,0.98303162,0.46126944,0.78210921,0.39486293,0.33909964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76745e-02 -4.63971e-07 -2.69531e+00] (Cartesian), [-1.50018054e-06 -1.69322346e-06 -5.00001958e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.585053507413074,0.3538389039494653,0.39682501720394464,98.02591084255526,0.6016058293116486,0.6465611659427477,0.7992708122773768,0.8106045566253206,0.09878790522041214,0.016968285723702094,0.5387286041173562,0.7178891976556072,0.10513696921113297,0.6608983983061263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.62620768e-07 -1.00000052e+00 4.88152967e-08] [-9.99999955e-01 3.62620768e-07 -2.26066536e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.585053507413074,0.3538389039494653,0.39682501720394464,98.02591084255526,0.6016058293116486,0.6465611659427477,0.7992708122773768,0.8106045566253206,0.09878790522041214,0.016968285723702094,0.5387286041173562,0.7178891976556072,0.10513696921113297,0.6608983983061263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003565643035658776 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.612,0.35283573,0.39747282,98.083,0.60233435,0.85329817,0.70029269,0.1888218,0.90106336,0.98331473,0.46011339,0.78208091,0.39458306,0.33919019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.69672e-06 7.94512e-07 -1.47393e-05] (Cartesian), [-5.03114420e-07 -1.72258243e-07 -2.85217248e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.611992346674393,0.3528332565803053,0.3974701871361324,98.08301139411503,0.39766581996415007,0.3532978299537137,0.7997074759008569,0.18881894475355354,0.9010630184128179,0.016685438075091076,0.46011054006952445,0.28208056955456606,0.10541710270515256,0.33918733882556973 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.51082200e-07 9.99999956e-01 1.08938765e-08] [ 1.00000019e+00 1.51082200e-07 -1.91413410e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.611992346674393,0.3528332565803053,0.3974701871361324,98.08301139411503,0.39766581996415007,0.3532978299537137,0.7997074759008569,0.18881894475355354,0.9010630184128179,0.016685438075091076,0.46011054006952445,0.28208056955456606,0.10541710270515256,0.33918733882556973 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00356420772864036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6393,0.35181424,0.39815093,98.144,0.60302375,0.85315444,0.69984593,0.18824099,0.90091784,0.98358857,0.45893281,0.78205497,0.39429392,0.33929505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35343e+01 4.18276e-07 -3.37034e+00] (Cartesian), [-1.00000193 -1.00000175 -0.99998944] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.63930854978053,0.3518125269055771,0.39815433708702935,98.1439823844443,0.3969763352898079,0.3531526011466788,0.8001541556242963,0.18825154598733485,0.9009160006291481,0.016411516540320553,0.4589433696066343,0.28205312496109936,0.10570616933927218,0.33930560590719794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.60984937e-07 9.99999416e-01 5.89429687e-08] [ 1.00000013e+00 4.60984937e-07 -3.36058270e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.63930854978053,0.3518125269055771,0.39815433708702935,98.1439823844443,0.3969763352898079,0.3531526011466788,0.8001541556242963,0.18825154598733485,0.9009160006291481,0.016411516540320553,0.4589433696066343,0.28205312496109936,0.10570616933927218,0.33930560590719794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00356283174014271 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6671,0.35077668,0.3988776,98.2093,0.60368073,0.85300436,0.69938615,0.1876504,0.90077391,0.98385057,0.45772378,0.78203146,0.39399231,0.33941532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35335e+01 -7.30958e-07 -6.52055e-01] (Cartesian), [-0.99999868 -0.99999898 -0.49999657] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.66712189338398,0.3507735466763033,0.3988786065828821,98.20927953339691,0.6036805761029823,0.35300553468174023,0.19938599758597633,0.18765383087204301,0.9007750823089857,0.9838504131697374,0.4577272172261586,0.28203262774546967,0.8939921570545496,0.3394187538056159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.67075255e-07 -9.99999598e-01 -6.08742386e-08] [-1.00000064e+00 -6.67075255e-07 7.44498160e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.66712189338398,0.3507735466763033,0.3988786065828821,98.20927953339691,0.6036805761029823,0.35300553468174023,0.19938599758597633,0.18765383087204301,0.9007750823089857,0.9838504131697374,0.4577272172261586,0.28203262774546967,0.8939921570545496,0.3394187538056159 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035615035891090542 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6956,0.34972546,0.3996393,98.2801,0.60434411,0.85284201,0.69892987,0.18707017,0.90063663,0.98414186,0.45646831,0.78201091,0.39367873,0.33955609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35823e+01 -2.94141e-07 -3.38495e+00] (Cartesian), [-0.99999892 -0.99999904 -0.9999953 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.695640380293582,0.3497234094414986,0.39964006446723316,98.28010348710102,0.395655829257353,0.6471590115179691,0.19892980755483314,0.8129345271558748,0.09936438699744299,0.9841418001027816,0.5435363847495069,0.717990110963526,0.89367866461271,0.6604486103766383 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.02667771e-16 -7.12500939e-18] [ 0.00000000e+00 -1.00000000e+00 6.75277842e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.695640380293582,0.3497234094414986,0.39964006446723316,98.28010348710102,0.395655829257353,0.6471590115179691,0.19892980755483314,0.8129345271558748,0.09936438699744299,0.9841418001027816,0.5435363847495069,0.717990110963526,0.89367866461271,0.6604486103766383 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035598928515095316 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.729,0.34892563,0.40029135,98.3885,0.60619469,0.85252706,0.69912262,0.18717294,0.90066113,0.98592363,0.4547619,0.7819954,0.3935325,0.33985954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36087e+01 6.00610e-07 -3.38772e+00] (Cartesian), [-0.99999707 -0.99999682 -0.99999024] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.729045579199951,0.3489266821632496,0.40029350876868014,98.38851938253117,0.39380543190045336,0.6474759990516648,0.19912274296623667,0.8128368173190235,0.09934192523370267,0.9859237504964545,0.5452478553254705,0.7180076574852163,0.8935326246792852,0.660150214052057 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.80786794e-07 -1.00000057e+00 7.88220544e-08] [-9.99999346e-01 7.80786794e-07 -8.37646514e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.729045579199951,0.3489266821632496,0.40029350876868014,98.38851938253117,0.39380543190045336,0.6474759990516648,0.19912274296623667,0.8128368173190235,0.09934192523370267,0.9859237504964545,0.5452478553254705,0.7180076574852163,0.8935326246792852,0.660150214052057 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003558633349144291 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7636,0.34809207,0.40099974,98.5013,0.6080385,0.85220534,0.69935289,0.18722967,0.9006738,0.98771548,0.4529907,0.78197058,0.3934094,0.34017504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36170e+01 -5.42176e-07 -6.31348e-01] (Cartesian), [-0.99999622 -0.99999644 -0.50000279] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.763619251332655,0.34808972847290764,0.4009976885695794,98.50134050140875,0.6080383901201536,0.352209011009577,0.1993527756133535,0.18722688571401314,0.9006774647083653,0.9877153701239535,0.4529879161440242,0.28197425015931676,0.8934092902937127,0.3401722531845781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.29770243e-17 -1.71476623e-17] [ 0.00000000e+00 -1.00000000e+00 -1.27389267e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.763619251332655,0.34808972847290764,0.4009976885695794,98.50134050140875,0.6080383901201536,0.352209011009577,0.1993527756133535,0.18722688571401314,0.9006774647083653,0.9877153701239535,0.4529879161440242,0.28197425015931676,0.8934092902937127,0.3401722531845781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003557753932896715 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7998,0.34720068,0.4017522,98.619,0.60989776,0.85187338,0.69962573,0.18723905,0.90067284,0.98953612,0.45113062,0.78193468,0.39330719,0.34050192 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66124e-02 9.72057e-07 -2.77202e+00] (Cartesian), [-1.49243951e-06 -1.08668431e-06 -5.00007900e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.799769581019824,0.34720485886512326,0.40174999034760445,98.61903137990514,0.6098979622355101,0.3518720898571508,0.19962593081922797,0.18723114765901938,0.9006715553737066,0.9895363223711302,0.4511227166378531,0.2819333888068076,0.8933073961633334,0.34049402102791504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.66762818e-07 -1.00000009e+00 -1.07694774e-08] [-1.00000051e+00 -2.66762818e-07 4.65637089e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.799769581019824,0.34720485886512326,0.40174999034760445,98.61903137990514,0.6098979622355101,0.3518720898571508,0.19962593081922797,0.18723114765901938,0.9006715553737066,0.9895363223711302,0.4511227166378531,0.2819333888068076,0.8933073961633334,0.34049402102791504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003557503263880394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8319,0.34635155,0.40265618,98.7401,0.61095921,0.85158986,0.69970628,0.18710746,0.90064227,0.99064493,0.44957009,0.78192104,0.39308716,0.34084429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36888e+01 7.07825e-08 -3.39788e+00] (Cartesian), [-0.99999917 -0.99999914 -0.9999893 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.831908336555905,0.3463514952490548,0.4026592649131082,98.74006109804037,0.3890408024344285,0.6484109845172765,0.19970629746386726,0.8129032452544369,0.09935857508529122,0.9906449410640088,0.5504406127388934,0.7180798043441241,0.8930871745200358,0.6591664155601937 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.06612697e-16 2.70052729e-17] [ 0.00000000e+00 1.00000000e+00 -1.72386270e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.831908336555905,0.3463514952490548,0.4026592649131082,98.74006109804037,0.3890408024344285,0.6484109845172765,0.19970629746386726,0.8129032452544369,0.09935857508529122,0.9906449410640088,0.5504406127388934,0.7180798043441241,0.8930871745200358,0.6591664155601937 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003557727524913953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8567,0.34558733,0.40379744,98.8667,0.61077138,0.85137649,0.69939778,0.1868085,0.90059471,0.99059517,0.44849004,0.78196066,0.39260824,0.34121528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36820e+01 2.21068e-07 2.19354e+00] (Cartesian), [-9.99998376e-01 -9.99998284e-01 -3.11588272e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.85674772941866,0.3455869076985518,0.40379352304862925,98.86674175521395,0.3892286645590751,0.6486251756961643,0.19939782610313092,0.8131883828580846,0.09940695854345183,0.9905952171910514,0.5515068393330336,0.71804101335518,0.8926082873782338,0.6587816042137704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.80309648e-17 -2.63541515e-17] [ 0.00000000e+00 -1.00000000e+00 1.36430166e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.85674772941866,0.3455869076985518,0.40379352304862925,98.86674175521395,0.3892286645590751,0.6486251756961643,0.19939782610313092,0.8131883828580846,0.09940695854345183,0.9905952171910514,0.5515068393330336,0.71804101335518,0.8926082873782338,0.6587816042137704 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00355793882864227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8823,0.34479877,0.40502654,99.0061,0.61039238,0.85113891,0.69894411,0.18647272,0.90056393,0.99031179,0.44728411,0.78201848,0.39197825,0.34162424 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37223e+01 -4.06812e-08 -3.40508e+00] (Cartesian), [-1.00000167 -1.00000169 -0.99999414] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.88230872238889,0.3447982465292362,0.40502901797218344,99.00612752398696,0.38960761061287474,0.6488594032464778,0.19894410631612972,0.8135331408262254,0.09943438419722184,0.990311786195384,0.5527217546926793,0.7179798368293515,0.891978246360593,0.6583816215923364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.63283204e-17 -1.43318448e-17] [ 0.00000000e+00 -1.00000000e+00 -1.54772057e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.88230872238889,0.3447982465292362,0.40502901797218344,99.00612752398696,0.38960761061287474,0.6488594032464778,0.19894410631612972,0.8135331408262254,0.09943438419722184,0.990311786195384,0.5527217546926793,0.7179798368293515,0.891978246360593,0.6583816215923364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003557838464097574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9099,0.34397084,0.40639401,99.1649,0.60988281,0.85084733,0.69827447,0.18611042,0.90057018,0.98978678,0.44576747,0.78210367,0.39111058,0.34209112 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37336e+01 -8.80720e-07 -5.81699e-01] (Cartesian), [-0.99999755 -0.99999791 -0.49999752] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.909933925008584,0.3439667513317485,0.406393518466533,99.16485368344964,0.6098826293771035,0.3508495969386374,0.1982742869624219,0.18611289997970015,0.9005724538610087,0.9897865910367386,0.44576995592059365,0.2821059353236952,0.8911103974270876,0.34209360832663527 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.69020671e-17 1.25030958e-17] [ 0.00000000e+00 -1.00000000e+00 -2.80162297e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.909933925008584,0.3439667513317485,0.406393518466533,99.16485368344964,0.6098826293771035,0.3508495969386374,0.1982742869624219,0.18611289997970015,0.9005724538610087,0.9897865910367386,0.44576995592059365,0.2821059353236952,0.8911103974270876,0.34209360832663527 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003556352443442881 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9337,0.34344072,0.40752995,99.211,0.60889674,0.85055988,0.69748615,0.18571414,0.90049537,0.98890116,0.44424997,0.78224315,0.38996873,0.34236183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55628e-03 -4.32072e-07 -2.83920e+00] (Cartesian), [-8.95808286e-07 -1.07638676e-06 -5.00002897e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.93366589574167,0.3434430648909079,0.4075296778792647,99.21096382845582,0.6088966506890161,0.6494391329344453,0.8025137559893503,0.8142829641226166,0.09950364324234551,0.011098749538358054,0.5557471284368569,0.7177558670546604,0.11003118006351272,0.6576352780905743 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.42641551e-17 5.42124769e-18] [ 0.00000000e+00 -1.00000000e+00 1.26686832e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.93366589574167,0.3434430648909079,0.4075296778792647,99.21096382845582,0.6088966506890161,0.6494391329344453,0.8025137559893503,0.8142829641226166,0.09950364324234551,0.011098749538358054,0.5557471284368569,0.7177558670546604,0.11003118006351272,0.6576352780905743 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035534366421991355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9542,0.3432085,0.40835017,99.1335,0.607429,0.85028591,0.69667849,0.18529313,0.90030589,0.98772378,0.44280987,0.78242504,0.38866029,0.34242744 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59049e-02 3.43591e-07 -5.69818e+00] (Cartesian), [-4.16615283e-07 -2.73129011e-07 -9.99998372e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.954193499217526,0.34320743008879534,0.4083512415578789,99.13354076294384,0.3925710737845405,0.35028556209981865,0.8033215851735644,0.18529475491812786,0.9003055443001198,0.012276290479032476,0.4428114989993346,0.2824246986814525,0.11133978237603812,0.34242906496072023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.58857104e-16 1.28707537e-17] [ 0.00000000e+00 -1.00000000e+00 1.18627890e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.954193499217526,0.34320743008879534,0.4083512415578789,99.13354076294384,0.3925710737845405,0.35028556209981865,0.8033215851735644,0.18529475491812786,0.9003055443001198,0.012276290479032476,0.4428114989993346,0.2824246986814525,0.11133978237603812,0.34242906496072023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035483682477231195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9782,0.34301985,0.40909416,99.0111,0.60552974,0.84991159,0.6955272,0.18485871,0.90009852,0.98603684,0.44082588,0.78267727,0.3869233,0.34248254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14501e-02 2.34345e-07 -2.85918e+00] (Cartesian), [-1.49291528e-07 -5.15422003e-08 -5.00001654e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.97819474618063,0.34302108718560553,0.40909341162394053,99.01107202116454,0.6055297925047252,0.34991148484386314,0.19552724592096907,0.18485706092248422,0.9000984167906323,0.9860368924094912,0.4408242229925343,0.28267717083451216,0.886923353199997,0.3424808874790841 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.60398413e-07 -9.99999425e-01 -4.71304378e-08] [-9.99999678e-01 -1.60398413e-07 -1.03485956e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.97819474618063,0.34302108718560553,0.40909341162394053,99.01107202116454,0.6055297925047252,0.34991148484386314,0.19552724592096907,0.18485706092248422,0.9000984167906323,0.9860368924094912,0.4408242229925343,0.28267717083451216,0.886923353199997,0.3424808874790841 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034623700012107856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0925,0.34351605,0.41150257,98.0358,0.59124617,0.84661848,0.68242034,0.18297728,0.90004485,0.96664985,0.41884981,0.78486397,0.37162207,0.34186266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.00128 -2.4205 -1.82401] (Cartesian), [-4.12880743e-06 -9.99995648e-01 -5.00006007e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.092505408755592,0.3435188361436091,0.411499895424639,98.03582128039835,0.5912504098208866,0.34661859504412096,0.18242458435111755,0.1829712760978901,0.9000449568876789,0.9666540920740582,0.4188438005305892,0.2848640768767372,0.8716263065411669,0.3418566491082067 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.54830870e-07 -9.99999276e-01 -6.78171381e-08] [-9.99999994e-01 -4.54830870e-07 2.57921060e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.092505408755592,0.3435188361436091,0.411499895424639,98.03582128039835,0.5912504098208866,0.34661859504412096,0.18242458435111755,0.1829712760978901,0.9000449568876789,0.9666540920740582,0.4188438005305892,0.2848640768767372,0.8716263065411669,0.3418566491082067 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0026745234442584294 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.8266,0.37169735,0.85947965,158.2758,0.33617473,0.39674092,0.59995906,0.46428761,0.3609931,0.663414,0.54404425,0.11267438,0.072970395,0.17634449 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-11.2542 1.65652 -1.04351] (Cartesian), [-0.99999589 -0.49999483 -0.50000751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.551949270592816,0.4260601552005184,0.43168896687194064,104.47137179732809,0.4138258005603709,0.8175513276881266,0.15004146629766038,0.670798255869741,0.43305579239680836,0.5865865354404809,0.8220505453223499,0.313674752816705,0.17703013595306055,0.9509882255930877 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.82434403e-18 -3.52032621e-17] [ 0.00000000e+00 -1.00000000e+00 3.24571968e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.551949270592816,0.4260601552005184,0.43168896687194064,104.47137179732809,0.4138258005603709,0.8175513276881266,0.15004146629766038,0.670798255869741,0.43305579239680836,0.5865865354404809,0.8220505453223499,0.313674752816705,0.17703013595306055,0.9509882255930877 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0026728836428855534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.8454,0.37129456,0.85972856,158.2969,0.33616775,0.39691072,0.59979252,0.46458371,0.36095178,0.66341577,0.54402707,0.11280532,0.073143256,0.17666682 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-11.2696 1.65648 -1.04498] (Cartesian), [-0.99999615 -0.49999487 -0.5000069 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.571570267746814,0.4255128315615627,0.43119035524597743,104.44815446723307,0.4138328933740213,0.8176774765136441,0.15020812385499452,0.6707553676931961,0.43307977947029275,0.5865848727323725,0.8221166102799053,0.3138659885162123,0.1768573866853488,0.9510492787416613 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.87308838e-17 1.58196346e-17] [0.00000000e+00 1.00000000e+00 1.58196346e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.571570267746814,0.4255128315615627,0.43119035524597743,104.44815446723307,0.4138328933740213,0.8176774765136441,0.15020812385499452,0.6707553676931961,0.43307977947029275,0.5865848727323725,0.8221166102799053,0.3138659885162123,0.1768573866853488,0.9510492787416613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002671062608841358 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.8653,0.37086979,0.86000235,158.3192,0.33616162,0.39709733,0.59961317,0.4649163,0.36091664,0.66341687,0.54402182,0.11295111,0.073314563,0.17702202 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-11.4648 -1.65643 2.30637] (Cartesian), [-4.99996706e-01 -9.99995702e-01 -3.10808529e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.592732648078051,0.4249244475892558,0.4306500985551246,104.42461285542775,0.08616212530782985,0.31782277270084713,0.8496136698146132,0.6707185412283798,0.4331089722988408,0.9134173758455548,0.8221854275826548,0.8140747086982438,0.8233150652972536,0.951116697938049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.82897078e-17 2.23925377e-17] [ 0.00000000e+00 1.00000000e+00 -1.95180568e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.592732648078051,0.4249244475892558,0.4306500985551246,104.42461285542775,0.08616212530782985,0.31782277270084713,0.8496136698146132,0.6707185412283798,0.4331089722988408,0.9134173758455548,0.8221854275826548,0.8140747086982438,0.8233150652972536,0.951116697938049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002669001415344929 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.8867,0.37042048,0.86030962,158.3433,0.33615682,0.39730629,0.59941665,0.46529775,0.36088956,0.66341688,0.5440321,0.11311551,0.073484911,0.17741937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-11.3042 1.6564 -1.04777] (Cartesian), [-0.99999897 -0.4999957 -0.50000528] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.615920736657822,0.4242821634183822,0.4300550574737203,104.40049049425866,0.41384481597324774,0.8179941291199693,0.15058498962547634,0.670679890588155,0.43314520879796925,0.5865847584328883,0.8222477008280524,0.31430653127525865,0.17651672552252384,0.9511830733180229 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.62783070e-18 3.75983275e-17] [ 0.00000000e+00 1.00000000e+00 2.37205397e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.615920736657822,0.4242821634183822,0.4300550574737203,104.40049049425866,0.41384481597324774,0.8179941291199693,0.15058498962547634,0.670679890588155,0.43314520879796925,0.5865847584328883,0.8222477008280524,0.31430653127525865,0.17651672552252384,0.9511830733180229 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002666601432134741 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.9103,0.36992122,0.86066118,158.3698,0.33615407,0.39754676,0.5991957,0.46574866,0.36087358,0.66341513,0.54406388,0.11330484,0.073655066,0.17787445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-11.3243 1.65635 -1.04913] (Cartesian), [-0.99999521 -0.49999311 -0.50000801] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.641945008582653,0.4235644728789966,0.4293832649746976,104.37535800186754,0.413846983088781,0.8182077404860799,0.15080534566728648,0.6706471273347996,0.43319613952007985,0.5865859205782264,0.8223087041392239,0.3145754565657708,0.1763459836416374,0.9512567673445038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.76200861e-16 -1.90134495e-17] [ 0.00000000e+00 -1.00000000e+00 3.75134660e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.641945008582653,0.4235644728789966,0.4293832649746976,104.37535800186754,0.413846983088781,0.8182077404860799,0.15080534566728648,0.6706471273347996,0.43319613952007985,0.5865859205782264,0.8223087041392239,0.3145754565657708,0.1763459836416374,0.9512567673445038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002663671183680238 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.9373,0.36935325,0.86108835,158.4002,0.3361547,0.39783615,0.59893636,0.46630871,0.36087445,0.66341042,0.54412859,0.11353109,0.073826213,0.17841727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66361 -1.6563 -2.58597] (Cartesian), [-6.12403749e-07 -5.00002241e-01 -5.00000857e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.672372924900346,0.42272975810497104,0.4285922573007392,104.3483592162739,0.4138444812679438,0.8184711335448431,0.15106283012441535,0.6706355550146457,0.4332527147194909,0.586588764537705,0.8223788341046048,0.31488475080727274,0.1761729726492386,0.9513542309157612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.64889998e-17 2.83787702e-17] [ 0.00000000e+00 -1.00000000e+00 8.29377316e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.672372924900346,0.42272975810497104,0.4285922573007392,104.3483592162739,0.4138444812679438,0.8184711335448431,0.15106283012441535,0.6706355550146457,0.4332527147194909,0.586588764537705,0.8223788341046048,0.31488475080727274,0.1761729726492386,0.9513542309157612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002659726606053075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.9709,0.36865154,0.86164299,158.4383,0.33616175,0.39821888,0.59860362,0.46707953,0.36090614,0.66340009,0.54425505,0.11382463,0.074001221,0.17912398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67343 -1.65625 -2.58662] (Cartesian), [ 2.44232060e-07 -5.00001811e-01 -5.00003783e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.711185753351517,0.42167235961707816,0.4275743119605045,104.31727180113323,0.41383721930781836,0.8188598643739762,0.15139534915985756,0.6706379805562628,0.43334812802471756,0.5865988792956374,0.8224389877769653,0.3152985700036164,0.1759977515203994,0.9514709436312758 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.87531442e-18 1.43061596e-17] [ 0.00000000e+00 1.00000000e+00 1.79707916e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.711185753351517,0.42167235961707816,0.4275743119605045,104.31727180113323,0.41383721930781836,0.8188598643739762,0.15139534915985756,0.6706379805562628,0.43334812802471756,0.5865988792956374,0.8224389877769653,0.3152985700036164,0.1759977515203994,0.9514709436312758 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0026511694762815065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=18.0348,0.36732872,0.86279304,158.5118,0.33619689,0.39901764,0.59793841,0.46881008,0.36106989,0.66336503,0.54465597,0.11440422,0.074198267,0.18055434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51335 1.65617 -5.94148] (Cartesian), [-4.99998145e-01 -2.99679551e-06 -9.99987409e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.787889934185383,0.41960922617866064,0.42553114056045677,104.26475102617843,0.08619446705596445,0.3197918630228178,0.8479359891197893,0.6707873807992772,0.4335855136220008,0.9133626051683129,0.8225287898641995,0.8161495506047094,0.8241958414247297,0.9517584912087125 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.25453990e-17 -1.71752202e-17] [ 0.00000000e+00 1.00000000e+00 -9.38725226e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.787889934185383,0.41960922617866064,0.42553114056045677,104.26475102617843,0.08619446705596445,0.3197918630228178,0.8479359891197893,0.6707873807992772,0.4335855136220008,0.9133626051683129,0.8225287898641995,0.8161495506047094,0.8241958414247297,0.9517584912087125 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0018978231977854882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=24.0462,0.27750746,0.92344321,163.4922,0.32697502,0.44802218,0.58697689,0.61871477,0.35069492,0.6729094,0.57312404,0.13945534,0.03957154,0.27574674 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-16.4801 1.66825 -1.28429] (Cartesian), [-1.00000194 -0.50000147 -0.49999386] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=22.421945506401848,0.2976099370159854,0.30707676602297684,100.65244971560023,0.42302520887790807,0.5793057002516804,0.3369771220673877,0.27733572074160096,0.5275691733088239,0.4229096308828083,0.12827193268663128,0.6137068973437914,0.7895717723745163,0.003170075428706065 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.96677996e-18 7.63660065e-18] [ 0.00000000e+00 -1.00000000e+00 1.71623696e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=22.421945506401848,0.2976099370159854,0.30707676602297684,100.65244971560023,0.42302520887790807,0.5793057002516804,0.3369771220673877,0.27733572074160096,0.5275691733088239,0.4229096308828083,0.12827193268663128,0.6137068973437914,0.7895717723745163,0.003170075428706065 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.607941275240181,0.4092279382843012,0.4354640350572624,77.96480500319309,0.449913133341058,0.3764518764358704,0.19443872803177323,0.08719497796412501,0.9006272630699088,0.9407536732204674,0.3900308559762373,0.2858589821150852,0.8955253257301256,0.3069607565916632 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.004225063403345997 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 6.210042440491432e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.607941275240181,0.4092279382843012,0.4354640350572624,77.96480500319309,0.449913133341058,0.3764518764358704,0.19443872803177323,0.08719497796412501,0.9006272630699088,0.9407536732204674,0.3900308559762373,0.2858589821150852,0.8955253257301256,0.3069607565916632 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038218396044121337 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6036,0.40918336,0.43548554,77.9257,0.55007963,0.62350821,0.19446994,0.91295768,0.59942418,0.44017468,0.60945063,0.71415193,0.89577978,0.69285884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21312e+01 -2.96428e-07 -2.47490e+00] (Cartesian), [-0.99999337 -0.9999935 -0.49999512] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603622497736591,0.40918406070794144,0.4354868535210839,77.92570626769977,0.5500795717981484,0.3764983562588262,0.8055299953772592,0.0870472000395297,0.900582385720418,0.059825257121994116,0.3905542519663834,0.2858546376284954,0.10422016130195057,0.30714604357550757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.99874104e-07 9.99999319e-01 -1.25790974e-07] [ 1.00000032e+00 6.99874105e-07 9.26546605e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603622497736591,0.40918406070794144,0.4354868535210839,77.92570626769977,0.5500795717981484,0.3764983562588262,0.8055299953772592,0.0870472000395297,0.900582385720418,0.059825257121994116,0.3905542519663834,0.2858546376284954,0.10422016130195057,0.30714604357550757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038218189159982077 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6031,0.40917513,0.43548707,77.921,0.55007884,0.62350317,0.19447458,0.9129754,0.5994301,0.44010322,0.60938548,0.71415318,0.89581154,0.69283563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05548e+00 5.71617e-07 -4.94152e+00] (Cartesian), [-1.08099400e-06 -8.40198512e-07 -9.99991998e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603090593730093,0.4091787870641067,0.4354894165212498,77.92098668885477,0.44992127680535765,0.376495870207489,0.19447469597490208,0.08703259869864777,0.900568941940326,0.940103341378194,0.39062251706707385,0.2858458562447719,0.8958116638671546,0.3071723689825596 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.33377194e-07 -1.00000028e+00 -7.44608446e-08] [-9.99999523e-01 5.33377194e-07 9.20832553e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603090593730093,0.4091787870641067,0.4354894165212498,77.92098668885477,0.44992127680535765,0.376495870207489,0.19447469597490208,0.08703259869864777,0.900568941940326,0.940103341378194,0.39062251706707385,0.2858458562447719,0.8958116638671546,0.3071723689825596 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821796748215535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6025,0.40917044,0.43549235,77.9157,0.55007806,0.62349748,0.19447989,0.91299553,0.59943681,0.44002281,0.60931235,0.7141546,0.89584724,0.69280989 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.27832e-01 3.82100e-07 -2.47065e+00] (Cartesian), [-4.23331681e-07 -2.62360222e-07 -5.00000999e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.602490355300517,0.4091729705468197,0.43549241850915493,77.91570834505943,0.5500781436625637,0.623497132369188,0.1944799681473796,0.9129945324376543,0.09943646408749851,0.9400228858951221,0.6093113461877879,0.7141542594259405,0.8958473160731595,0.6928088949689659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.39845406e-07 -1.00000030e+00 -6.76606684e-08] [-9.99999675e-01 4.39845406e-07 6.97392744e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.602490355300517,0.4091729705468197,0.43549241850915493,77.91570834505943,0.5500781436625637,0.623497132369188,0.1944799681473796,0.9129945324376543,0.09943646408749851,0.9400228858951221,0.6093113461877879,0.7141542594259405,0.8958473160731595,0.6928088949689659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821774170970368 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6018,0.40916927,0.43549277,77.9098,0.55007704,0.62349106,0.19448608,0.91301829,0.59944428,0.43993228,0.60923003,0.71415625,0.89588747,0.69278102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21297e+01 4.14845e-07 -2.47610e+00] (Cartesian), [-0.99999741 -0.99999724 -0.49998986] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.601817804618115,0.40916635353185526,0.4354955381996769,77.90981507050469,0.5500771269917105,0.3765116096866681,0.805514006577711,0.08699185500081996,0.9005583971335136,0.06006780472545898,0.3907801119175698,0.2858464223092485,0.10411262091787148,0.3072291195954393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.28000915e-16 -1.09384215e-17] [ 0.00000000e+00 -1.00000000e+00 -1.82903866e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.601817804618115,0.40916635353185526,0.4354955381996769,77.90981507050469,0.5500771269917105,0.3765116096866681,0.805514006577711,0.08699185500081996,0.9005583971335136,0.06006780472545898,0.3907801119175698,0.2858464223092485,0.10411262091787148,0.3072291195954393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821751901689136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6011,0.40915948,0.43550181,77.9032,0.55007604,0.62348382,0.19449327,0.91304421,0.59945267,0.43983021,0.60913741,0.71415815,0.89593267,0.69274896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.47796e-05 -3.40042e-07 -2.58379e-05] (Cartesian), [-1.58846582e-06 -1.73174159e-06 -5.22753538e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.601058901828857,0.4091590821490771,0.4354990826660092,77.9032301144179,0.4499238855159329,0.376514524577684,0.19449319848662408,0.08695056696795245,0.900545666999991,0.9398301355107762,0.39085736525556225,0.285840192295961,0.8959326007161776,0.30724581238009785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.07274828e-07 9.99999335e-01 -7.95972090e-08] [ 9.99999631e-01 2.07274829e-07 -1.47807236e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.601058901828857,0.4091590821490771,0.4354990826660092,77.9032301144179,0.4499238855159329,0.376514524577684,0.19449319848662408,0.08695056696795245,0.900545666999991,0.9398301355107762,0.39085736525556225,0.285840192295961,0.8959326007161776,0.30724581238009785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821728620298296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6002,0.40914812,0.43550111,77.8959,0.550075,0.62347574,0.19450191,0.91307331,0.59946196,0.43971536,0.60903313,0.71416036,0.89598394,0.69271289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.32825 2.3731 -2.47364] (Cartesian), [-9.99996195e-01 -3.58260128e-06 -4.99993529e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.600204977710048,0.4091509650511809,0.43550291153854026,77.89588206705005,0.5500713042349022,0.3765243674274563,0.8054943983513274,0.08693316168323784,0.9005381463635633,0.0602809465370566,0.3909733401527986,0.2858397558523773,0.10401236392291138,0.30729357964697757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.30429548e-17 2.50707162e-17] [ 0.00000000e+00 -1.00000000e+00 1.41315207e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.600204977710048,0.4091509650511809,0.43550291153854026,77.89588206705005,0.5500713042349022,0.3765243674274563,0.8054943983513274,0.08693316168323784,0.9005381463635633,0.0602809465370566,0.3909733401527986,0.2858397558523773,0.10401236392291138,0.30729357964697757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038217061438444166 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5992,0.40914029,0.43551279,77.8877,0.55007393,0.62346668,0.19451219,0.91310629,0.59947231,0.43958589,0.60891568,0.71416293,0.89604193,0.6926726 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21275e+01 -5.85458e-07 -2.47791e+00] (Cartesian), [-0.99999579 -0.99999604 -0.50001463] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.599242727000473,0.4091419507588423,0.4355070690007586,77.88769196368017,0.5500738030520562,0.376537403368298,0.8054876866647958,0.08687907957951713,0.9005317791290108,0.06041398698063789,0.3910696972791028,0.2858411561423255,0.10395794323704552,0.30731277529936807 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.39520426e-17 -2.52106852e-17] [ 0.00000000e+00 -1.00000000e+00 -1.13328974e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.599242727000473,0.4091419507588423,0.4355070690007586,77.88769196368017,0.5500738030520562,0.376537403368298,0.8054876866647958,0.08687907957951713,0.9005317791290108,0.06041398698063789,0.3910696972791028,0.2858411561423255,0.10395794323704552,0.30731277529936807 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038216858124219795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5982,0.40913245,0.43550723,77.8786,0.55007286,0.62345652,0.19452451,0.91314376,0.59948381,0.4394398,0.60878327,0.71416596,0.89610763,0.69262763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05690e+00 -3.23970e-07 -4.93927e+00] (Cartesian), [-2.36924476e-06 -2.50579183e-06 -9.99988963e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.598157503794539,0.40913196081741937,0.4355115414523437,77.87857561223551,0.44992706801900684,0.37654104449849646,0.1945244463533978,0.08686728113906184,0.9005137535959564,0.9394397316332341,0.3912277630146601,0.285831601803302,0.8961075623566525,0.30738341025362614 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.20523725e-08 9.99999946e-01 2.56053896e-09] [ 9.99999829e-01 -8.20523725e-08 -2.31506269e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.598157503794539,0.40913196081741937,0.4355115414523437,77.87857561223551,0.44992706801900684,0.37654104449849646,0.1945244463533978,0.08686728113906184,0.9005137535959564,0.9394397316332341,0.3912277630146601,0.285831601803302,0.8961075623566525,0.30738341025362614 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821669407567629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5969,0.40911795,0.43552156,77.8684,0.55007189,0.62344512,0.19453939,0.9131864,0.59949657,0.43927479,0.60863391,0.71416955,0.89618219,0.6925775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21255e+01 -7.46770e-07 -2.47936e+00] (Cartesian), [-0.99999543 -0.99999574 -0.50001558] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.596931955157487,0.4091209316688739,0.4355163220128175,77.86844785137488,0.5500717345496535,0.3765592975906058,0.8054604540935948,0.08679802476942466,0.9005078433299099,0.06072505037121113,0.39135051699497936,0.28583486688691084,0.10381764998891417,0.3074069238288084 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.47564425e-07 -9.99999585e-01 9.72077071e-08] [-1.00000051e+00 -6.47564425e-07 -1.05877839e-07] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.596931955157487,0.4091209316688739,0.4355163220128175,77.86844785137488,0.5500717345496535,0.3765592975906058,0.8054604540935948,0.08679802476942466,0.9005078433299099,0.06072505037121113,0.39135051699497936,0.28583486688691084,0.10381764998891417,0.3074069238288084 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038216599102571932 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5955,0.40910698,0.4355224,77.8572,0.5500711,0.62343233,0.19455752,0.91323513,0.5995107,0.4390881,0.60846516,0.71417384,0.89626705,0.69252172 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26530e+01 7.58034e-07 -4.94918e+00] (Cartesian), [-0.99998995 -0.99998963 -1.00000025] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.595545960858978,0.4091087967485318,0.43552133139602583,77.85722119046024,0.4499290570410539,0.6234425407331379,0.8054426367882238,0.913234881047807,0.09952091603269331,0.060912055777140844,0.6084649093524581,0.714184053244858,0.10373310588599084,0.6925214688951089 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.50792613e-08 1.00000020e+00 1.42086163e-08] [ 1.00000026e+00 4.50792612e-08 2.83592927e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.595545960858978,0.4091087967485318,0.43552133139602583,77.85722119046024,0.4499290570410539,0.6234425407331379,0.8054426367882238,0.913234881047807,0.09952091603269331,0.060912055777140844,0.6084649093524581,0.714184053244858,0.10373310588599084,0.6925214688951089 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038216615346310283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.594,0.40909091,0.435527,77.8448,0.55007067,0.62341799,0.19457988,0.91329107,0.5995263,0.43887646,0.60827419,0.71417904,0.89636398,0.69245978 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35100e-05 -8.94352e-07 -8.50668e-06] (Cartesian), [-8.19710982e-07 -1.19683256e-06 -1.72038957e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.59397500797986,0.4090955267377792,0.4355264638305897,77.84481769843809,0.44992913946833957,0.37658100075566003,0.19457968711250212,0.08670720894838002,0.900472687654966,0.9388762697706374,0.3917240893202769,0.2858199500384273,0.8963637876298027,0.30753849707004344 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.83844128e-19 -2.10856362e-17] [ 0.00000000e+00 1.00000000e+00 -1.04562155e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.59397500797986,0.4090955267377792,0.4355264638305897,77.84481769843809,0.44992913946833957,0.37658100075566003,0.19457968711250212,0.08670720894838002,0.900472687654966,0.9388762697706374,0.3917240893202769,0.2858199500384273,0.8963637876298027,0.30753849707004344 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038216808274896446 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5922,0.40907679,0.43553424,77.8312,0.55007089,0.62340193,0.19460782,0.91335573,0.59954346,0.43863581,0.60805755,0.71418545,0.89647523,0.69239125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66733e-06 -9.30459e-07 -1.78747e-05] (Cartesian), [-4.84113423e-08 -4.40832425e-07 -3.62018996e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5921888417653,0.4090811405810834,0.435531514741664,77.83117888787133,0.4499289136826171,0.37659782091181837,0.1946076208508986,0.08664065266183596,0.900456295696483,0.9386356127686154,0.3919388295575894,0.2858143025982236,0.8964750318248195,0.3076051252372103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.78526165e-08 -9.99999906e-01 1.30386721e-08] [-9.99999974e-01 -4.78526166e-08 -2.01495291e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5921888417653,0.4090811405810834,0.435531514741664,77.83117888787133,0.4499289136826171,0.37659782091181837,0.1946076208508986,0.08664065266183596,0.900456295696483,0.9386356127686154,0.3919388295575894,0.2858143025982236,0.8964750318248195,0.3076051252372103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003821728266477451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5901,0.40906463,0.4355355,77.8163,0.55007227,0.62338397,0.19464341,0.91343121,0.59956222,0.43836094,0.60781085,0.71419353,0.89660389,0.69231583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21195e+01 6.11539e-07 -2.48301e+00] (Cartesian), [-0.99999451 -0.99999426 -0.49999411] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.590148305933923,0.4090657618817485,0.4355361142412372,77.81628946490434,0.5500724014359328,0.3766216427389706,0.8053567153708087,0.08657467463767521,0.9004434007891562,0.06163918825823554,0.39219503557259694,0.28581208149273674,0.10339623996528037,0.30769005594852183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.95188896e-07 1.00000067e+00 1.25674776e-07] [ 9.99999680e-01 -6.95188896e-07 -9.32881275e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.590148305933923,0.4090657618817485,0.4355361142412372,77.81628946490434,0.5500724014359328,0.3766216427389706,0.8053567153708087,0.08657467463767521,0.9004434007891562,0.06163918825823554,0.39219503557259694,0.28581208149273674,0.10339623996528037,0.30769005594852183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038218216750545773 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5878,0.4090509,0.43553565,77.8002,0.55007575,0.62336393,0.19469001,0.91352076,0.59958253,0.43804467,0.60752818,0.71420406,0.89675448,0.69223357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05934e+00 2.96078e-07 -4.93445e+00] (Cartesian), [-6.59477010e-07 -5.34549216e-07 -9.99986845e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.587799025252925,0.4090497267937408,0.43553956619109635,77.80023241221794,0.4499243104887628,0.37663547753809,0.19469007477022687,0.08649239061452119,0.9004168731508566,0.9380447281054988,0.39248497822610595,0.28579534610667356,0.8967545407342266,0.3077795869747961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.05796029e-17 3.93506399e-17] [ 0.00000000e+00 1.00000000e+00 2.13057189e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.587799025252925,0.4090497267937408,0.43553956619109635,77.80023241221794,0.4499243104887628,0.37663547753809,0.19469007477022687,0.08649239061452119,0.9004168731508566,0.9380447281054988,0.39248497822610595,0.28579534610667356,0.8967545407342266,0.3077795869747961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038219949435750146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5851,0.40903402,0.43554221,77.7833,0.55008334,0.62334165,0.19475378,0.91363005,0.59960416,0.43767579,0.60720054,0.71421848,0.89693461,0.69214542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.42038e-05 3.79867e-07 -2.02561e-05] (Cartesian), [-1.79434896e-06 -1.63402287e-06 -4.09962595e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.58505598858436,0.4090338471718482,0.43554040775594977,77.78333035651801,0.4499167406668181,0.3766566341816415,0.19475385901746833,0.08636584818192605,0.9003941251201619,0.9376758698343106,0.3927953609572741,0.28577980619714105,0.8969346918740169,0.30785047690879197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.68624244e-07 1.00000021e+00 5.35951001e-08] [ 9.99999687e-01 -3.68624244e-07 -6.28231531e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.58505598858436,0.4090338471718482,0.43554040775594977,77.78333035651801,0.4499167406668181,0.3766566341816415,0.19475385901746833,0.08636584818192605,0.9003941251201619,0.9376758698343106,0.3927953609572741,0.28577980619714105,0.8969346918740169,0.30785047690879197 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038223268634806486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5817,0.40902458,0.43554055,77.7666,0.55009964,0.62331722,0.1948485,0.91377161,0.59962622,0.43723244,0.60681102,0.71424023,0.89716014,0.69205536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21118e+01 -5.00870e-07 -2.48609e+00] (Cartesian), [-0.99999434 -0.99999455 -0.50001425] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.581749701407656,0.40902049195857365,0.4355350997840326,77.76663810754923,0.5500995326890945,0.37668833314420547,0.805151396830506,0.08621414192394106,0.9003793342002506,0.06276745100423384,0.3931747302891977,0.2857653229305779,0.10283975134154756,0.30793039431826363 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.84832383e-09 1.00000015e+00 1.45107400e-08] [ 1.00000015e+00 -3.84832386e-09 1.32937374e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.581749701407656,0.40902049195857365,0.4355350997840326,77.76663810754923,0.5500995326890945,0.37668833314420547,0.805151396830506,0.08621414192394106,0.9003793342002506,0.06276745100423384,0.3931747302891977,0.2857653229305779,0.10283975134154756,0.30793039431826363 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003823157781088164 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5772,0.40901945,0.43551118,77.7555,0.55014713,0.62329191,0.19503324,0.91399807,0.59964426,0.43663138,0.60629683,0.71428424,0.89749582,0.69198491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21073e+01 5.84510e-07 -2.48593e+00] (Cartesian), [-0.99999446 -0.99999421 -0.50000923] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.577241517509204,0.40902049046901545,0.4355071640756474,77.75548868976938,0.5501472554269107,0.37671375915512595,0.8049668861458354,0.08599269126333287,0.9003614035676246,0.0633687469003372,0.39369393480658865,0.28572142527629873,0.10250430302327057,0.3080058579179834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.06554393e-10 -1.00000015e+00 -1.39465111e-08] [-1.00000015e+00 2.06554323e-10 -1.38811355e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.577241517509204,0.40902049046901545,0.4355071640756474,77.75548868976938,0.5501472554269107,0.37671375915512595,0.8049668861458354,0.08599269126333287,0.9003614035676246,0.0633687469003372,0.39369393480658865,0.28572142527629873,0.10250430302327057,0.3080058579179834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038295364372875496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5344,0.40935809,0.43505514,78.5162,0.55232271,0.62418219,0.19749519,0.91620364,0.59880651,0.43532148,0.60677579,0.71562387,0.9014476,0.69431468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25575e+01 2.16284e-07 -4.85593e+00] (Cartesian), [-0.99999847 -0.99999838 -0.9999992 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534422233088032,0.4093583197337516,0.4350550703598733,78.51624404000557,0.4476773311372577,0.6241837672421251,0.8025048578156768,0.9162044361783961,0.09880808692599441,0.06467856134660196,0.6067765869458954,0.7156254461633051,0.09855244888196,0.6943154784161343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.70378637e-17 -2.45114333e-18] [ 0.00000000e+00 1.00000000e+00 -6.77769321e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534422233088032,0.4093583197337516,0.4350550703598733,78.51624404000557,0.4476773311372577,0.6241837672421251,0.8025048578156768,0.9162044361783961,0.09880808692599441,0.06467856134660196,0.6067765869458954,0.7156254461633051,0.09855244888196,0.6943154784161343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038279863288009567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5308,0.40927776,0.43513893,78.5258,0.5523528,0.62422728,0.19736453,0.91618419,0.59880075,0.4352976,0.606828,0.7156706,0.90159666,0.69422738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.17908e-05 -1.71585e-07 -1.97369e-05] (Cartesian), [-1.49553558e-06 -1.56825175e-06 -4.03590350e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530758792559322,0.40927988392240966,0.4351365127890007,78.52575030364041,0.44764715906370744,0.37577119243804247,0.19736448913297971,0.08381177685318053,0.9011977154051987,0.9352975627199599,0.39316796278815125,0.28432787286607186,0.9015966192705274,0.3057685807318369 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.13158017e-17 3.04172965e-17] [ 0.00000000e+00 1.00000000e+00 9.02591042e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530758792559322,0.40927988392240966,0.4351365127890007,78.52575030364041,0.44764715906370744,0.37577119243804247,0.19736448913297971,0.08381177685318053,0.9011977154051987,0.9352975627199599,0.39316796278815125,0.28432787286607186,0.9015966192705274,0.3057685807318369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003826278079807951 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5267,0.4091891,0.43522431,78.5365,0.55238542,0.62427657,0.1972178,0.91616302,0.59879381,0.43527067,0.60688601,0.71572287,0.90176101,0.69413048 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02191e+00 -1.21148e-07 -4.91150e+00] (Cartesian), [-2.52701238e-06 -2.57838320e-06 -9.99991168e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.526653748658658,0.40919138852043285,0.43522812077497675,78.5364527784675,0.447614549435164,0.3757208755723498,0.19721777495771436,0.08384581678804359,0.9012036335432339,0.9352706413677234,0.3931228189588791,0.28427457958786384,0.9017609887044842,0.30587835671439967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.04188651e-17 5.31235474e-18] [ 0.00000000e+00 1.00000000e+00 -5.38517502e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.526653748658658,0.40919138852043285,0.43522812077497675,78.5364527784675,0.447614549435164,0.3757208755723498,0.19721777495771436,0.08384581678804359,0.9012036335432339,0.9352706413677234,0.3931228189588791,0.28427457958786384,0.9017609887044842,0.30587835671439967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00382440181653053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.522,0.40909564,0.43533241,78.5485,0.55242041,0.62433015,0.19705293,0.9161401,0.59878537,0.4352403,0.60695031,0.71578135,0.90194164,0.69402317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25429e+01 -4.27074e-07 -4.85168e+00] (Cartesian), [-0.99999271 -0.99999289 -0.99999751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.522049126685035,0.409091533680899,0.43533143229989296,78.54852648880669,0.44757950028958704,0.6243373497451228,0.8029469838424557,0.9161425908645802,0.09879257109136796,0.06475961375297885,0.606952802502307,0.7157885477172283,0.0980582720369157,0.6940256674219738 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.27785910e-07 -1.00000058e+00 -6.14488281e-08] [-1.00000040e+00 1.27785910e-07 -2.36042930e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.522049126685035,0.409091533680899,0.43533143229989296,78.54852648880669,0.44757950028958704,0.6243373497451228,0.8029469838424557,0.9161425908645802,0.09879257109136796,0.06475961375297885,0.606952802502307,0.7157885477172283,0.0980582720369157,0.6940256674219738 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038223499556928366 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5169,0.40898158,0.43544704,78.5622,0.5524573,0.6243879,0.19686746,0.91611541,0.59877499,0.43520603,0.60702126,0.71584677,0.90213924,0.69390471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.10104e-01 7.13751e-07 -2.45506e+00] (Cartesian), [-1.32756896e-06 -1.02450021e-06 -4.99997754e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.516875458216212,0.4089788956056964,0.4354483985447168,78.56218281121684,0.5524574490342973,0.6243867279823307,0.1968676115791165,0.9161176613565472,0.09877381517374406,0.935206184559593,0.60702350329309,0.7158455989220824,0.9021393871232729,0.6939069602929488 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.63029472e-16 -3.77129189e-17] [ 0.00000000e+00 -1.00000000e+00 -4.29449378e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.516875458216212,0.4089788956056964,0.4354483985447168,78.56218281121684,0.5524574490342973,0.6243867279823307,0.1968676115791165,0.9161176613565472,0.09877381517374406,0.935206184559593,0.60702350329309,0.7158455989220824,0.9021393871232729,0.6939069602929488 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820119294454652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.511,0.4088524,0.43558336,78.5777,0.55249504,0.62444937,0.19665845,0.91608898,0.59876203,0.4351674,0.60709901,0.71591996,0.90235405,0.69377447 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15108e+01 2.72865e-07 6.13854e-02] (Cartesian), [-9.99992834e-01 -9.99992718e-01 -1.39085311e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.511045456650166,0.40885195815140146,0.43558163985638565,78.57770105380698,0.44750502036811,0.6244565931558796,0.8033416116879556,0.916087584653503,0.09876925435397554,0.06483266237827152,0.6070976217537569,0.7159271879672942,0.09764601002689831,0.6937730835937836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.38483278e-16 -5.52540856e-17] [ 0.00000000e+00 -1.00000000e+00 2.57065644e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.511045456650166,0.40885195815140146,0.43558163985638565,78.57770105380698,0.44750502036811,0.6244565931558796,0.8033416116879556,0.916087584653503,0.09876925435397554,0.06483266237827152,0.6070976217537569,0.7159271879672942,0.09764601002689831,0.6937730835937836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038177157622080195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5044,0.40871319,0.43573763,78.5955,0.55253136,0.62451343,0.19642211,0.91606074,0.59874552,0.43512392,0.60718317,0.71600187,0.90258535,0.69363213 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15042e+01 -4.60025e-07 6.27193e-02] (Cartesian), [-9.99993539e-01 -9.99993735e-01 -3.00427498e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.504441189390395,0.408709323007008,0.4357349792787472,78.5954856348792,0.4474685470274179,0.6245197914129328,0.8035777957741953,0.9160577364040843,0.09875187878584968,0.06487598029491949,0.6071801642586585,0.7160082353689705,0.0974145553907907,0.6936291306225246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.63357262e-16 5.95214389e-18] [ 0.00000000e+00 -1.00000000e+00 7.14686906e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.504441189390395,0.408709323007008,0.4357349792787472,78.5954856348792,0.4474685470274179,0.6245197914129328,0.8035777957741953,0.9160577364040843,0.09875187878584968,0.06487598029491949,0.6071801642586585,0.7160082353689705,0.0974145553907907,0.6936291306225246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00381516451529166 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4969,0.40855361,0.43591751,78.6162,0.55256106,0.62457752,0.19615305,0.91603038,0.59872381,0.43507536,0.60727185,0.71609367,0.90283039,0.69347806 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11497e-05 8.62692e-07 -2.12207e-05] (Cartesian), [-7.70414436e-07 -4.03081264e-07 -4.33186136e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.49688236184387,0.4085502962659345,0.43591473199430664,78.61622886626999,0.4474391227337645,0.3754218964757199,0.19615323805377524,0.08396528939381431,0.9012756036891378,0.9350755474883057,0.3927238230839114,0.28390574169899097,0.9028305770571805,0.3065176101400575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.12822809e-16 -3.59473220e-18] [ 0.00000000e+00 1.00000000e+00 -6.76256835e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.49688236184387,0.4085502962659345,0.43591473199430664,78.61622886626999,0.4474391227337645,0.3754218964757199,0.19615323805377524,0.08396528939381431,0.9012756036891378,0.9350755474883057,0.3927238230839114,0.28390574169899097,0.9028305770571805,0.3065176101400575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038125421011100504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.488,0.40837396,0.43613336,78.6415,0.55256963,0.624635,0.19584137,0.91599606,0.59869356,0.43502261,0.60735827,0.71619705,0.90308117,0.69331424 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19953e+01 8.51906e-07 -2.38699e+00] (Cartesian), [-0.99999534 -0.99999498 -0.49999726] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.488020811319767,0.408377280009427,0.4361338217187333,78.64153653753011,0.552569816526016,0.37536984158476727,0.8041588107001293,0.08400668356705854,0.9013112789803521,0.06497756736088553,0.39264447416682957,0.28380778724199773,0.09691900675111287,0.3066885014039511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.88483045e-07 1.00000008e+00 2.28255134e-08] [ 9.99999808e-01 -1.88483045e-07 -3.26772527e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.488020811319767,0.408377280009427,0.4361338217187333,78.64153653753011,0.552569816526016,0.37536984158476727,0.8041588107001293,0.08400668356705854,0.9013112789803521,0.06497756736088553,0.39264447416682957,0.28380778724199773,0.09691900675111287,0.3066885014039511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003810211154966331 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4765,0.40821679,0.43643968,78.6794,0.55248064,0.6246554,0.19544897,0.91594246,0.5986421,0.43497634,0.60740144,0.71631702,0.90330155,0.6931503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19827e+01 4.02263e-07 -2.38352e+00] (Cartesian), [-1.00000106 -1.00000088 -0.49998845] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.47651360176378,0.40821802087048265,0.43644312791040585,78.67939799666054,0.5524807217734279,0.37534362630104434,0.804551119234034,0.08406908578916639,0.901356929380762,0.0650237418599061,0.39261010378100636,0.28368200614326033,0.09669853732036508,0.30686125151707566 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.59061196e-16 -1.55433127e-17] [ 0.00000000e+00 -1.00000000e+00 2.72616255e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.47651360176378,0.40821802087048265,0.43644312791040585,78.67939799666054,0.5524807217734279,0.37534362630104434,0.804551119234034,0.08406908578916639,0.901356929380762,0.0650237418599061,0.39261010378100636,0.28368200614326033,0.09669853732036508,0.30686125151707566 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038907072025946617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0405,0.42739006,0.45362076,81.3858,0.56019335,0.61645333,0.19659368,0.90762327,0.5939943,0.43625218,0.59394549,0.7170257,0.89666452,0.69628961 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.80434e-01 5.94739e-07 -4.93018e+00] (Cartesian), [-2.51677222e-06 -2.26469105e-06 -9.99984720e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.04046775142288,0.4273941104867143,0.4536265929719539,81.38582680926399,0.43980677255293876,0.38354428248176475,0.1965938099816155,0.09239200585461571,0.906003309939956,0.9362523088046834,0.4060697864779501,0.2829719053014108,0.8966646495557681,0.30372567266069117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.90607654e-08 -1.00000011e+00 -1.35868411e-08] [-9.99999988e-01 8.90607653e-08 6.87932633e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.04046775142288,0.4273941104867143,0.4536265929719539,81.38582680926399,0.43980677255293876,0.38354428248176475,0.1965938099816155,0.09239200585461571,0.906003309939956,0.9362523088046834,0.4060697864779501,0.2829719053014108,0.8966646495557681,0.30372567266069117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038945951936191253 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0189,0.42765612,0.454392,81.4347,0.5608698,0.61636454,0.19651411,0.90731007,0.59393554,0.43591607,0.59366996,0.71712022,0.89719803,0.69600019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18924e+01 -7.24889e-07 -4.63561e+00] (Cartesian), [-0.99999557 -0.99999588 -0.99999552] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.018912407680162,0.42765950863676305,0.4543922680847577,81.4346780660986,0.4391300451018332,0.6163688142859844,0.8034857404463932,0.9073145509020601,0.09393981531369877,0.06408377495109503,0.5936744459486358,0.717124487786454,0.10280182009772187,0.6960046708373513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.67013791e-16 -1.33193099e-17] [ 0.00000000e+00 -1.00000000e+00 2.83140536e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.018912407680162,0.42765950863676305,0.4543922680847577,81.4346780660986,0.4391300451018332,0.6163688142859844,0.8034857404463932,0.9073145509020601,0.09393981531369877,0.06408377495109503,0.5936744459486358,0.717124487786454,0.10280182009772187,0.6960046708373513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003898843363935482 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995,0.42793997,0.45525239,81.4852,0.56163059,0.61626003,0.19644881,0.90698982,0.59387238,0.43549586,0.59334769,0.7172218,0.89777615,0.69569519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14282e+01 -3.24199e-07 -2.16786e+00] (Cartesian), [-1.0000009 -1.00000104 -0.50001219] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995010382433472,0.42794140329184055,0.45524757994423753,81.4852156561069,0.5616305218498084,0.3837390003743859,0.8035511250257897,0.0929979919541788,0.9061266456794392,0.06450406754240705,0.40664012234336244,0.28277722312263576,0.10222377859069168,0.30429262544788194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.49147588e-16 1.23202818e-17] [ 0.00000000e+00 -1.00000000e+00 -1.54352939e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.995010382433472,0.42794140329184055,0.45524757994423753,81.4852156561069,0.5616305218498084,0.3837390003743859,0.8035511250257897,0.0929979919541788,0.9061266456794392,0.06450406754240705,0.40664012234336244,0.28277722312263576,0.10222377859069168,0.30429262544788194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039034397780411535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9683,0.42823409,0.45621473,81.5345,0.56249811,0.61612991,0.19642728,0.90667804,0.5938049,0.43492772,0.59293946,0.71732792,0.89839992,0.69538228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.35597e-01 3.66940e-07 -2.46374e+00] (Cartesian), [-1.77162297e-06 -1.61537931e-06 -5.00000355e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.968263207039858,0.4282375841103192,0.456215644547197,81.53453358552177,0.5624981876849315,0.6161282172024054,0.19642735428572938,0.9066776817848552,0.09380321144857051,0.934927797697124,0.5929391060886229,0.7173262221612053,0.8983999958706772,0.6953819216614228 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.73306120e-07 -1.00000059e+00 -5.12066869e-08] [-1.00000035e+00 1.73306120e-07 -1.18639922e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.968263207039858,0.4282375841103192,0.456215644547197,81.53453358552177,0.5624981876849315,0.6161282172024054,0.19642735428572938,0.9066776817848552,0.09380321144857051,0.934927797697124,0.5929391060886229,0.7173262221612053,0.8983999958706772,0.6953819216614228 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003908270581543338 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9367,0.4285662,0.45736831,81.5716,0.56356126,0.61592542,0.19659832,0.90644692,0.59373474,0.43390454,0.5922232,0.71742692,0.89909147,0.69509557 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18009e+01 4.60290e-07 -4.62680e+00] (Cartesian), [-0.99999653 -0.99999633 -0.99998377] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.936717178960775,0.4285632395947743,0.4573717788519061,81.571566536813,0.4364388365400481,0.6159289882282029,0.803401779201581,0.9064631573915669,0.09373831059524296,0.06609555935390389,0.592239433020471,0.7174304832014415,0.10090862473696023,0.695111800902805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.78055691e-07 9.99999709e-01 -7.56472972e-09] [ 9.99999464e-01 -1.78055691e-07 -4.79025708e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.936717178960775,0.4285632395947743,0.4573717788519061,81.571566536813,0.4364388365400481,0.6159289882282029,0.803401779201581,0.9064631573915669,0.09373831059524296,0.06609555935390389,0.592239433020471,0.7174304832014415,0.10090862473696023,0.695111800902805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003888637677660425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7516,0.44125526,0.45412776,79.9452,0.55789913,0.60852459,0.2231295,0.92285244,0.59024287,0.39813425,0.56970967,0.71807677,0.9130326,0.69565458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12098e+01 1.26708e-06 -2.24993e+00] (Cartesian), [-0.99999521 -0.99999467 -0.49999431] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.751648111007416,0.44125762587569556,0.45412809080129174,79.94521258066335,0.55789939527104,0.3914804736773638,0.7768707684615818,0.07715325227868419,0.40976218925898333,0.6018660220512142,0.4302960260148405,0.2819282964687422,0.08696766267425736,0.3043511160760157 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.28429618e-09 -1.00000027e+00 -2.24421988e-08] [-1.00000026e+00 8.28429606e-09 -2.02430687e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.751648111007416,0.44125762587569556,0.45412809080129174,79.94521258066335,0.55789939527104,0.3914804736773638,0.7768707684615818,0.07715325227868419,0.40976218925898333,0.6018660220512142,0.4302960260148405,0.2819282964687422,0.08696766267425736,0.3043511160760157 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003891035041643506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7251,0.44160894,0.45447595,79.965,0.55825102,0.60835181,0.22385456,0.92315477,0.59010248,0.39689839,0.56910926,0.71823221,0.9141942,0.69514486 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.57875e-01 6.96495e-07 -2.39377e+00] (Cartesian), [-3.63466843e-07 -6.93559179e-08 -5.00006490e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.72509024873069,0.4416069354457818,0.4544736091451446,79.96499654220011,0.5582511670290464,0.6083515927628602,0.22385470935733515,0.9231482833193114,0.5901022681128723,0.39689853706687933,0.5691027725695332,0.7182319894419296,0.9141943477717454,0.6951383703722205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.61072667e-09 -1.00000030e+00 -2.39963558e-08] [-1.00000029e+00 5.61072667e-09 -2.25090987e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.72509024873069,0.4416069354457818,0.4544736091451446,79.96499654220011,0.5582511670290464,0.6083515927628602,0.22385470935733515,0.9231482833193114,0.5901022681128723,0.39689853706687933,0.5691027725695332,0.7182319894419296,0.9141943477717454,0.6951383703722205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003893093844054053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6983,0.44174308,0.45483862,79.9999,0.55879668,0.60821828,0.22457454,0.92332685,0.58995382,0.39564444,0.56851451,0.71838925,0.9153764,0.69457292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.56216e-01 6.71198e-07 -2.38983e+00] (Cartesian), [-3.02305444e-06 -2.73900193e-06 -4.99991851e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.698253350845054,0.44174245734135703,0.45484438159018137,79.99994657669204,0.5587968241292995,0.6082154036701011,0.22457467968687111,0.9233350033657453,0.5899509348956176,0.3956445786894957,0.5685226627665247,0.718386368648406,0.9153765440815906,0.6945810723832619 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.87038621e-16 -2.84523914e-17] [ 0.00000000e+00 -1.00000000e+00 -6.96815782e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.698253350845054,0.44174245734135703,0.45484438159018137,79.99994657669204,0.5587968241292995,0.6082154036701011,0.22457467968687111,0.9233350033657453,0.5899509348956176,0.3956445786894957,0.5685226627665247,0.718386368648406,0.9153765440815906,0.6945810723832619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00387474683748747 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6787,0.43714123,0.45755569,79.8993,0.56187696,0.60833527,0.22672313,0.9223714,0.58994623,0.39298435,0.56848366,0.71785232,0.91144659,0.69546927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.58922e-01 5.61367e-07 -2.39957e+00] (Cartesian), [-6.34479011e-07 -3.93965861e-07 -5.00004147e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.678688269806932,0.43713958856628704,0.45755422633057147,79.89932799132458,0.561877080180359,0.6083347540480215,0.2267232538986649,0.9223672550901665,0.589945716349533,0.3929844736494095,0.5684795118653911,0.7178518063336874,0.9114467094341082,0.6954651213279259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.70601284e-17 5.81397473e-17] [ 0.00000000e+00 1.00000000e+00 -5.62625760e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.678688269806932,0.43713958856628704,0.45755422633057147,79.89932799132458,0.561877080180359,0.6083347540480215,0.2267232538986649,0.9223672550901665,0.589945716349533,0.3929844736494095,0.5684795118653911,0.7178518063336874,0.9114467094341082,0.6954651213279259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038754195743811288 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648,0.43693651,0.45817994,79.9245,0.56260034,0.60825103,0.22752078,0.92252533,0.5898483,0.3916297,0.56802106,0.71794814,0.9124259,0.69490898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11045e+01 -5.95918e-07 -2.26005e+00] (Cartesian), [-0.99999661 -0.99999686 -0.49999861] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648002130918705,0.436934115174612,0.45818003684615294,79.92446035475191,0.5626002160119766,0.39175223547391824,0.7724790872253655,0.07747605948111635,0.4101549604219603,0.6083701710717598,0.4319803265446831,0.2820551202113528,0.08757396703276002,0.3050924025370547 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.71185410e-08 9.99999958e-01 -1.98571723e-09] [ 9.99999935e-01 -1.71185410e-08 -6.59452377e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.648002130918705,0.436934115174612,0.45818003684615294,79.92446035475191,0.5626002160119766,0.39175223547391824,0.7724790872253655,0.07747605948111635,0.4101549604219603,0.6083701710717598,0.4319803265446831,0.2820551202113528,0.08757396703276002,0.3050924025370547 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003884478274486415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.552,0.4386467,0.46321077,80.0137,0.56349169,0.60903848,0.22612669,0.92231852,0.59167578,0.39222105,0.56874995,0.71761443,0.91168516,0.69526327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05512e+01 6.09913e-07 1.32823e-01] (Cartesian), [-1.00000307e+00 -1.00000280e+00 -3.79366592e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.55200178932791,0.438648945131881,0.46320752190329895,80.01365029376655,0.4365084465479675,0.6090355442885413,0.7738734445353763,0.922314730708276,0.5916728482617393,0.6077790857664807,0.5687461561374081,0.717611490883227,0.08831497419374297,0.6952594769743092 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.60195525e-17 3.66102857e-17] [ 0.00000000e+00 -1.00000000e+00 8.85471004e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.55200178932791,0.438648945131881,0.46320752190329895,80.01365029376655,0.4365084465479675,0.6090355442885413,0.7738734445353763,0.922314730708276,0.5916728482617393,0.6077790857664807,0.5687461561374081,0.717611490883227,0.08831497419374297,0.6952594769743092 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003884849416544275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5209,0.43810891,0.46382914,80.0911,0.56440109,0.60906746,0.22639664,0.92241927,0.59144877,0.3914481,0.56869737,0.71775063,0.91262671,0.69472825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.02873e-01 1.19335e-06 -4.79562e+00] (Cartesian), [-1.13834482e-06 -6.20549352e-07 -9.99984023e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.520892504376581,0.4381138734085383,0.4638340694755558,80.09106558596089,0.4355991653312379,0.6090665810143323,0.7736036230525248,0.9224352466151782,0.5914478923840867,0.6085521600222475,0.5687133448482329,0.7177497473120287,0.08737354552277127,0.6947442318565769 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.54189607e-17 9.10883070e-18] [0.00000000e+00 1.00000000e+00 1.19092010e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.520892504376581,0.4381138734085383,0.4638340694755558,80.09106558596089,0.4355991653312379,0.6090665810143323,0.7736036230525248,0.9224352466151782,0.5914478923840867,0.6085521600222475,0.5687133448482329,0.7177497473120287,0.08737354552277127,0.6947442318565769 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003886548959527254 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4857,0.43812049,0.46438483,80.153,0.56438622,0.60904871,0.22662441,0.92285119,0.59128078,0.39069329,0.56855885,0.71791554,0.91362607,0.69420621 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.48930e-01 6.88779e-07 -2.39298e+00] (Cartesian), [-1.58710289e-07 1.41151828e-07 -5.00010404e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.48568920313878,0.43811821449031946,0.4643806286511738,80.15298798412734,0.564386364980873,0.6090487010947061,0.22662456215751678,0.922840785540165,0.5912807727109757,0.3906934444225486,0.5685484470251319,0.717915529197934,0.9136262156194037,0.6941958077482919 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.43351347e-07 -9.99999792e-01 2.79029188e-08] [-9.99999986e-01 -1.43351347e-07 -1.03021066e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.48568920313878,0.43811821449031946,0.4643806286511738,80.15298798412734,0.564386364980873,0.6090487010947061,0.22662456215751678,0.922840785540165,0.5912807727109757,0.3906934444225486,0.5685484470251319,0.717915529197934,0.9136262156194037,0.6941958077482919 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038902048877685917 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4446,0.4389541,0.4648335,80.1896,0.56308411,0.60897151,0.22676215,0.92374542,0.59121395,0.39002626,0.56830796,0.71811247,0.91464793,0.69376319 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04436e+01 -8.39307e-07 1.44319e-01] (Cartesian), [-9.99995934e-01 -9.99996301e-01 -4.98105881e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.444633547910128,0.4389492845437348,0.4648291712760428,80.1895828081297,0.4369157108462989,0.6089753953231634,0.7732376655417607,0.9237404411706105,0.591217831774904,0.6099735544760763,0.5683029810438316,0.7181163516503448,0.08535189065477476,0.6937582040622532 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.40771582e-07 1.00000038e+00 8.10350325e-08] [ 9.99999515e-01 -6.40771582e-07 -8.91708783e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.444633547910128,0.4389492845437348,0.4648291712760428,80.1895828081297,0.4369157108462989,0.6089753953231634,0.7732376655417607,0.9237404411706105,0.591217831774904,0.6099735544760763,0.5683029810438316,0.7181163516503448,0.08535189065477476,0.6937582040622532 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038937329574761422 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4128,0.43886371,0.46432276,80.2485,0.56187191,0.60906613,0.22669889,0.92458902,0.59104779,0.38932097,0.56807225,0.71839333,0.91843287,0.6922496 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.43792e-01 -2.91130e-07 -2.37638e+00] (Cartesian), [ 1.32359415e-07 4.94501390e-09 -5.00005641e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.412793642022528,0.4388652316622939,0.46432055561683705,80.24846268719102,0.5618718418840004,0.6090661944384954,0.2266988277209815,0.9245833783096353,0.5910478612729495,0.3893209016172923,0.5680666039867737,0.7183934001356218,0.9184328037485402,0.692243960590901 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.09879156e-18 -1.17700840e-17] [ 0.00000000e+00 1.00000000e+00 2.10770381e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.412793642022528,0.4388652316622939,0.46432055561683705,80.24846268719102,0.5618718418840004,0.6090661944384954,0.2266988277209815,0.9245833783096353,0.5910478612729495,0.3893209016172923,0.5680666039867737,0.7183934001356218,0.9184328037485402,0.692243960590901 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038971299989343524 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3597,0.43983899,0.4654768,80.3436,0.5609413,0.60885219,0.22680958,0.92573983,0.59113352,0.38856909,0.56793603,0.71850837,0.91810082,0.69285797 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.80325e-01 3.55593e-08 -4.74115e+00] (Cartesian), [-2.85563962e-06 -2.84003179e-06 -9.99988763e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.359650138143618,0.4398409691379446,0.46548241768433885,80.34360920626573,0.4390587090794661,0.39114495829734075,0.22680958807198603,0.07427141224740086,0.40886363014626204,0.38856910057288657,0.4320752076290699,0.2814887813288969,0.9181008232127588,0.3071532719773282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.79190129e-16 -6.35562475e-19] [ 0.00000000e+00 1.00000000e+00 1.06265718e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.359650138143618,0.4398409691379446,0.46548241768433885,80.34360920626573,0.4390587090794661,0.39114495829734075,0.22680958807198603,0.07427141224740086,0.40886363014626204,0.38856910057288657,0.4320752076290699,0.2814887813288969,0.9181008232127588,0.3071532719773282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038974010312451176 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3796,0.43858145,0.45715635,80.1544,0.55999046,0.60954017,0.22456907,0.92404603,0.59096131,0.39211123,0.56687214,0.71758541,0.90630387,0.70379149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.40587e-01 -2.63969e-07 -2.33131e+00] (Cartesian), [-1.49616225e-06 -1.61213368e-06 -5.00010057e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.379559176310034,0.43858420389692143,0.457153684340466,80.15437320059742,0.5599904024385063,0.6095386112091399,0.22456901285192932,0.9240359729440424,0.5909597583303461,0.3921111729662893,0.5668620832806659,0.7175838580340506,0.9063038153177059,0.7037814290856563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.23871822e-17 7.73871749e-18] [0.00000000e+00 1.00000000e+00 1.00811797e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.379559176310034,0.43858420389692143,0.457153684340466,80.15437320059742,0.5599904024385063,0.6095386112091399,0.22456901285192932,0.9240359729440424,0.5909597583303461,0.3921111729662893,0.5668620832806659,0.7175838580340506,0.9063038153177059,0.7037814290856563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038996320578538386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3507,0.43806699,0.45569865,80.316,0.5593491,0.60977331,0.22413531,0.92455529,0.59075181,0.39204347,0.56663684,0.71783517,0.90579141,0.70498552 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07846e+01 2.10725e-08 -2.14582e+00] (Cartesian), [-0.99999816 -0.99999815 -0.50000234] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.350739655789162,0.4380653407606533,0.4556961004150925,80.3159752890658,0.5593491009201076,0.39022853341040276,0.7758646961124025,0.07544237056072456,0.40925002932792554,0.607956533706578,0.43336082324402025,0.2821666688080029,0.09420859721098425,0.2950121411096629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.25411666e-16 2.28763645e-17] [ 0.00000000e+00 1.00000000e+00 8.99857673e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.350739655789162,0.4380653407606533,0.4556961004150925,80.3159752890658,0.5593491009201076,0.39022853341040276,0.7758646961124025,0.07544237056072456,0.40925002932792554,0.607956533706578,0.43336082324402025,0.2821666688080029,0.09420859721098425,0.2950121411096629 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003895003176011085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2939,0.43547149,0.45842684,80.5967,0.56428428,0.6096777,0.2253589,0.92409716,0.59068458,0.3894569,0.56648615,0.71789849,0.90690135,0.70408412 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07208e+01 9.11815e-07 -2.12915e+00] (Cartesian), [-1.00000034 -0.99999994 -0.50000921] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.29391533392795,0.43546720970354263,0.45842341558957406,80.59671473214422,0.5642844849053432,0.6096775580702394,0.225359102365602,0.9240879500664412,0.5906844372065296,0.3894571004807807,0.5664769399604366,0.7178983467055073,0.906901554957094,0.7040749103326105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.30664204e-07 -1.00000051e+00 -8.57811410e-08] [-9.99999655e-01 6.30664204e-07 7.30435648e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.29391533392795,0.43546720970354263,0.45842341558957406,80.59671473214422,0.5642844849053432,0.6096775580702394,0.225359102365602,0.9240879500664412,0.5906844372065296,0.3894571004807807,0.5664769399604366,0.7178983467055073,0.906901554957094,0.7040749103326105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039010008455679156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.23,0.43701857,0.45814272,80.3705,0.56329338,0.6099337,0.22512123,0.9239696,0.59107708,0.38945432,0.56511519,0.71746064,0.90363024,0.70752551 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.27545e-05 -5.63591e-08 -3.61813e-06] (Cartesian), [-2.13922178e-06 -2.16443442e-06 -8.64860278e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.22995113617813,0.43702081914654783,0.45814401930704857,80.37051948751257,0.43670661218318485,0.39006414402539114,0.22512121569335944,0.07602953784338795,0.408920772562704,0.38945430853754487,0.43488394528516716,0.2825372119776379,0.9036302281992394,0.2924736227441018 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.83366235e-17 3.55532278e-18] [ 0.00000000e+00 -1.00000000e+00 -7.52026899e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.22995113617813,0.43702081914654783,0.45814401930704857,80.37051948751257,0.43670661218318485,0.39006414402539114,0.22512121569335944,0.07602953784338795,0.408920772562704,0.38945430853754487,0.43488394528516716,0.2825372119776379,0.9036302281992394,0.2924736227441018 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003902849501791942 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1653,0.43773425,0.45890431,80.2319,0.56285941,0.60995619,0.2256808,0.92447782,0.59123532,0.3885205,0.56456086,0.71725758,0.90272235,0.7090219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.30843e-01 5.39039e-07 -2.29229e+00] (Cartesian), [-2.41066823e-06 -2.16838598e-06 -4.99990132e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.165262221002392,0.4377337221509061,0.45890991703855877,80.23185848691217,0.5628595278434455,0.6099538968583826,0.22568092185786498,0.924487691553199,0.5912330332477089,0.38852061692341877,0.5645707314960968,0.7172552892524899,0.9027224738569204,0.7090317689928873 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.65145768e-17 -5.40255332e-18] [ 0.00000000e+00 -1.00000000e+00 6.40290204e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.165262221002392,0.4377337221509061,0.45890991703855877,80.23185848691217,0.5628595278434455,0.6099538968583826,0.22568092185786498,0.924487691553199,0.5912330332477089,0.38852061692341877,0.5645707314960968,0.7172552892524899,0.9027224738569204,0.7090317689928873 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039046433132873272 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1053,0.43796819,0.4589176,80.1008,0.56350761,0.61000134,0.22730075,0.92402478,0.59129514,0.38645508,0.56307101,0.71736515,0.90554213,0.70718687 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.61800e-01 -5.97075e-07 -4.55672e+00] (Cartesian), [-4.23791217e-07 -6.93605218e-07 -9.99999484e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.105290117394496,0.43797126257359364,0.45891808216064744,80.10080999288937,0.4364922514606596,0.3899980977004003,0.2273006161629922,0.07597573863401541,0.40870429730217306,0.38645494285432447,0.4369295076961317,0.28263429183631295,0.9055419975732615,0.2928136441034628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.75057758e-17 2.86006834e-18] [0.00000000e+00 1.00000000e+00 2.86006834e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.105290117394496,0.43797126257359364,0.45891808216064744,80.10080999288937,0.4364922514606596,0.3899980977004003,0.2273006161629922,0.07597573863401541,0.40870429730217306,0.38645494285432447,0.4369295076961317,0.28263429183631295,0.9055419975732615,0.2928136441034628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039061262506024357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0463,0.43776316,0.45893513,80.1138,0.56434057,0.61002781,0.22836401,0.92385053,0.59130042,0.38475839,0.56196355,0.71747637,0.90769462,0.70600526 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.56287e-01 3.70406e-08 -4.53038e+00] (Cartesian), [-2.63212485e-06 -2.61528018e-06 -9.99992537e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.046254819170233,0.43776514980009357,0.458939499930258,80.1138243354998,0.43565944096843656,0.38996956139710326,0.2283640231538347,0.07615693059106898,0.40869695148962326,0.3847583965068976,0.4380439148604758,0.2825210020917841,0.9076946255100173,0.2940022073135411 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.85977039e-17 7.07020655e-18] [0.00000000e+00 1.00000000e+00 3.30822272e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.046254819170233,0.43776514980009357,0.458939499930258,80.1138243354998,0.43565944096843656,0.38996956139710326,0.2283640231538347,0.07615693059106898,0.40869695148962326,0.3847583965068976,0.4380439148604758,0.2825210020917841,0.9076946255100173,0.2940022073135411 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003907956314889314 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9884,0.43794802,0.45817148,80.1426,0.56420483,0.61014806,0.22862283,0.92400346,0.59128353,0.38421787,0.56117776,0.71741152,0.90665703,0.70760431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04120e+01 5.40705e-07 -2.10211e+00] (Cartesian), [-0.99999146 -0.99999122 -0.5000054 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.988434684145139,0.43794910654823643,0.45816796828027834,80.14257700384566,0.5642049509542554,0.38986059599370293,0.7713772917752549,0.07599114475069291,0.4087251310512101,0.6157822524864989,0.4388168394420573,0.28259713796449826,0.09334309737419962,0.29239029551473283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.49653220e-08 1.00000041e+00 2.44464383e-08] [ 1.00000054e+00 9.49653221e-08 4.94465968e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.988434684145139,0.43794910654823643,0.45816796828027834,80.14257700384566,0.5642049509542554,0.38986059599370293,0.7713772917752549,0.07599114475069291,0.4087251310512101,0.6157822524864989,0.4388168394420573,0.28259713796449826,0.09334309737419962,0.29239029551473283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039093594648783765 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9283,0.43807097,0.45748013,80.165,0.56403537,0.61028298,0.22894082,0.92424598,0.59125987,0.38361758,0.56046226,0.71734753,0.90571845,0.70917307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07699e+01 6.04691e-07 -4.31441e+00] (Cartesian), [-0.99999099 -0.99999071 -0.999985 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928345459059177,0.438071957527962,0.4574828189221075,80.16503386526824,0.4359647731467322,0.6102921296405937,0.7710593165979491,0.9242609811958189,0.5912690197698829,0.6163825601414219,0.5604772654401189,0.717356673071774,0.0942816913352923,0.7091880715917658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.98130243e-16 1.99993618e-17] [ 0.00000000e+00 -1.00000000e+00 6.12157396e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928345459059177,0.438071957527962,0.4574828189221075,80.16503386526824,0.4359647731467322,0.6102921296405937,0.7710593165979491,0.9242609811958189,0.5912690197698829,0.6163825601414219,0.5604772654401189,0.717356673071774,0.0942816913352923,0.7091880715917658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003910539211190537 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8664,0.43815373,0.45676234,80.19,0.56384347,0.61043152,0.22929129,0.92453056,0.59122689,0.38299888,0.55976757,0.71728681,0.90483244,0.71075505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17925e-01 -9.52725e-07 -2.21421e+00] (Cartesian), [-4.71643814e-07 -9.12409576e-07 -5.00002336e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.866384993859155,0.43815890916870504,0.4567618542731939,80.19000491212718,0.5638432503365053,0.6104308253378627,0.22929106606901808,0.924528225554843,0.5912261984070379,0.3829986586894191,0.5597652368090891,0.7172861209821924,0.9048322235755027,0.7107527105851781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.06502073e-16 1.20846607e-17] [ 0.00000000e+00 1.00000000e+00 -1.56709149e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.866384993859155,0.43815890916870504,0.4567618542731939,80.19000491212718,0.5638432503365053,0.6104308253378627,0.22929106606901808,0.924528225554843,0.5912261984070379,0.3829986586894191,0.5597652368090891,0.7172861209821924,0.9048322235755027,0.7107527105851781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00391167350141274 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8035,0.43814964,0.45599021,80.2038,0.56359861,0.61061684,0.22963172,0.92490667,0.59118507,0.3823769,0.55919167,0.71722218,0.90393492,0.71239807 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13365e-05 2.32580e-07 -3.99125e-06] (Cartesian), [-1.13063004e-06 -1.02233715e-06 -9.46081436e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.803474417900325,0.4381495689371125,0.45599026000086845,80.20376266242587,0.436401440816639,0.3893820818706708,0.22963177299242643,0.07509238422063724,0.4088138510816428,0.38237695831371865,0.44080738279888454,0.2827767399817671,0.9039349783905961,0.28760098430469627 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.68319554e-17 -5.95541833e-18] [ 0.00000000e+00 1.00000000e+00 -5.95541833e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.803474417900325,0.4381495689371125,0.45599026000086845,80.20376266242587,0.436401440816639,0.3893820818706708,0.22963177299242643,0.07509238422063724,0.4088138510816428,0.38237695831371865,0.44080738279888454,0.2827767399817671,0.9039349783905961,0.28760098430469627 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039125841647776535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7382,0.43826374,0.45500195,80.2446,0.56328935,0.61079974,0.23002319,0.92525859,0.59109591,0.38180624,0.55846693,0.71717292,0.90301189,0.71418764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.10587e-01 6.77312e-07 -2.17705e+00] (Cartesian), [-8.28781203e-07 -5.11380407e-07 -4.99990705e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.738192014145937,0.4382605916164189,0.4550063695013975,80.24456896248627,0.5632895086130376,0.6107990674364085,0.230023348104626,0.9252678897690925,0.591095240933629,0.3818064012894319,0.5584762281530817,0.7171722547258046,0.9030120491497617,0.7141969394361043 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.88057099e-17 -6.88267089e-18] [ 0.00000000e+00 1.00000000e+00 5.72228779e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.738192014145937,0.4382605916164189,0.4550063695013975,80.24456896248627,0.5632895086130376,0.6107990674364085,0.230023348104626,0.9252678897690925,0.591095240933629,0.3818064012894319,0.5584762281530817,0.7171722547258046,0.9030120491497617,0.7141969394361043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00391340070784879 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6715,0.43839115,0.45386962,80.2945,0.56290368,0.61099911,0.23043392,0.92565888,0.5909899,0.38125354,0.55770529,0.71713172,0.90205695,0.71610619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06284e-01 6.55991e-07 -2.15686e+00] (Cartesian), [-8.09894567e-07 -5.00456647e-07 -4.99995960e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.67149267938573,0.43839019956062364,0.45387174445173467,80.29453618495752,0.5629038373272057,0.6109984561450963,0.2304340712322692,0.9256629192748722,0.590989244475217,0.38125369228103767,0.5577093346369655,0.7171310666508803,0.9020571079241294,0.7161102335924443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.34343627e-17 -1.07136230e-18] [ 0.00000000e+00 1.00000000e+00 -2.20514428e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.67149267938573,0.43839019956062364,0.45387174445173467,80.29453618495752,0.5629038373272057,0.6109984561450963,0.2304340712322692,0.9256629192748722,0.590989244475217,0.38125369228103767,0.5577093346369655,0.7171310666508803,0.9020571079241294,0.7161102335924443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914159912839369 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6041,0.43848981,0.45256713,80.3485,0.56242163,0.6112312,0.23083163,0.92614321,0.59085871,0.38074297,0.55697868,0.71709591,0.90100231,0.71821867 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01826e-01 9.34630e-07 -2.13577e+00] (Cartesian), [-2.35996726e-06 -1.91609777e-06 -4.99994763e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.604062539238653,0.43848974493743886,0.45257110362683634,80.34849851740886,0.5624218550478939,0.6112290647111742,0.23083185179507992,0.9261484497822323,0.5908565756287911,0.38074318961177367,0.5569839157249059,0.717093767674492,0.901002530895625,0.7182239085918762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.40661337e-16 -1.63960204e-18] [ 0.00000000e+00 -1.00000000e+00 -2.62839224e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.604062539238653,0.43848974493743886,0.45257110362683634,80.34849851740886,0.5624218550478939,0.6112290647111742,0.23083185179507992,0.9261484497822323,0.5908565756287911,0.38074318961177367,0.5569839157249059,0.717093767674492,0.901002530895625,0.7182239085918762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914683478962656 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5333,0.43878825,0.45132326,80.3702,0.56192888,0.61142511,0.23155121,0.92656159,0.59076085,0.38000311,0.55605898,0.71704308,0.90057807,0.71985893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16373 2.09155 -2.02871] (Cartesian), [-9.99995700e-01 -6.36653692e-06 -4.99993246e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.533291164174376,0.43879333447770785,0.4513261454662234,80.3702035192896,0.5619235434635172,0.6114240730201519,0.23154587924231157,0.9265683441906518,0.5907598195933923,0.37999778136759477,0.5560657316748172,0.7170420459675331,0.9005727329924867,0.719865683317952 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.61730683e-16 6.33652989e-18] [ 0.00000000e+00 1.00000000e+00 3.81775258e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.533291164174376,0.43879333447770785,0.4513261454662234,80.3702035192896,0.5619235434635172,0.6114240730201519,0.23154587924231157,0.9265683441906518,0.5907598195933923,0.37999778136759477,0.5560657316748172,0.7170420459675331,0.9005727329924867,0.719865683317952 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003915486855498707 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4642,0.43883265,0.44965237,80.4541,0.56128284,0.61172668,0.23188179,0.92720973,0.59055686,0.37960557,0.55536374,0.71703763,0.89927609,0.72243183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.46248e+00 -1.59579e-06 1.79590e-01] (Cartesian), [-9.99993483e-01 -9.99994252e-01 -1.82544557e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464240831886286,0.4388275651547668,0.4496501649698267,80.45410667486716,0.4387167736716434,0.6117328081396587,0.7681178294089133,0.9272079015395913,0.5905629955663536,0.6203940447754004,0.5553619115180699,0.7170437576719453,0.10072352367874846,0.7224300073671626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.73799332e-17 -6.32504937e-18] [ 0.00000000e+00 -1.00000000e+00 -4.27803525e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464240831886286,0.4388275651547668,0.4496501649698267,80.45410667486716,0.4387167736716434,0.6117328081396587,0.7681178294089133,0.9272079015395913,0.5905629955663536,0.6203940447754004,0.5553619115180699,0.7170437576719453,0.10072352367874846,0.7224300073671626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003916296504083767 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3938,0.4389278,0.44784858,80.5355,0.56057945,0.61203551,0.23231498,0.92788774,0.59033399,0.37915836,0.55458671,0.71704424,0.89813976,0.72499724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.39190e+00 -9.23669e-07 1.88071e-01] (Cartesian), [-9.99992145e-01 -9.99992593e-01 -8.08849188e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.393848945722677,0.43892363299273746,0.4478423239907319,80.53550987640993,0.4394203218864725,0.612043145694783,0.7676847983333587,0.9278796557404905,0.5903416254485516,0.6208414147009527,0.5545786174153349,0.7170518761500826,0.10186001385869332,0.724989155839582 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.31063286e-17 -3.67945309e-17] [ 0.00000000e+00 1.00000000e+00 -1.62278652e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.393848945722677,0.43892363299273746,0.4478423239907319,80.53550987640993,0.4394203218864725,0.612043145694783,0.7676847983333587,0.9278796557404905,0.5903416254485516,0.6208414147009527,0.5545786174153349,0.7170518761500826,0.10186001385869332,0.724989155839582 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039171631792151275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3223,0.43905474,0.44589854,80.6146,0.55982746,0.61235428,0.23284821,0.92859093,0.59009717,0.37864868,0.5537173,0.71706405,0.89718466,0.72752856 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.82091e-01 -1.82065e-06 -2.04297e+00] (Cartesian), [-1.50844174e-06 -2.39807527e-06 -4.99996455e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.322269328229378,0.43905979867384687,0.44590116268626606,80.6146393497459,0.5598270152214226,0.6123523246434617,0.23284776035734714,0.9285944768673142,0.5900952147467882,0.378648239449112,0.5537208430540874,0.7170620987114131,0.8971842180484298,0.7275321031583835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.86887663e-17 -4.57076304e-17] [ 0.00000000e+00 1.00000000e+00 9.80352080e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.322269328229378,0.43905979867384687,0.44590116268626606,80.6146393497459,0.5598270152214226,0.6123523246434617,0.23284776035734714,0.9285944768673142,0.5900952147467882,0.378648239449112,0.5537208430540874,0.7170620987114131,0.8971842180484298,0.7275321031583835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003918170352701126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2499,0.43920475,0.44379939,80.6952,0.55902349,0.61268999,0.23344948,0.92932784,0.5898422,0.37809435,0.55276038,0.71710164,0.89635467,0.73007423 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.76695e-01 -3.14265e-07 -2.01770e+00] (Cartesian), [-2.72791335e-07 -4.27502396e-07 -5.00004747e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249888176562061,0.4392059001173088,0.44379831427131256,80.69519330548674,0.5590234170875275,0.6126896350001427,0.23344939899475287,0.9293230948297566,0.5898418524038935,0.3780942709347621,0.5527556285208752,0.7171012942140236,0.8963545915239948,0.7300694830438303 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.26700225e-07 -1.00000018e+00 1.07802599e-08] [-1.00000062e+00 -3.26700225e-07 -6.78273204e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249888176562061,0.4392059001173088,0.44379831427131256,80.69519330548674,0.5590234170875275,0.6126896350001427,0.23344939899475287,0.9293230948297566,0.5898418524038935,0.3780942709347621,0.5527556285208752,0.7171012942140236,0.8963545915239948,0.7300694830438303 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003919397832170755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1768,0.43937974,0.44151556,80.7736,0.55816213,0.61303992,0.23413294,0.93008372,0.5895736,0.37748405,0.55168281,0.71715596,0.89568381,0.73260197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71267e-01 9.24722e-07 -1.99152e+00] (Cartesian), [-9.55085144e-07 -4.96402995e-07 -4.99990367e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176792361169582,0.4393781349645662,0.44152005300694863,80.77357875404556,0.5581623641534874,0.6130391911875634,0.23413316833062434,0.9300933549970722,0.5895728700571148,0.37748427671128204,0.5516924439351645,0.7171552389006839,0.8956840356897418,0.7326116043165158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.44055956e-16 1.00667721e-17] [ 0.00000000e+00 1.00000000e+00 -3.81574652e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176792361169582,0.4393781349645662,0.44152005300694863,80.77357875404556,0.5581623641534874,0.6130391911875634,0.23413316833062434,0.9300933549970722,0.5895728700571148,0.37748427671128204,0.5516924439351645,0.7171552389006839,0.8956840356897418,0.7326116043165158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003920981761324087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1032,0.43960366,0.43902144,80.8462,0.55722213,0.61340294,0.23491133,0.93084653,0.58929296,0.37681358,0.55043827,0.71722733,0.89520103,0.73509914 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65873e-01 -4.67723e-07 -1.96447e+00] (Cartesian), [-9.78150047e-07 -1.21190577e-06 -4.99998868e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.103179318559894,0.439605752406633,0.43902321586476767,80.84618967510816,0.557222013378564,0.6134018411284274,0.23491121787835972,0.9308476585240195,0.5892918608979483,0.37681346222402323,0.550439403400464,0.7172262361983479,0.8952009117332052,0.7351002666034563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.14793231e-16 7.98681618e-17] [ 0.00000000e+00 -1.00000000e+00 -3.20986488e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.103179318559894,0.439605752406633,0.43902321586476767,80.84618967510816,0.557222013378564,0.6134018411284274,0.23491121787835972,0.9308476585240195,0.5892918608979483,0.37681346222402323,0.550439403400464,0.7172262361983479,0.8952009117332052,0.7351002666034563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003923181400321122 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0294,0.43994064,0.43621946,80.9094,0.55615595,0.61377898,0.2358012,0.93160913,0.58899842,0.3760811,0.54894781,0.71732022,0.89494615,0.73757196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.02647e+00 1.27011e-06 2.29604e-01] (Cartesian), [-9.99997457e-01 -9.99996818e-01 -4.99821376e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029412453722042,0.4399429136460764,0.4362153287800997,80.90936746608048,0.4438443671434634,0.6137818379402094,0.7641991161999443,0.9316041341288517,0.589001282194993,0.6239192222164192,0.5489428132141649,0.7173230859342365,0.1050541685105425,0.7375669627324792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.64280411e-08 1.00000038e+00 3.07144554e-08] [ 1.00000029e+00 -6.64280411e-08 1.53711245e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029412453722042,0.4399429136460764,0.4362153287800997,80.90936746608048,0.4438443671434634,0.6137818379402094,0.7641991161999443,0.9316041341288517,0.589001282194993,0.6239192222164192,0.5489428132141649,0.7173230859342365,0.1050541685105425,0.7375669627324792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003926598230360767 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9562,0.44051048,0.43288448,80.9592,0.55484794,0.61416776,0.23683838,0.93237952,0.58868242,0.37527641,0.54703521,0.71745248,0.89501291,0.7400556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.95305e+00 1.58467e-06 2.37132e-01] (Cartesian), [-9.99996211e-01 -9.99995407e-01 -2.56477046e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.956225780395734,0.44051284463439017,0.43288169092829804,80.95917644764782,0.4451524598407429,0.614171952393652,0.7631620209604267,0.9323769540668527,0.5886866063497855,0.624723990493495,0.5470326500984837,0.7174566678898722,0.10498749514394794,0.7400530367338343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.50250608e-16 2.43724044e-17] [ 0.00000000e+00 1.00000000e+00 -1.32612523e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.956225780395734,0.44051284463439017,0.43288169092829804,80.95917644764782,0.4451524598407429,0.614171952393652,0.7631620209604267,0.9323769540668527,0.5886866063497855,0.624723990493495,0.5470326500984837,0.7174566678898722,0.10498749514394794,0.7400530367338343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003933701534280309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8863,0.44181493,0.42815345,80.9928,0.55279877,0.61456144,0.2381838,0.93327821,0.5883119,0.37431087,0.5439801,0.7177228,0.89582611,0.74273125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.49672e-01 -1.58211e-06 -1.86996e+00] (Cartesian), [-6.23876744e-07 -1.42981480e-06 -5.00010061e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886275460924098,0.44181986336091594,0.4281507459282128,80.99281416798128,0.5527983645489998,0.614560410693985,0.23818339528284846,0.9332681439431756,0.5883108768932401,0.3743104632714423,0.5439700425259295,0.717721768947073,0.8958257040098774,0.742721184613665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.08073182e-07 9.99999492e-01 -7.47857660e-08] [ 1.00000031e+00 6.08073182e-07 6.16242997e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886275460924098,0.44181986336091594,0.4281507459282128,80.99281416798128,0.5527983645489998,0.614560410693985,0.23818339528284846,0.9332681439431756,0.5883108768932401,0.3743104632714423,0.5439700425259295,0.717721768947073,0.8958257040098774,0.742721184613665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00414405525941296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9591,0.4770122,0.37460236,79.6832,0.50993129,0.61510048,0.24589259,0.94137707,0.58544871,0.36945152,0.47793312,0.72360284,0.91486388,0.76297651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.96692e-01 -6.12845e-08 -3.28298e+00] (Cartesian), [-2.92321931e-06 -2.95189967e-06 -9.99989380e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959057908299831,0.47701685243430464,0.37460641124895827,79.68324247179723,0.4900686976865114,0.38489657937707844,0.24589257887121402,0.05863355338392795,0.41454834970612,0.3694515079506161,0.5220775000657725,0.27639422354152643,0.9148638689964939,0.23703410703465533 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.60748061e-16 -4.32731700e-18] [ 0.00000000e+00 1.00000000e+00 2.93915036e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959057908299831,0.47701685243430464,0.37460641124895827,79.68324247179723,0.4900686976865114,0.38489657937707844,0.24589257887121402,0.05863355338392795,0.41454834970612,0.3694515079506161,0.5220775000657725,0.27639422354152643,0.9148638689964939,0.23703410703465533 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004119804761470933 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9032,0.4777945,0.99639455,158.6405,0.23926111,0.20030768,0.99517547,0.066024161,0.69287793,0.12138662,0.52820865,0.26504065,0.66280648,0.23767832 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22527 -1.06347 0.0495855] (Cartesian), [-2.21842642e-06 -5.00002046e-01 -1.25080346e-05] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.90318151567068,0.4777934109947683,0.36998789597604226,78.77236338439889,0.4892611993188156,0.38428138339753737,0.24517555198351537,0.06601165271486886,0.41466714359682744,0.3713867075361158,0.5281961413626226,0.277360198290606,0.9128065707885162,0.23766581309170087 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.58222869e-17 -1.41133146e-17] [ 0.00000000e+00 -1.00000000e+00 2.43238988e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.90318151567068,0.4777934109947683,0.36998789597604226,78.77236338439889,0.4892611993188156,0.38428138339753737,0.24517555198351537,0.06601165271486886,0.41466714359682744,0.3713867075361158,0.5281961413626226,0.277360198290606,0.9128065707885162,0.23766581309170087 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00401865949220787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9575,0.49907898,0.95605917,159.9181,0.21968345,0.26717299,0.98686284,0.13725188,0.75811943,0.14051351,0.59349432,0.25901004,0.64764675,0.22534751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.66632 1.11763 -1.52436] (Cartesian), [-5.00004516e-01 -1.56560893e-06 -5.00004259e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459626394536,0.4990805217175823,0.34377657565126474,72.72862943201515,0.030318028784867113,0.6200758521795482,0.7368643130647132,0.8627438575269148,0.5853718416729841,0.8905149832273452,0.4065014252437438,0.2163344238197249,0.8976482210099177,0.7746482323099404 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.68083860e-07 -1.00000030e+00 -6.86662317e-08] [-9.99999862e-01 3.68083860e-07 5.16430806e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459626394536,0.4990805217175823,0.34377657565126474,72.72862943201515,0.030318028784867113,0.6200758521795482,0.7368643130647132,0.8627438575269148,0.5853718416729841,0.8905149832273452,0.4065014252437438,0.2163344238197249,0.8976482210099177,0.7746482323099404 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040251545681149045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8246,0.50260635,0.95819641,159.8826,0.21674801,0.26984133,0.98723328,0.14014518,0.76027036,0.14124678,0.59587006,0.26016939,0.64760719,0.22600207 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61743 1.10882 -0.115389] (Cartesian), [-9.99994892e-01 -4.99996293e-01 -5.82192986e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824626259979084,0.5026039970371249,0.3444808721650516,73.0790445045747,0.4667473060544701,0.620308266443842,0.7627660182068626,0.8598489934964881,0.5856041124899463,0.6087525172208634,0.40412411307704144,0.7158370832944345,0.10239211304905176,0.7739921119548221 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.28663070e-17 -1.54794724e-17] [ 0.00000000e+00 1.00000000e+00 1.22761032e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824626259979084,0.5026039970371249,0.3444808721650516,73.0790445045747,0.4667473060544701,0.620308266443842,0.7627660182068626,0.8598489934964881,0.5856041124899463,0.6087525172208634,0.40412411307704144,0.7158370832944345,0.10239211304905176,0.7739921119548221 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004032055910368824 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6896,0.5063179,0.96038943,159.8398,0.21414221,0.27241924,0.98767595,0.14292928,0.76246375,0.14193561,0.59828258,0.2613597,0.64763272,0.22666863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.32961 1.09993 -2.9842 ] (Cartesian), [-0.9999951 -0.4999933 -0.99995771] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.689632874910357,0.5063164583200603,0.34532622377228717,73.43416455869108,0.4641431142939124,0.6205158448307175,0.7623249531009806,0.8571130038713437,0.5858246288655569,0.6080652863253948,0.4017597023474937,0.7153147268715039,0.10236818525372449,0.7733736542954475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.36726328e-07 1.00000007e+00 -1.61768399e-08] [ 1.00000035e+00 2.36726328e-07 5.80303878e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.689632874910357,0.5063164583200603,0.34532622377228717,73.43416455869108,0.4641431142939124,0.6205158448307175,0.7623249531009806,0.8571130038713437,0.5858246288655569,0.6080652863253948,0.4017597023474937,0.7153147268715039,0.10236818525372449,0.7733736542954475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004039147353890474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5542,0.51005354,0.9625681,159.7931,0.21183699,0.27486649,0.98817768,0.14557617,0.76462312,0.14257256,0.60064815,0.26256626,0.64770726,0.22734063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.20788 1.09078 -2.93097] (Cartesian), [-0.99999246 -0.49999215 -0.99996477] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239779087627,0.5100531905697332,0.3462513325456318,73.78588469766277,0.46183714937110754,0.6207173756737834,0.7618224769496896,0.8544590675255941,0.5860327273907566,0.6074275999932164,0.39938708672058865,0.7147820681109835,0.1022928990683248,0.7726946029461534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.40666739e-17 2.45075004e-17] [ 0.00000000e+00 -1.00000000e+00 1.86503353e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239779087627,0.5100531905697332,0.3462513325456318,73.78588469766277,0.46183714937110754,0.6207173756737834,0.7618224769496896,0.8544590675255941,0.5860327273907566,0.6074275999932164,0.39938708672058865,0.7147820681109835,0.1022928990683248,0.7726946029461534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00404511616341953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4204,0.5136098,0.96469289,159.7471,0.20980663,0.27713246,0.98872088,0.14804928,0.76666201,0.14315192,0.60287118,0.26377356,0.64780747,0.22801469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08795 1.0812 -2.87895] (Cartesian), [-0.99999807 -0.49999871 -0.99998289] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.420402372466508,0.5136103101082442,0.34717811901695605,74.12713775074279,0.45980631003015227,0.620918428174472,0.7612787990935119,0.8519678291633632,0.5862107796732545,0.606847759118406,0.397145928358958,0.7142427439817651,0.10219221423532834,0.7720024162280597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.63494134e-16 -1.42720692e-17] [ 0.00000000e+00 -1.00000000e+00 -3.00450170e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.420402372466508,0.5136103101082442,0.34717811901695605,74.12713775074279,0.45980631003015227,0.620918428174472,0.7612787990935119,0.8519678291633632,0.5862107796732545,0.606847759118406,0.397145928358958,0.7142427439817651,0.10219221423532834,0.7720024162280597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044882700541739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2894,0.51684078,0.96674066,159.7053,0.20801594,0.27919508,0.98929126,0.1503382,0.76852935,0.14367462,0.60489355,0.26497462,0.64791176,0.22869278 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.97075 1.07107 -2.82796] (Cartesian), [-0.99999243 -0.4999926 -0.99998233] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448416700862,0.516835527349977,0.34804422322653905,74.45480630703905,0.45801585087797336,0.6211506049473627,0.7607086566570729,0.8496794645194465,0.5863716780085313,0.6063252934521868,0.39512411613448384,0.7137256397966238,0.10208815697265392,0.771324885237374 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.05192925e-17 1.28538700e-17] [ 0.00000000e+00 1.00000000e+00 -2.03109622e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448416700862,0.516835527349977,0.34804422322653905,74.45480630703905,0.45801585087797336,0.6211506049473627,0.7607086566570729,0.8496794645194465,0.5863716780085313,0.6063252934521868,0.39512411613448384,0.7137256397966238,0.10208815697265392,0.771324885237374 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044283353944285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.162,0.51963979,0.96870865,159.6697,0.20642523,0.28106063,0.98987967,0.15245814,0.77021349,0.14414767,0.60669925,0.26616899,0.64800321,0.22937754 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.40827 1.06032 -1.38437] (Cartesian), [-4.99997946e-01 -5.96951301e-06 -5.00002642e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982145228468,0.5196468193772955,0.34881211039995247,74.76898846917216,0.04357076287139061,0.6213955571905012,0.7398756592141988,0.8475392173110781,0.5864838049788168,0.8941436543850931,0.39329810691514666,0.2132065845661022,0.8979991977280148,0.7706198209285893 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.11206913e-17 3.99755903e-20] [ 0.00000000e+00 -1.00000000e+00 -1.55099986e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982145228468,0.5196468193772955,0.34881211039995247,74.76898846917216,0.04357076287139061,0.6213955571905012,0.7398756592141988,0.8475392173110781,0.5864838049788168,0.8941436543850931,0.39329810691514666,0.2132065845661022,0.8979991977280148,0.7706198209285893 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004043298003135439 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.038,0.52203284,0.97061458,159.6412,0.20499628,0.28275842,0.99048342,0.15444445,0.77173736,0.14458164,0.60830924,0.26736214,0.64807052,0.23007214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.3874 -1.04902 -1.37055] (Cartesian), [-0.50000002 -1.00000124 -0.4999818 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.037990802840683,0.5220296798144842,0.349467472719565,75.07258608173264,0.0450031091474552,0.621685394242266,0.7404828073572662,0.8455737552664004,0.5865712468851711,0.894581032175978,0.3917089565212235,0.21270936676656382,0.8980699058027468,0.7699460607981878 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.75359677e-16 -7.24100989e-19] [ 0.00000000e+00 1.00000000e+00 8.19778801e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.037990802840683,0.5220296798144842,0.349467472719565,75.07258608173264,0.0450031091474552,0.621685394242266,0.7404828073572662,0.8455737552664004,0.5865712468851711,0.894581032175978,0.3917089565212235,0.21270936676656382,0.8980699058027468,0.7699460607981878 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004041911687156011 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9172,0.52399838,0.97246501,159.6199,0.20369934,0.28432669,0.99110342,0.15634049,0.77314336,0.14498869,0.60976421,0.26856161,0.64810491,0.23077893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.32966 1.03715 -1.34001] (Cartesian), [-5.00000698e-01 -5.64376233e-06 -5.00018026e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.917183250543076,0.5240046745265925,0.35000678994515844,75.36998537098609,0.04629818457841972,0.6220106289297429,0.7411009519278986,0.843641488227842,0.5866176734989172,0.8949862169761351,0.3902177671441378,0.21221414627662982,0.8981024360581304,0.7692030482224852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.87365730e-17 -2.94691262e-17] [ 0.00000000e+00 1.00000000e+00 3.01337333e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.917183250543076,0.5240046745265925,0.35000678994515844,75.36998537098609,0.04629818457841972,0.6220106289297429,0.7411009519278986,0.843641488227842,0.5866176734989172,0.8949862169761351,0.3902177671441378,0.21221414627662982,0.8981024360581304,0.7692030482224852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004040099353986739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7992,0.52560519,0.97431788,159.6063,0.20251182,0.28580642,0.99174149,0.15819343,0.77448334,0.14538173,0.61111292,0.2697741,0.64809685,0.23149831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.53313 1.02482 -2.63026] (Cartesian), [-0.99999268 -0.49999151 -0.99998428] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.799246751335537,0.5255982405336607,0.3504270597831593,75.66638453316587,0.45251240428124717,0.6223949120789081,0.7582591003312588,0.8418222863696552,0.5866374792589546,0.6046188586892797,0.38890279632254243,0.7117321155500818,0.10190373661243705,0.7685174033810933 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.53799675e-17 -4.16780588e-17] [ 0.00000000e+00 -1.00000000e+00 -4.92983616e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.799246751335537,0.5255982405336607,0.3504270597831593,75.66638453316587,0.45251240428124717,0.6223949120789081,0.7582591003312588,0.8418222863696552,0.5866374792589546,0.6046188586892797,0.38890279632254243,0.7117321155500818,0.10190373661243705,0.7685174033810933 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004037832199371848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684,0.52682197,0.97617126,159.6008,0.20141891,0.28722688,0.99240022,0.16003917,0.77579637,0.1457733,0.6123913,0.27100316,0.64803564,0.23222766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.43005 1.01203 -2.58097] (Cartesian), [-0.99999835 -0.49999794 -0.99998492] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684001917555199,0.5268240123308443,0.350721086375684,75.96575046984472,0.4514191174933756,0.622814139420423,0.7575999860689691,0.839975918265059,0.5865967825868004,0.6042268983038832,0.38762378310761014,0.7112263544911717,0.10196455946683908,0.7677874221924736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.37512889e-17 2.16753682e-18] [ 0.00000000e+00 1.00000000e+00 -9.37878923e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684001917555199,0.5268240123308443,0.350721086375684,75.96575046984472,0.4514191174933756,0.622814139420423,0.7575999860689691,0.839975918265059,0.5865967825868004,0.6042268983038832,0.38762378310761014,0.7112263544911717,0.10196455946683908,0.7677874221924736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004035085342349548 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5714,0.52768312,0.97803577,159.604,0.20041076,0.2886037,0.99308283,0.16189969,0.77710289,0.1461753,0.61361771,0.2722499,0.64791027,0.23296236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.21815 0.998825 -1.27309 ] (Cartesian), [-5.00002432e-01 -1.29335967e-06 -5.00008681e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391607006499,0.5276825066951182,0.3508784364960887,76.27030842783388,0.04958980593059159,0.6232941251546444,0.7430834026320315,0.838091629057722,0.5865129595060208,0.8961758678222518,0.38637360837281265,0.21071059272487536,0.897910841593098,0.7670289629622671 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.46607806e-17 3.57560785e-17] [0.00000000e+00 1.00000000e+00 5.75985203e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391607006499,0.5276825066951182,0.3508784364960887,76.27030842783388,0.04958980593059159,0.6232941251546444,0.7430834026320315,0.838091629057722,0.5865129595060208,0.8961758678222518,0.38637360837281265,0.21071059272487536,0.897910841593098,0.7670289629622671 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004031832596142276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4614,0.52817166,0.97993674,159.6169,0.19948045,0.2899528,0.99379149,0.16379805,0.77842674,0.14660108,0.61481372,0.2735123,0.64770847,0.23369482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.9129 -0.985226 -1.21109 ] (Cartesian), [-0.49999872 -1.00000085 -0.49999684] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.461405205037538,0.528169570947043,0.3508858005074181,76.58227766757015,0.05051848295716088,0.3761549607056984,0.2562074432695652,0.16380121499123823,0.4136132368440153,0.10339784902536261,0.6148168782138586,0.7898176922284956,0.1022904653056025,0.23369798299898048 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.85561950e-17 2.01389442e-17] [ 0.00000000e+00 1.00000000e+00 -7.61663138e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.461405205037538,0.528169570947043,0.3508858005074181,76.58227766757015,0.05051848295716088,0.3761549607056984,0.2562074432695652,0.16380121499123823,0.4136132368440153,0.10339784902536261,0.6148168782138586,0.7898176922284956,0.1022904653056025,0.23369798299898048 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040280526529568265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.3541,0.52827674,0.98186046,159.6403,0.19862378,0.2912926,0.9945267,0.16576033,0.77979831,0.14706613,0.61600755,0.27478612,0.64741755,0.23441569 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.14744 0.97125 -1.22752] (Cartesian), [-5.00009161e-01 -8.69223300e-06 -5.00032819e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052463653378,0.5282796627880503,0.3507275923257308,76.90418729076443,0.05137645862542006,0.6244588007084042,0.7445269326129911,0.8342068500102502,0.5862003118146528,0.8970663634936329,0.38395962895768854,0.20962064256812218,0.8974177887309001,0.7655514878348835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.50536387e-17 -1.07620810e-17] [ 0.00000000e+00 1.00000000e+00 -3.65403286e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052463653378,0.5282796627880503,0.3507275923257308,76.90418729076443,0.05137645862542006,0.6244588007084042,0.7445269326129911,0.8342068500102502,0.5862003118146528,0.8970663634936329,0.38395962895768854,0.20962064256812218,0.8974177887309001,0.7655514878348835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040237348227345334 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2494,0.52800232,0.98386073,159.6757,0.19783827,0.29265287,0.99528682,0.1678256,0.78126497,0.14758919,0.61724445,0.27606741,0.64702502,0.23511624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11298 0.956924 -1.20413 ] (Cartesian), [-5.00005035e-01 -7.46654918e-06 -5.00018722e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361576543728,0.5280071315997159,0.35038280597593613,77.24036927432178,0.052160509802966826,0.6251664762730351,0.7452856089268719,0.8321556767127272,0.585973232923106,0.8975879758747985,0.3827368251023038,0.2090425778013627,0.8970238003118453,0.764865035405174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.38175037e-16 2.69400824e-17] [0.00000000e+00 1.00000000e+00 9.75018280e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361576543728,0.5280071315997159,0.35038280597593613,77.24036927432178,0.052160509802966826,0.6251664762730351,0.7452856089268719,0.8321556767127272,0.585973232923106,0.8975879758747985,0.3827368251023038,0.2090425778013627,0.8970238003118453,0.764865035405174 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003822042596780204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6079,0.40922992,0.43546206,77.9648,0.55008692,0.62354971,0.19443883,0.91281441,0.59937433,0.44075356,0.60997838,0.71414261,0.89552538,0.69304864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21349e+01 -1.15691e-07 -2.47182e+00] (Cartesian), [-0.99999755 -0.9999976 -0.49999008] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.607939542096645,0.409228027842989,0.43546413390832,77.9647889297644,0.5500868962843409,0.6235521408141658,0.19443880312546263,0.9128243302972094,0.09937675393998635,0.9407535377512539,0.6099883047113543,0.7141450334611212,0.8955253516343052,0.6930585642449583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.29493136e-07 -1.00000048e+00 -1.18985422e-07] [-9.99999298e-01 8.29493135e-07 1.39070013e-07] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.607939542096645,0.409228027842989,0.43546413390832,77.9647889297644,0.5500868962843409,0.6235521408141658,0.19443880312546263,0.9128243302972094,0.09937675393998635,0.9407535377512539,0.6099883047113543,0.7141450334611212,0.8955253516343052,0.6930585642449583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003822304611680739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6122,0.40927645,0.43543859,78.0048,0.55009484,0.62359114,0.19441688,0.91267497,0.59932291,0.44132517,0.61050107,0.71413453,0.89527683,0.69324126 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26648e+01 4.53217e-07 -4.94149e+00] (Cartesian), [-0.99999623 -0.99999604 -0.99999618] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.612220340057673,0.4092731582812004,0.4354389802023629,78.0048046047272,0.4499052581952453,0.6235950065844464,0.8055832132002004,0.912678794099198,0.09932677861564221,0.058674927040767204,0.6105048968905034,0.7141384010805236,0.10472326492342586,0.6932450794580325 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.05712787e-17 -2.44051148e-17] [ 0.00000000e+00 1.00000000e+00 -2.44051148e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.612220340057673,0.4092731582812004,0.4354389802023629,78.0048046047272,0.4499052581952453,0.6235950065844464,0.8055832132002004,0.912678794099198,0.09932677861564221,0.058674927040767204,0.6105048968905034,0.7141384010805236,0.10472326492342586,0.6932450794580325 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038226186117814487 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6165,0.40931434,0.43541514,78.0456,0.55010314,0.62363246,0.19440315,0.91253841,0.59927006,0.4418907,0.61101955,0.71412738,0.89503295,0.69343638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58312e-05 7.54383e-07 -2.32740e-05] (Cartesian), [-1.09563509e-06 -7.78324097e-07 -4.70576721e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.616473639140862,0.40931952043038233,0.4354120113166231,78.04558164737644,0.4498970158623449,0.37636660285605306,0.194403305761428,0.08745688259162021,0.9007290079050274,0.9418908576386835,0.388975740956254,0.28587167893514254,0.8950331127853066,0.3065589172832732 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.64808297e-17 -2.00353653e-17] [ 0.00000000e+00 1.00000000e+00 -1.60273783e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.616473639140862,0.40931952043038233,0.4354120113166231,78.04558164737644,0.4498970158623449,0.37636660285605306,0.194403305761428,0.08745688259162021,0.9007290079050274,0.9418908576386835,0.388975740956254,0.28587167893514254,0.8950331127853066,0.3065589172832732 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038229794131201585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6207,0.40936432,0.43538685,78.087,0.55011139,0.62367365,0.19439671,0.91240404,0.59921583,0.44245137,0.61153484,0.71412094,0.89479286,0.69363369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21456e+01 -5.65202e-07 -2.46211e+00] (Cartesian), [-0.9999993 -0.99999953 -0.50001132] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.620712148224527,0.4093668143726724,0.43538328250680336,78.08704852272922,0.5501112670480008,0.3763269355078527,0.805603168268199,0.08758464062125482,0.9007847505155635,0.057548509768500525,0.38845384056442,0.28587964180108094,0.10520701623976574,0.3063549903875855 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.07498975e-16 3.33010496e-17] [ 0.00000000e+00 -1.00000000e+00 -1.16300052e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.620712148224527,0.4093668143726724,0.43538328250680336,78.08704852272922,0.5501112670480008,0.3763269355078527,0.805603168268199,0.08758464062125482,0.9007847505155635,0.057548509768500525,0.38845384056442,0.28587964180108094,0.10520701623976574,0.3063549903875855 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038233833839935363 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6249,0.40941427,0.43535858,78.1291,0.55011928,0.62371469,0.19439697,0.91227137,0.59916032,0.44300798,0.61204758,0.71411505,0.89455592,0.693833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21490e+01 -3.77621e-07 -2.45868e+00] (Cartesian), [-0.99999138 -0.99999154 -0.50001378] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.624944233989249,0.40941489966094124,0.43535290878922794,78.12913851840204,0.5501191973893342,0.3762938572096548,0.8056029532656668,0.08771484957206122,0.9008482233738204,0.05699194238945535,0.38793863432628517,0.2858934891748677,0.10544400158550848,0.3061532136489127 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.67965952e-17 2.17845856e-17] [ 0.00000000e+00 1.00000000e+00 1.51737740e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.624944233989249,0.40941489966094124,0.43535290878922794,78.12913851840204,0.5501191973893342,0.3762938572096548,0.8056029532656668,0.08771484957206122,0.9008482233738204,0.05699194238945535,0.38793863432628517,0.2858934891748677,0.10544400158550848,0.3061532136489127 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038238277021862125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6292,0.40946067,0.43531799,78.1718,0.55012657,0.62375556,0.19440344,0.91214003,0.59910356,0.44356115,0.61255832,0.7141096,0.89432163,0.69403419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04681e+00 4.46282e-07 -4.95297e+00] (Cartesian), [-1.32068711e-06 -1.13324161e-06 -9.99991264e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.629176716813674,0.4094636608642838,0.43532096516723257,78.17180208671927,0.44987352185129337,0.3762432167920293,0.19440353861167042,0.08786870947501502,0.9008952149012079,0.9435612428030137,0.3874504164238246,0.285889174930511,0.8943217230109118,0.30597454844708283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.25711975e-17 -1.63687234e-17] [ 0.00000000e+00 1.00000000e+00 -2.29948959e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.629176716813674,0.4094636608642838,0.43532096516723257,78.17180208671927,0.44987352185129337,0.3762432167920293,0.19440353861167042,0.08786870947501502,0.9008952149012079,0.9435612428030137,0.3874504164238246,0.285889174930511,0.8943217230109118,0.30597454844708283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038243101229857683 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6334,0.40951055,0.43528977,78.215,0.55013307,0.62379625,0.19441577,0.91200973,0.59904559,0.44411137,0.61306747,0.71410448,0.89408962,0.69423715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21560e+01 -5.82442e-07 -2.45154e+00] (Cartesian), [-0.99999726 -0.9999975 -0.5000049 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.633415206555673,0.409513002713039,0.4352875061366306,78.2149999802239,0.5501329471325191,0.37620637039888716,0.8055841044167439,0.08798537396198558,0.9009570260600488,0.05588850659999754,0.3869276350841133,0.2858981340931088,0.1059102621712538,0.3057579581553562 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.70127059e-07 -9.99999459e-01 1.25422646e-07] [-1.00000070e+00 -8.70127059e-07 -1.39566194e-07] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.633415206555673,0.409513002713039,0.4352875061366306,78.2149999802239,0.5501329471325191,0.37620637039888716,0.8055841044167439,0.08798537396198558,0.9009570260600488,0.05588850659999754,0.3869276350841133,0.2858981340931088,0.1059102621712538,0.3057579581553562 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00382482880992664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6377,0.40956546,0.43524923,78.2587,0.55013857,0.62383675,0.19443366,0.91188025,0.59898645,0.44465906,0.6135754,0.71409964,0.89385958,0.69444181 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.21877e-01 -7.31570e-07 -2.47828e+00] (Cartesian), [-1.60319350e-06 -1.91016602e-06 -4.99993423e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.637664490206797,0.4095628448212482,0.4352525633739718,78.25870282653294,0.5501384194980963,0.6238349962827463,0.19443350461336834,0.9118868246250813,0.0989846923855866,0.9446589082574491,0.6135819792723163,0.7140978789428618,0.8938594242131991,0.6944483846451162 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.07268262e-16 4.67388664e-17] [ 0.00000000e+00 -1.00000000e+00 1.89832907e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.637664490206797,0.4095628448212482,0.4352525633739718,78.25870282653294,0.5501384194980963,0.6238349962827463,0.19443350461336834,0.9118868246250813,0.0989846923855866,0.9446589082574491,0.6135819792723163,0.7140978789428618,0.8938594242131991,0.6944483846451162 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003824371093985623 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6431,0.40978777,0.43506454,78.3042,0.55006527,0.62387492,0.19437467,0.91175526,0.59893942,0.44536245,0.61416092,0.71413377,0.89391454,0.6945143 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.21029e-01 -1.73569e-07 -2.47859e+00] (Cartesian), [-1.52607102e-06 -1.59882819e-06 -5.00003052e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.643052097793566,0.40978829975050046,0.4350649803131382,78.30416108004509,0.5500652363680567,0.6238733587576784,0.19437463772641006,0.9117522096108008,0.09893785712035719,0.9453624184898409,0.6141578721452454,0.7141322068253073,0.8939145069095206,0.6945112526132493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.38964636e-17 -3.17601908e-17] [ 0.00000000e+00 -1.00000000e+00 -6.72862626e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.643052097793566,0.40978829975050046,0.4350649803131382,78.30416108004509,0.5500652363680567,0.6238733587576784,0.19437463772641006,0.9117522096108008,0.09893785712035719,0.9453624184898409,0.6141578721452454,0.7141322068253073,0.8939145069095206,0.6945112526132493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038233801011026995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6491,0.41011752,0.43478895,78.35,0.54995356,0.62390995,0.19427661,0.91163602,0.59890042,0.44614323,0.61478449,0.71418962,0.8941347,0.69451301 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.34463 -2.38875 -2.45794] (Cartesian), [ 4.91673719e-06 -1.00000445e+00 -4.99998402e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.649103713590552,0.4101135463064669,0.43478941442784375,78.35002049285008,0.5499488739823208,0.3760902856696884,0.8057187054542972,0.08836557810453938,0.9010998131136929,0.05385208059232183,0.3852171063140639,0.2858106079299012,0.10586061924201319,0.30548858362719744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.82983448e-16 1.08924265e-17] [ 0.00000000e+00 -1.00000000e+00 3.47275819e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.649103713590552,0.4101135463064669,0.43478941442784375,78.35002049285008,0.5499488739823208,0.3760902856696884,0.8057187054542972,0.08836557810453938,0.9010998131136929,0.05385208059232183,0.3852171063140639,0.2858106079299012,0.10586061924201319,0.30548858362719744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00382244083721745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6552,0.41043483,0.43450992,78.3954,0.54984978,0.62394266,0.19418717,0.91152099,0.59886215,0.44690806,0.61539956,0.71424463,0.8943565,0.69451561 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.19252e-01 -2.32778e-07 -2.47832e+00] (Cartesian), [-1.54574049e-06 -1.64306148e-06 -4.99993059e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.655172400918165,0.41043715825810595,0.43451325535666907,78.39535726078947,0.5498497345812278,0.37605574234822114,0.8058127828117516,0.08848595235740508,0.9011362544735906,0.053091893846318725,0.3846073816993536,0.28575377929705104,0.10564344897042494,0.30549133085015145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.66296213e-07 1.00000055e+00 1.23983884e-07] [ 9.99999319e-01 -8.66296213e-07 -1.35226189e-07] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.655172400918165,0.41043715825810595,0.43451325535666907,78.39535726078947,0.5498497345812278,0.37605574234822114,0.8058127828117516,0.08848595235740508,0.9011362544735906,0.053091893846318725,0.3846073816993536,0.28575377929705104,0.10564344897042494,0.30549133085015145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038215513364987246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6613,0.41076038,0.43423117,78.4402,0.5497537,0.62397307,0.19410588,0.91141016,0.59882463,0.44765741,0.61600642,0.71429877,0.89457971,0.69452219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.18391e-01 4.69049e-07 -2.47819e+00] (Cartesian), [-2.45957262e-06 -2.26372622e-06 -4.99990176e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.661259965344337,0.4107590447067657,0.43423654150544466,78.4401719574234,0.5497538021184072,0.3760245704008214,0.8058942149691436,0.0885996629897905,0.9011730114624559,0.05234268724400713,0.3840034069202307,0.28569886789327037,0.10542038826707512,0.3054876293928097 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.28220681e-17 -3.40553540e-18] [ 0.00000000e+00 -1.00000000e+00 7.13800236e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.661259965344337,0.4107590447067657,0.43423654150544466,78.4401719574234,0.5497538021184072,0.3760245704008214,0.8058942149691436,0.0885996629897905,0.9011730114624559,0.05234268724400713,0.3840034069202307,0.28569886789327037,0.10542038826707512,0.3054876293928097 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003820709533462465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6674,0.41107702,0.43396129,78.4845,0.54966523,0.6240012,0.19403235,0.91130346,0.59878782,0.44839187,0.61660543,0.71435203,0.89480407,0.69453286 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.87331e-05 1.92386e-07 -1.65982e-05] (Cartesian), [-1.34729825e-06 -1.26707411e-06 -3.36400329e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.667367350980369,0.41107918834784385,0.43395935232476635,78.48447828887485,0.45033481315163193,0.3759974958949608,0.19403239102384146,0.08869317598257198,0.9012108732089341,0.9483919126216412,0.3833912015243688,0.2856466579196604,0.8948041088986588,0.3054637741561783 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.89431366e-07 -9.99999529e-01 7.45738054e-08] [-1.00000008e+00 -3.89431366e-07 -4.08681871e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.667367350980369,0.41107918834784385,0.43395935232476635,78.48447828887485,0.45033481315163193,0.3759974958949608,0.19403239102384146,0.08869317598257198,0.9012108732089341,0.9483919126216412,0.3833912015243688,0.2856466579196604,0.8948041088986588,0.3054637741561783 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003819913067440493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6735,0.41139333,0.43368313,78.5283,0.54958416,0.62402708,0.19396614,0.91120081,0.59875171,0.44911213,0.61719705,0.71440442,0.89502943,0.69454766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.35334 2.4012 -2.44685] (Cartesian), [-9.99994949e-01 -4.98419622e-06 -5.00003164e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.673496941348251,0.41139756303037095,0.433681659001111,78.52829632091584,0.54957913831983,0.3759729502897977,0.8060288465639651,0.08879602667520947,0.901248319149436,0.05088285235502392,0.3827997889354604,0.2855956105479043,0.1049655479182396,0.3054491766165206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.93789459e-18 3.08117569e-17] [0.00000000e+00 1.00000000e+00 3.05618128e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.673496941348251,0.41139756303037095,0.433681659001111,78.52829632091584,0.54957913831983,0.3759729502897977,0.8060288465639651,0.08879602667520947,0.901248319149436,0.05088285235502392,0.3827997889354604,0.2855956105479043,0.1049655479182396,0.3054491766165206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038191596665272595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6797,0.41171434,0.43340154,78.5716,0.54951032,0.62405077,0.19390684,0.91110212,0.5987163,0.44981885,0.6177817,0.71445594,0.89525569,0.69456662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.15861e-01 -3.29865e-07 -2.47788e+00] (Cartesian), [-1.99517945e-06 -2.13237516e-06 -5.00000573e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.679650379863169,0.4117142101524959,0.43340345166492245,78.57164740175482,0.5495102536951078,0.6240487081606951,0.19390677209714044,0.9111015501036883,0.0987142340971432,0.9498187858674471,0.6177811287673274,0.7144538744226754,0.8952556241114225,0.6945660470763451 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.81778894e-07 1.00000003e+00 -2.12452165e-08] [ 1.00000043e+00 2.81778894e-07 6.15175156e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.679650379863169,0.4117142101524959,0.43340345166492245,78.57164740175482,0.5495102536951078,0.6240487081606951,0.19390677209714044,0.9111015501036883,0.0987142340971432,0.9498187858674471,0.6177811287673274,0.7144538744226754,0.8952556241114225,0.6945660470763451 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003818446702602715 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6858,0.41202999,0.43312396,78.6146,0.54944357,0.62407232,0.19385408,0.91100727,0.59868154,0.45051282,0.61835992,0.71450659,0.89548277,0.69458976 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22006e+01 -5.18062e-09 -2.40501e+00] (Cartesian), [-0.99999932 -0.99999932 -0.49999378] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.685830312457306,0.4120291326931613,0.433124679559899,78.61456215147444,0.5494435654208824,0.37592836211134295,0.8061459223080534,0.08899895351444531,0.9013191443951767,0.04948718239657077,0.3816462953257431,0.2854940943185278,0.10451722653296316,0.3054164603981573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.54097723e-17 -4.84792701e-17] [ 0.00000000e+00 -1.00000000e+00 -3.50892424e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.685830312457306,0.4120291326931613,0.433124679559899,78.61456215147444,0.5494435654208824,0.37592836211134295,0.8061459223080534,0.08899895351444531,0.9013191443951767,0.04948718239657077,0.3816462953257431,0.2854940943185278,0.10451722653296316,0.3054164603981573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003817772617402741 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.692,0.41234177,0.43284297,78.6571,0.5493838,0.62409177,0.19380737,0.91091616,0.59864738,0.45119475,0.61893217,0.71455645,0.89571052,0.6946171 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22059e+01 -3.98741e-07 -2.39973e+00] (Cartesian), [-0.99999457 -0.99999474 -0.49998955] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.692039177817882,0.41234236678475816,0.43284527398416406,78.65706894354896,0.5493837126263502,0.375913578008944,0.8061925424912181,0.08909428844884948,0.9013579633512261,0.048805169282552435,0.38107827749652046,0.2854488997812836,0.10428940119556053,0.3053933428030633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.57449451e-16 -2.41726415e-17] [ 0.00000000e+00 -1.00000000e+00 -2.82099612e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.692039177817882,0.41234236678475816,0.43284527398416406,78.65706894354896,0.5493837126263502,0.375913578008944,0.8061925424912181,0.08909428844884948,0.9013579633512261,0.048805169282552435,0.38107827749652046,0.2854488997812836,0.10428940119556053,0.3053933428030633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003817132349590375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6983,0.4126497,0.43256713,78.6992,0.54933071,0.62410921,0.19376671,0.91082855,0.59861388,0.45186539,0.61949906,0.71460534,0.89593927,0.69464858 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25303e-05 6.81374e-07 -1.54783e-05] (Cartesian), [-9.36946628e-07 -6.54648816e-07 -3.13709338e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.69827894993462,0.41265400876374936,0.43256520355042705,78.69919914206618,0.4506694284643832,0.3758899905794266,0.19376685606308985,0.08916831183074825,0.9013853204400153,0.9518655295533354,0.3804978005789428,0.2853938678366448,0.8959394118520769,0.30534828356143473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.67615208e-07 -1.00000020e+00 -2.97018736e-09] [-1.00000044e+00 -1.67615208e-07 -5.15326916e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.69827894993462,0.41265400876374936,0.43256520355042705,78.69919914206618,0.4506694284643832,0.3758899905794266,0.19376685606308985,0.08916831183074825,0.9013853204400153,0.9518655295533354,0.3804978005789428,0.2853938678366448,0.8959394118520769,0.30534828356143473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038165261948377677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7046,0.41296584,0.43228303,78.741,0.54928434,0.62412467,0.19373148,0.91074444,0.59858094,0.45252544,0.62006097,0.71465345,0.8961687,0.69468425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.12605e-01 -5.82983e-07 -2.47738e+00] (Cartesian), [-1.61836786e-06 -1.85959090e-06 -5.00001068e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.704552849572178,0.4129640723019519,0.43228433887675793,78.74098330909409,0.5492842233303256,0.6241229329281115,0.19373136206448108,0.910743374629009,0.09857920437828804,0.952525321053903,0.6200599063712888,0.7146517139458122,0.896168576958127,0.6946831800929769 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.92803282e-17 -2.37396813e-17] [ 0.00000000e+00 -1.00000000e+00 -3.18446493e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.704552849572178,0.4129640723019519,0.43228433887675793,78.74098330909409,0.5492842233303256,0.6241229329281115,0.19373136206448108,0.910743374629009,0.09857920437828804,0.952525321053903,0.6200599063712888,0.7146517139458122,0.896168576958127,0.6946831800929769 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003815953507002842 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7109,0.4132731,0.43199925,78.7825,0.54924458,0.62413817,0.19370147,0.91066387,0.59854852,0.45317543,0.62061829,0.71470072,0.89639863,0.69472425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.11802e-01 -3.03860e-07 -2.47722e+00] (Cartesian), [-1.49060355e-06 -1.61617126e-06 -4.99994562e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.710863372840228,0.413272647003041,0.43200256788842084,78.7824679093359,0.5492445139916222,0.6241366136733815,0.19370140777697403,0.9106693057983746,0.09854696487077508,0.9531753630272747,0.6206237295386827,0.7146991655489068,0.8963985715862455,0.6947296849844606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.26048402e-07 9.99999955e-01 -3.11985900e-08] [ 1.00000042e+00 3.26048402e-07 6.24161967e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.710863372840228,0.413272647003041,0.43200256788842084,78.7824679093359,0.5492445139916222,0.6241366136733815,0.19370140777697403,0.9106693057983746,0.09854696487077508,0.9531753630272747,0.6206237295386827,0.7146991655489068,0.8963985715862455,0.6947296849844606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003815406395179201 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7172,0.41358004,0.4317243,78.8237,0.54921122,0.62414985,0.19367648,0.91058625,0.59851668,0.4538164,0.6211718,0.71474719,0.89662983,0.69476818 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22278e+01 -6.73093e-08 -2.37909e+00] (Cartesian), [-0.99999863 -0.99999866 -0.50001123] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.717212779039865,0.4135797977404244,0.43171988771830627,78.82365032849692,0.5492112012988295,0.3758514987658246,0.8063235029784778,0.08940251552770162,0.9014846773732972,0.04618358688682107,0.37881697412058557,0.2852541640440418,0.10337015590060702,0.30522059058288864 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.14741177e-07 1.00000062e+00 1.03615219e-07] [ 9.99999753e-01 -6.14741177e-07 -7.20959051e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.717212779039865,0.4135797977404244,0.43171988771830627,78.82365032849692,0.5492112012988295,0.3758514987658246,0.8063235029784778,0.08940251552770162,0.9014846773732972,0.04618358688682107,0.37881697412058557,0.2852541640440418,0.10337015590060702,0.30522059058288864 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038148850775042214 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7236,0.41388311,0.43143744,78.8646,0.54918423,0.62415974,0.19365626,0.91051165,0.59848535,0.45444884,0.62172179,0.71479286,0.89686207,0.69481618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22334e+01 -4.63678e-07 -2.37392e+00] (Cartesian), [-1.00000208 -1.00000227 -0.50000298] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.723603790239904,0.4138856034268972,0.43143617171740195,78.8645727362539,0.5491841344157308,0.37583808631820337,0.8063436445376211,0.0894853655373018,0.9015124807567239,0.04555106101050212,0.3782752276932837,0.2852049700148358,0.10313783880437373,0.305180838059637 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.45021937e-07 1.00000057e+00 5.94832611e-08] [ 1.00000036e+00 -1.45021937e-07 1.82176379e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.723603790239904,0.4138856034268972,0.43143617171740195,78.8645727362539,0.5491841344157308,0.37583808631820337,0.8063436445376211,0.0894853655373018,0.9015124807567239,0.04555106101050212,0.3782752276932837,0.2852049700148358,0.10313783880437373,0.305180838059637 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038143890747173834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.73,0.41419437,0.4311509,78.9053,0.54916352,0.62416784,0.19364057,0.91044013,0.59845449,0.45507324,0.62226865,0.71483768,0.89709519,0.69486841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22389e+01 -6.77114e-07 -2.36877e+00] (Cartesian), [-0.99999281 -0.99999309 -0.49999548] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.730040214190813,0.41419007370239974,0.43115124831753615,78.90528014690166,0.549163376813872,0.37583920871349097,0.8063592926325128,0.08956439334971655,0.9015525531367079,0.04492662196436233,0.37773587873293346,0.28516936188031705,0.10290467048928593,0.305136116553689 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.92895992e-07 9.99999810e-01 8.55950284e-09] [ 9.99999396e-01 -2.92895993e-07 -7.44097569e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.730040214190813,0.41419007370239974,0.43115124831753615,78.90528014690166,0.549163376813872,0.37583920871349097,0.8063592926325128,0.08956439334971655,0.9015525531367079,0.04492662196436233,0.37773587873293346,0.28516936188031705,0.10290467048928593,0.305136116553689 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038139149327192576 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7365,0.41449325,0.43086951,78.9458,0.54914904,0.62417422,0.19362923,0.91037143,0.59842411,0.45569028,0.62281285,0.71488171,0.8973295,0.69492471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22446e+01 2.40256e-07 -2.36375e+00] (Cartesian), [-0.9999945 -0.99999441 -0.50001172] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.736523845509392,0.41449335486684385,0.43086507113915173,78.94578674996336,0.5491490864159174,0.3758313264888151,0.8063708204839565,0.0896168526514689,0.9015814316487016,0.044309769809660636,0.37717542764966083,0.2851238390012689,0.10267054525028411,0.30506356986377314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.11593590e-07 1.00000001e+00 3.45937017e-08] [ 9.99999425e-01 -4.11593590e-07 -8.14768909e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.736523845509392,0.41449335486684385,0.43086507113915173,78.94578674996336,0.5491490864159174,0.3758313264888151,0.8063708204839565,0.0896168526514689,0.9015814316487016,0.044309769809660636,0.37717542764966083,0.2851238390012689,0.10267054525028411,0.30506356986377314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038134604769795577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7431,0.41479677,0.43057625,78.9861,0.54914071,0.62417892,0.19362206,0.91030545,0.59839419,0.45630053,0.62335484,0.71492491,0.89756511,0.6949851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.07929e-01 6.94749e-07 -2.47661e+00] (Cartesian), [-1.91807157e-06 -1.63281038e-06 -5.00001359e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.743058044612198,0.41479548235679325,0.43057751078331213,78.9861229853412,0.5491408566134222,0.6241771467190218,0.19362220495946464,0.9103040902545527,0.09839241848654079,0.9563006741421106,0.6233534834508292,0.7149231328065055,0.8975652567360124,0.694983744580046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.00282747e-16 -2.31948186e-17] [ 0.00000000e+00 1.00000000e+00 1.21910895e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.743058044612198,0.41479548235679325,0.43057751078331213,78.9861229853412,0.5491408566134222,0.6241771467190218,0.19362220495946464,0.9103040902545527,0.09839241848654079,0.9563006741421106,0.6233534834508292,0.7149231328065055,0.8975652567360124,0.694983744580046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038125374252695222 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7507,0.41506463,0.43034883,79.0054,0.54906048,0.62416989,0.19351868,0.91012862,0.5983987,0.45701348,0.62399708,0.71492285,0.8976347,0.69498625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27654e+01 -9.05693e-07 -4.83323e+00] (Cartesian), [-0.99999635 -0.99999672 -0.99998549] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.750711873603706,0.4150681142136641,0.430351596748757,79.00536892226118,0.45093933485168525,0.37583356955455294,0.19351849911383345,0.08988588293635424,0.9016047629886084,0.9570132922043445,0.3760174242609293,0.28508061526219075,0.8976345137437202,0.3050282582469912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.45684735e-07 -1.00000027e+00 -5.89767712e-08] [-9.99999644e-01 4.45684735e-07 6.58387729e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.750711873603706,0.4150681142136641,0.430351596748757,79.00536892226118,0.45093933485168525,0.37583356955455294,0.19351849911383345,0.08988588293635424,0.9016047629886084,0.9570132922043445,0.3760174242609293,0.28508061526219075,0.8976345137437202,0.3050282582469912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003811162491300016 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7595,0.41531528,0.43017985,79.0035,0.54890957,0.62414614,0.19332627,0.90984694,0.59843783,0.45781789,0.6247314,0.71487646,0.8975515,0.69492768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01600e+00 2.78675e-07 -4.95561e+00] (Cartesian), [-1.33923289e-06 -1.22511274e-06 -9.99993144e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.75946887977325,0.41531532846763297,0.430182695621324,79.00347031820104,0.4510904858303483,0.37585257918929194,0.19332632907960123,0.09015991106899057,0.901560892076104,0.9578179501788003,0.3752754548478143,0.2851222591387732,0.8975515588048432,0.3050791781901063 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.18195337e-17 1.08528256e-17] [ 0.00000000e+00 1.00000000e+00 -6.37587736e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.75946887977325,0.41531532846763297,0.430182695621324,79.00347031820104,0.4510904858303483,0.37585257918929194,0.19332632907960123,0.09015991106899057,0.901560892076104,0.9578179501788003,0.3752754548478143,0.2851222591387732,0.8975515588048432,0.3050791781901063 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038097997485889903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7683,0.41556554,0.43001113,79.0005,0.54876247,0.62411893,0.19314165,0.90956983,0.59847919,0.45860831,0.62546003,0.7148281,0.89747811,0.69486969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17677e+01 3.37939e-08 1.21227e-01] (Cartesian), [-9.99999618e-01 -9.99999604e-01 -2.93432926e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.768326151903569,0.41556460404847484,0.43000887471413146,79.00048102662336,0.45123754135577576,0.6241193191260392,0.8068583601465443,0.9095668973879367,0.09847957886332215,0.041391692698412676,0.6254571000451203,0.7148284905663245,0.10252189790980845,0.6948667540809972 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.41669761e-07 1.00000024e+00 3.11396796e-08] [ 1.00000004e+00 -1.41669761e-07 -8.50728808e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.768326151903569,0.41556460404847484,0.43000887471413146,79.00048102662336,0.45123754135577576,0.6241193191260392,0.8068583601465443,0.9095668973879367,0.09847957886332215,0.041391692698412676,0.6254571000451203,0.7148284905663245,0.10252189790980845,0.6948667540809972 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038084439136056533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7773,0.41581687,0.42982687,78.9964,0.54861828,0.62408816,0.19296379,0.90929709,0.59852288,0.45938608,0.62618392,0.71477776,0.89741432,0.69481215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01739e+00 -2.51049e-07 -4.95889e+00] (Cartesian), [-9.15459061e-08 -1.94073814e-07 -9.99989680e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.777300181865462,0.4158154763515522,0.4298296251577318,78.9964016325268,0.45138167189360945,0.3759116986070987,0.19296373711163245,0.09071323331922443,0.9014769780731988,0.9593860242271495,0.37382639681239116,0.2852220960502465,0.8974142695798746,0.30519817269110283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.74374317e-17 1.43093702e-17] [0.00000000e+00 1.00000000e+00 2.81871580e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.777300181865462,0.4158154763515522,0.4298296251577318,78.9964016325268,0.45138167189360945,0.3759116986070987,0.19296373711163245,0.09071323331922443,0.9014769780731988,0.9593860242271495,0.37382639681239116,0.2852220960502465,0.8974142695798746,0.30519817269110283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038070893503575104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7864,0.41606428,0.42964773,78.9913,0.54847715,0.62405387,0.1927921,0.90902834,0.59856885,0.4601526,0.62690439,0.71472534,0.89736014,0.69475493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22949e+01 -5.60256e-07 -2.35887e+00] (Cartesian), [-1.00000181 -1.00000204 -0.50001026] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.786405142194404,0.41606764165416926,0.42964447151352153,78.99130573549975,0.5484770364021149,0.37594420650174354,0.8072077891815341,0.09096140200185676,0.9014292243766933,0.0398472845862902,0.37308534845144115,0.2852727432115598,0.10263974793749371,0.3052348084236849 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.84707235e-16 1.90463089e-17] [ 0.00000000e+00 1.00000000e+00 -1.58509300e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.786405142194404,0.41606764165416926,0.42964447151352153,78.99130573549975,0.5484770364021149,0.37594420650174354,0.8072077891815341,0.09096140200185676,0.9014292243766933,0.0398472845862902,0.37308534845144115,0.2852727432115598,0.10263974793749371,0.3052348084236849 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038057300480214664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7956,0.41632473,0.42945675,78.9851,0.54833934,0.62401606,0.19262613,0.90876314,0.59861728,0.46090866,0.62762206,0.71467065,0.89731558,0.69469772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17950e+01 3.10447e-07 1.21399e-01] (Cartesian), [-9.99997970e-01 -9.99997844e-01 -4.73681805e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.795644832961361,0.4163214691992112,0.42945359888109774,78.98511230420887,0.4516607265317807,0.6240181563267277,0.8073739364948125,0.9087584016126145,0.09861937207653271,0.03909140333930484,0.6276173211949889,0.7146727401734214,0.10268448474127395,0.6946929864241869 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.39519885e-16 4.10164626e-17] [ 0.00000000e+00 -1.00000000e+00 -2.12417912e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.795644832961361,0.4163214691992112,0.42945359888109774,78.98511230420887,0.4516607265317807,0.6240181563267277,0.8073739364948125,0.9087584016126145,0.09861937207653271,0.03909140333930484,0.6276173211949889,0.7146727401734214,0.10268448474127395,0.6946929864241869 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00380436261037518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.805,0.41657772,0.42925879,78.9779,0.5482038,0.62397453,0.19246501,0.90850176,0.59866825,0.46165528,0.62833786,0.71461359,0.89728054,0.69464073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18044e+01 4.08220e-09 1.21287e-01] (Cartesian), [-9.99998343e-01 -9.99998342e-01 -3.13770999e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.805039607166806,0.41657640758670994,0.4292561329179663,78.97787959609416,0.45179619698366746,0.6239761850520869,0.8075349926667514,0.9084986241383333,0.09866990400570264,0.0383447217499625,0.6283347214683919,0.7146152435491482,0.10271946310513148,0.6946375928097537 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.56479518e-17 8.24245810e-18] [ 0.00000000e+00 -1.00000000e+00 8.24245810e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.805039607166806,0.41657640758670994,0.4292561329179663,78.97787959609416,0.45179619698366746,0.6239761850520869,0.8075349926667514,0.9084986241383333,0.09866990400570264,0.0383447217499625,0.6283347214683919,0.7146152435491482,0.10271946310513148,0.6946375928097537 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038029798710509104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8146,0.41683172,0.42905388,78.9696,0.54807135,0.62392934,0.19230847,0.9082436,0.59872172,0.46239358,0.62905294,0.714554,0.89725536,0.69458358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23244e+01 -8.64820e-08 -2.36155e+00] (Cartesian), [-1.00000059 -1.00000062 -0.50000712] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.814601587343478,0.41683230280650874,0.42905175498352455,78.96963101820552,0.5480713344782908,0.3760700503396248,0.8076915141849773,0.0917492794544923,0.9012776701067002,0.03760640706070937,0.370939934247831,0.28544539870407504,0.10274461824360635,0.3054093029087104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.20081560e-07 -1.00000061e+00 -7.62095625e-08] [-1.00000016e+00 3.20081560e-07 1.33344278e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.814601587343478,0.41683230280650874,0.42905175498352455,78.96963101820552,0.5480713344782908,0.3760700503396248,0.8076915141849773,0.0917492794544923,0.9012776701067002,0.03760640706070937,0.370939934247831,0.28544539870407504,0.10274461824360635,0.3054093029087104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003801576863115869 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8243,0.41709023,0.42884568,78.9604,0.5479416,0.62388034,0.19215591,0.90798871,0.59877785,0.46312429,0.62976807,0.7144917,0.89724022,0.69452626 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23346e+01 -3.79338e-08 -2.36262e+00] (Cartesian), [-0.99999691 -0.99999692 -0.5000127 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.82434691032995,0.4170889169927548,0.4288398739501788,78.96036450156484,0.5479415971221171,0.37612273989914113,0.8078440840270473,0.09199858943994554,0.901225236612857,0.036875704162778196,0.37021923133454715,0.28551138839843704,0.10275977587164561,0.3054610452675539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.67334407e-07 1.00000005e+00 -2.57474982e-08] [ 1.00000057e+00 3.67334407e-07 7.70313804e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.82434691032995,0.4170889169927548,0.4288398739501788,78.96036450156484,0.5479415971221171,0.37612273989914113,0.8078440840270473,0.09199858943994554,0.901225236612857,0.036875704162778196,0.37021923133454715,0.28551138839843704,0.10275977587164561,0.3054610452675539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038001480329438483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8343,0.41734619,0.42861851,78.9501,0.54781448,0.62382739,0.19200685,0.90773706,0.59883672,0.46384818,0.63048405,0.71442647,0.89723537,0.69446868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02282e+00 -7.15296e-08 -4.96820e+00] (Cartesian), [-6.18376724e-07 -6.47341972e-07 -9.99995826e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.834292117015194,0.4173460078187802,0.4286198791914778,78.95008403074696,0.452185507894722,0.37617197718693185,0.19200683568325055,0.092267114505179,0.9011626483803068,0.9638481665192605,0.3695201205647827,0.2855728946259104,0.8972353548171166,0.3055354889110564 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.56248713e-16 2.20141645e-18] [ 0.00000000e+00 1.00000000e+00 -1.19299767e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.834292117015194,0.4173460078187802,0.4286198791914778,78.95008403074696,0.452185507894722,0.37617197718693185,0.19200683568325055,0.092267114505179,0.9011626483803068,0.9638481665192605,0.3695201205647827,0.2855728946259104,0.8972353548171166,0.3055354889110564 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037986873338205582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8445,0.41760311,0.42839292,78.9388,0.54768989,0.62377031,0.1918608,0.90748865,0.59889847,0.46456596,0.63120174,0.71435808,0.89724116,0.6944108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.53459e-05 -2.43513e-07 -1.79899e-05] (Cartesian), [-1.77402592e-06 -1.87248893e-06 -3.66395602e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.844455499019386,0.4176033043134341,0.42839109930497465,78.93878565219882,0.4523100581635624,0.37622787059150675,0.19186074802573483,0.09250768675504562,0.9010997056447148,0.9645659060679185,0.36879459848946805,0.28564009477805796,0.8972411059953271,0.30558553437323877 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.01105001e-07 -9.99999831e-01 3.86449909e-08] [-1.00000025e+00 -3.01105000e-07 -4.56465979e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.844455499019386,0.4176033043134341,0.42839109930497465,78.93878565219882,0.4523100581635624,0.37622787059150675,0.19186074802573483,0.09250768675504562,0.9010997056447148,0.9645659060679185,0.36879459848946805,0.28564009477805796,0.8972411059953271,0.30558553437323877 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037971881973624657 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8549,0.41786097,0.42815207,78.9265,0.54756792,0.62370894,0.19171729,0.90724346,0.59896321,0.46527839,0.63192207,0.71428625,0.89725796,0.69435255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.12536e-01 -2.89163e-07 -2.48556e+00] (Cartesian), [-1.58181972e-06 -1.69856654e-06 -5.00000972e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.854854846674707,0.4178605902051622,0.4281528735535179,78.92648163802156,0.5475678589945447,0.623707303743581,0.19171723344932684,0.9072424923594165,0.09896156888131125,0.965278332044378,0.6319211027288951,0.7142846056572887,0.897257903288882,0.6943515799991054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.16213456e-07 -9.99999341e-01 1.13092056e-07] [-1.00000035e+00 -7.16213456e-07 -8.74772588e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.854854846674707,0.4178605902051622,0.4281528735535179,78.92648163802156,0.5475678589945447,0.623707303743581,0.19171723344932684,0.9072424923594165,0.09896156888131125,0.965278332044378,0.6319211027288951,0.7142846056572887,0.897257903288882,0.6943515799991054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037956434542904473 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8655,0.41811976,0.42790443,78.9131,0.54744796,0.62364288,0.19157572,0.90700187,0.59903124,0.46598582,0.63264567,0.71421057,0.89728635,0.69429392 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28911e+01 2.93368e-07 -4.85364e+00] (Cartesian), [-0.99999631 -0.99999619 -1.00000002] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.865520035501946,0.41811718442301704,0.427904002202079,78.91311639842468,0.4525520990637415,0.623646628239565,0.8084243396255456,0.9070018504192274,0.09903499177272446,0.03401424013289985,0.6326456482610829,0.7142143188303622,0.10271371190107563,0.6942938949239863 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.87671823e-08 1.00000059e+00 5.61361938e-08] [ 1.00000047e+00 -8.87671824e-08 3.12671010e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.865520035501946,0.41811718442301704,0.427904002202079,78.91311639842468,0.4525520990637415,0.623646628239565,0.8084243396255456,0.9070018504192274,0.09903499177272446,0.03401424013289985,0.6326456482610829,0.7142143188303622,0.10271371190107563,0.6942938949239863 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003794045193331187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8765,0.41837242,0.42764282,78.8987,0.5473304,0.62357198,0.19143564,0.90676384,0.59910265,0.46668912,0.63337372,0.71413071,0.89732685,0.69423485 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.13747e-01 -5.57389e-08 -2.48694e+00] (Cartesian), [-1.30305604e-06 -1.32549163e-06 -4.99999571e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.876469415481731,0.41837298541455475,0.42764379426572674,78.89872096081669,0.5473303899192041,0.6235706607814762,0.1914356310446174,0.9067642667327185,0.09910133392991427,0.9666891132136788,0.6333741457380884,0.7141293927987264,0.8973268408977466,0.6942352793027282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.50389555e-16 5.88458481e-17] [ 0.00000000e+00 -1.00000000e+00 -1.05430910e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.876469415481731,0.41837298541455475,0.42764379426572674,78.89872096081669,0.5473303899192041,0.6235706607814762,0.1914356310446174,0.9067642667327185,0.09910133392991427,0.9666891132136788,0.6333741457380884,0.7141293927987264,0.8973268408977466,0.6942352793027282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037923848793357143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8877,0.41862597,0.42737451,78.8833,0.54721477,0.6234958,0.19129642,0.90652987,0.59917771,0.46738876,0.63410712,0.71404618,0.89738025,0.69417542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24015e+01 -4.22833e-07 -2.37020e+00] (Cartesian), [-0.999996 -0.99999617 -0.50000884] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.88773589766299,0.4186272667665109,0.42737081233327306,78.88328940683046,0.5472146843374185,0.3765081174585354,0.8087034914736809,0.09346129134501235,0.9008262075041922,0.03261115577395114,0.36588403751634235,0.28595773850793815,0.10261966705618109,0.3058157344285388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.00113166e-16 6.89779294e-18] [ 0.00000000e+00 -1.00000000e+00 -6.97999487e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.88773589766299,0.4186272667665109,0.42737081233327306,78.88328940683046,0.5472146843374185,0.3765081174585354,0.8087034914736809,0.09346129134501235,0.9008262075041922,0.03261115577395114,0.36588403751634235,0.28595773850793815,0.10261966705618109,0.3058157344285388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003790651976457136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8993,0.41888178,0.42708395,78.8667,0.54710147,0.62341397,0.19115756,0.90629995,0.5992567,0.46808535,0.63484681,0.71395643,0.8974473,0.69411544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29288e+01 7.29973e-08 -4.85986e+00] (Cartesian), [-0.99999197 -0.99999194 -0.99999386] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.899348258567988,0.4188798937183595,0.4270841435951587,78.86672689809488,0.4528985430701973,0.6234220152528052,0.8088424591511101,0.9063060944322923,0.09926474351579673,0.03191466519957512,0.6348529519472301,0.7139644750088712,0.10255271672884925,0.6941215823844928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.09688728e-07 9.99999967e-01 -2.00298389e-08] [ 1.00000026e+00 2.09688729e-07 3.88144550e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.899348258567988,0.4188798937183595,0.4270841435951587,78.86672689809488,0.4528985430701973,0.6234220152528052,0.8088424591511101,0.9063060944322923,0.09926474351579673,0.03191466519957512,0.6348529519472301,0.7139644750088712,0.10255271672884925,0.6941215823844928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037888351519666363 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9114,0.41912789,0.42677603,78.8491,0.54698974,0.62332589,0.19101819,0.90607503,0.59934,0.46877928,0.63559397,0.7138608,0.89752919,0.69405508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03157e+00 2.18527e-08 -4.97771e+00] (Cartesian), [-3.10355883e-06 -3.09480444e-06 -9.99984899e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.911351516049352,0.4191296922600337,0.4267816407443919,78.84906306274657,0.45301026526847044,0.3766710154182029,0.19101819513673982,0.09394007225996237,0.9006569021564916,0.9687792866970185,0.3644211289458683,0.2861360971792908,0.8975291918169344,0.30596001683645624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.75383316e-16 -1.79019126e-17] [ 0.00000000e+00 1.00000000e+00 -1.08767994e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.911351516049352,0.4191296922600337,0.4267816407443919,78.84906306274657,0.45301026526847044,0.3766710154182029,0.19101819513673982,0.09394007225996237,0.9006569021564916,0.9687792866970185,0.3644211289458683,0.2861360971792908,0.8975291918169344,0.30596001683645624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003786920013336832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9238,0.41937973,0.42645801,78.8302,0.54687964,0.62323089,0.19087758,0.90585557,0.59942801,0.4694711,0.63634979,0.71375849,0.89762725,0.6939942 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03304e+00 -5.68768e-07 -4.97894e+00] (Cartesian), [-1.04040899e-06 -1.26789115e-06 -9.99988048e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.923793361281797,0.41937580774857874,0.4264613888058598,78.83022018030053,0.45312024898070524,0.37676795893422765,0.19087747036142588,0.09415638530209725,0.9005708320515404,0.9694709821453377,0.3636621619270233,0.2862403598196177,0.8976271385913109,0.3060177470546912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.11628446e-07 1.00000067e+00 1.22429370e-07] [ 9.99999533e-01 -8.11628446e-07 -1.05658920e-07] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.923793361281797,0.41937580774857874,0.4264613888058598,78.83022018030053,0.45312024898070524,0.37676795893422765,0.19087747036142588,0.09415638530209725,0.9005708320515404,0.9694709821453377,0.3636621619270233,0.2862403598196177,0.8976271385913109,0.3060177470546912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037664787640547806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9935,0.42041939,0.42554717,80.0864,0.55178235,0.62641171,0.19140769,0.89551423,0.59896833,0.47928647,0.63912204,0.71487324,0.89701381,0.69059874 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.82998e-01 -5.81930e-07 -5.00822e+00] (Cartesian), [-2.02179613e-06 -2.25261746e-06 -9.99986209e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.993466644795202,0.420416801931364,0.4255520437808965,80.08640254425688,0.4482175320397829,0.3735861521477535,0.19140757424340665,0.10449955630525443,0.9010295283204437,0.9792863584683853,0.3608917461786407,0.28512461967114033,0.897013691364323,0.3094150505717601 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.97713701e-17 3.93826403e-17] [ 0.00000000e+00 1.00000000e+00 -2.25072308e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.993466644795202,0.420416801931364,0.4255520437808965,80.08640254425688,0.4482175320397829,0.3735861521477535,0.19140757424340665,0.10449955630525443,0.9010295283204437,0.9792863584683853,0.3608917461786407,0.28512461967114033,0.897013691364323,0.3094150505717601 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003764945461792675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0045,0.42027573,0.42530718,80.0956,0.55182637,0.6263306,0.19111971,0.89537701,0.59906849,0.47916678,0.63899928,0.71478674,0.89681357,0.69069671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24934e+01 -3.65966e-08 -2.25397e+00] (Cartesian), [-0.99999254 -0.99999255 -0.49999593] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.004530917403738,0.42027478589897993,0.42530801311584454,80.09564073538054,0.551826365003359,0.37367685782862337,0.8088802811841517,0.1046270663655624,0.9009389673172017,0.020833214412851995,0.3610047970496657,0.2852207138657106,0.10318641803027492,0.30930736561836336 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.88076812e-07 -9.99999464e-01 8.22428901e-08] [-1.00000029e+00 -5.88076812e-07 -6.40071649e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.004530917403738,0.42027478589897993,0.42530801311584454,80.09564073538054,0.551826365003359,0.37367685782862337,0.8088802811841517,0.1046270663655624,0.9009389673172017,0.020833214412851995,0.3610047970496657,0.2852207138657106,0.10318641803027492,0.30930736561836336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003763315086074994 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0159,0.42012667,0.42505347,80.1053,0.55186611,0.62624684,0.19082486,0.89523789,0.5991719,0.47904559,0.63888071,0.71469627,0.89661902,0.69079325 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20132e+01 2.54734e-08 2.52916e-01] (Cartesian), [-9.99993026e-01 -9.99993016e-01 -1.25663629e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.015944805524477,0.4201251013819979,0.42505121073968627,80.10525866875601,0.4481338923218766,0.6262538206932189,0.8091751475393796,0.89523663126021,0.09917887652299506,0.020954414611148373,0.6388794534381383,0.7147032490270673,0.10338098460651132,0.6907919929897128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.76251029e-16 -2.34328894e-17] [ 0.00000000e+00 -1.00000000e+00 7.44229391e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.015944805524477,0.4201251013819979,0.42505121073968627,80.10525866875601,0.4481338923218766,0.6262538206932189,0.8091751475393796,0.89523663126021,0.09917887652299506,0.020954414611148373,0.6388794534381383,0.7147032490270673,0.10338098460651132,0.6907919929897128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003761580160215675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0277,0.41997223,0.4247778,80.1153,0.55190174,0.6261602,0.1905227,0.89509693,0.59927888,0.47892259,0.63876649,0.71460143,0.89643084,0.69088815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25167e+01 5.58172e-07 -2.25185e+00] (Cartesian), [-0.99999225 -0.99999203 -0.4999896 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.027737280460634,0.4199672787160864,0.42478040290047436,80.1152874292915,0.5519018514862847,0.37384766072776765,0.8094774138235002,0.10491347273899398,0.9007289843004156,0.021077520910148622,0.361243907358447,0.28540643259409904,0.10356926955958322,0.3091222499193971 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.83483320e-18 -1.66060236e-17] [ 0.00000000e+00 -1.00000000e+00 -4.28964669e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.027737280460634,0.4199672787160864,0.42478040290047436,80.1152874292915,0.5519018514862847,0.37384766072776765,0.8094774138235002,0.10491347273899398,0.9007289843004156,0.021077520910148622,0.361243907358447,0.28540643259409904,0.10356926955958322,0.3091222499193971 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037597322554860707 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0399,0.41980415,0.42449688,80.1258,0.55193288,0.62607037,0.19021274,0.89495417,0.59938972,0.47879758,0.63865703,0.71450169,0.8962496,0.69098135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20371e+01 2.72398e-07 2.56945e-01] (Cartesian), [-9.99991481e-01 -9.99991373e-01 -2.48624933e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.039943116917396,0.41980053246445836,0.424494231899907,80.12578061435141,0.4480671736347389,0.6260789441421708,0.8097873115268858,0.894951687343869,0.09939829376723908,0.021202471506848272,0.6386545469175562,0.7145102613657939,0.10375045450487781,0.6909788682913467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.47083450e-16 -1.77724158e-17] [ 0.00000000e+00 -1.00000000e+00 -3.89462799e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.039943116917396,0.41980053246445836,0.424494231899907,80.12578061435141,0.4480671736347389,0.6260789441421708,0.8097873115268858,0.894951687343869,0.09939829376723908,0.021202471506848272,0.6386545469175562,0.7145102613657939,0.10375045450487781,0.6909788682913467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003757762279795832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0526,0.4196273,0.42419063,80.1368,0.55195878,0.62597698,0.18989456,0.89480979,0.59950473,0.47867035,0.63855288,0.71439639,0.89607588,0.69107297 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25417e+01 4.26497e-07 -2.24938e+00] (Cartesian), [-0.99999596 -0.99999579 -0.4999985 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.05260351230918,0.4196238382216265,0.4241911332816039,80.13680023915894,0.5519588619059093,0.37402714241632373,0.8101055214365286,0.105191705859073,0.9004993886821548,0.021329736528475356,0.36144861478807155,0.2856077313464789,0.10392420412723158,0.3089285227231875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.49259815e-07 1.00000061e+00 6.99150012e-08] [ 1.00000012e+00 -3.49259815e-07 -1.63987293e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.05260351230918,0.4196238382216265,0.4241911332816039,80.13680023915894,0.5519588619059093,0.37402714241632373,0.8101055214365286,0.105191705859073,0.9004993886821548,0.021329736528475356,0.36144861478807155,0.2856077313464789,0.10392420412723158,0.3089285227231875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037556561083745567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0658,0.41943344,0.42386746,80.1484,0.55197948,0.62587968,0.18956729,0.89466366,0.59962443,0.47854062,0.63845433,0.71428491,0.89591085,0.6911625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.92024e-01 2.64075e-07 -2.50937e+00] (Cartesian), [-1.39493352e-06 -1.29057296e-06 -4.99999263e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.065763952768172,0.41943636199152967,0.42386919273276286,80.14840228675241,0.5519795308442417,0.6258783367147593,0.18956734639449332,0.894664396694089,0.09962308859088909,0.9785406729231748,0.6384550663231303,0.7142835663337403,0.8959109056306502,0.6911632347305812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.26361678e-16 8.48734829e-18] [ 0.00000000e+00 -1.00000000e+00 -8.99481737e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.065763952768172,0.41943636199152967,0.42386919273276286,80.14840228675241,0.5519795308442417,0.6258783367147593,0.18956734639449332,0.894664396694089,0.09962308859088909,0.9785406729231748,0.6384550663231303,0.7142835663337403,0.8959109056306502,0.6911632347305812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037533921771264675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0794,0.41924268,0.42353097,80.1602,0.55198924,0.62577774,0.18923372,0.89451729,0.59974932,0.4784058,0.63836116,0.71416463,0.89575719,0.69125097 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20765e+01 3.85012e-07 2.63803e-01] (Cartesian), [-9.99996003e-01 -9.99995851e-01 -2.12516620e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.079428302006674,0.4192384086039414,0.4235288807729051,80.16017201363039,0.4480108337237576,0.6257818130539903,0.8107663522150038,0.8945151599396839,0.0997533897866052,0.02159427335762371,0.6383590308545986,0.7141687036444662,0.10424288239878611,0.6912488400725179 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.50565886e-16 -1.57139723e-17] [ 0.00000000e+00 1.00000000e+00 -3.35895659e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.079428302006674,0.4192384086039414,0.4235288807729051,80.16017201363039,0.4480108337237576,0.6257818130539903,0.8107663522150038,0.8945151599396839,0.0997533897866052,0.02159427335762371,0.6383590308545986,0.7141687036444662,0.10424288239878611,0.6912488400725179 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003750900472879221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0935,0.41903502,0.42317774,80.1703,0.55197469,0.62567017,0.18890406,0.89437462,0.5998809,0.4782567,0.63826885,0.71402885,0.89562631,0.69133873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.48161e-05 4.42709e-08 -1.20956e-05] (Cartesian), [-1.85718736e-06 -1.83971522e-06 -2.50640332e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.09345508149183,0.4190366727177851,0.4231765685456127,80.17026456170649,0.44802532308369203,0.37432798617872587,0.18890407191675984,0.10562287294596562,0.9001172494924397,0.9782567039936462,0.36172864053239384,0.28596929905356805,0.8956263233192248,0.3086587644563341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.88852143e-09 -1.00000015e+00 -1.09412191e-08] [-1.00000015e+00 1.88852139e-09 -1.04769886e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.09345508149183,0.4190366727177851,0.4231765685456127,80.17026456170649,0.44802532308369203,0.37432798617872587,0.18890407191675984,0.10562287294596562,0.9001172494924397,0.9782567039936462,0.36172864053239384,0.28596929905356805,0.8956263233192248,0.3086587644563341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00374820319540971 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1082,0.41881535,0.42279612,80.181,0.5519535,0.62555653,0.18856459,0.8942321,0.60001906,0.47810303,0.6381839,0.71388238,0.8955114,0.6914241 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.92335e-01 4.67189e-07 -2.51185e+00] (Cartesian), [-9.90442440e-07 -8.06188536e-07 -4.99998535e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.10817919261208,0.4188196659622014,0.42279700763457895,80.18101430107215,0.551953591279768,0.625555628002954,0.1885646852866299,0.8942335632392469,0.10001815710991768,0.9781031193397688,0.6381853625978489,0.7138814771983231,0.8955114957800779,0.6914255691412556 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.31852084e-07 -9.99999918e-01 1.53955915e-08] [-1.00000010e+00 -1.31852084e-07 -1.69567459e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.10817919261208,0.4188196659622014,0.42279700763457895,80.18101430107215,0.551953591279768,0.625555628002954,0.1885646852866299,0.8942335632392469,0.10001815710991768,0.9781031193397688,0.6381853625978489,0.7138814771983231,0.8955114957800779,0.6914255691412556 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037452715332119426 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1237,0.41858509,0.42238755,80.1926,0.55192527,0.62543578,0.18821424,0.89409035,0.60016466,0.47794434,0.63810723,0.71372333,0.8954151,0.69150688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26131e+01 2.55690e-08 -2.24162e+00] (Cartesian), [-0.99999818 -0.99999817 -0.50000481] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.123712145217642,0.4185846950987947,0.42238551111096323,80.19257406711723,0.5519252747191304,0.37456604392485393,0.8117857678389826,0.10590484131238131,0.8998371602597361,0.022055669692886855,0.3618879531687207,0.2862784928511297,0.10458491002220074,0.30848830892823287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.12783336e-07 -1.00000007e+00 -3.45260638e-08] [-9.99999488e-01 4.12783336e-07 6.65583175e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.123712145217642,0.4185846950987947,0.42238551111096323,80.19257406711723,0.5519252747191304,0.37456604392485393,0.8117857678389826,0.10590484131238131,0.8998371602597361,0.022055669692886855,0.3618879531687207,0.2862784928511297,0.10458491002220074,0.30848830892823287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037420687773307777 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1402,0.41832919,0.42193704,80.2051,0.55188997,0.62530655,0.18785162,0.89395029,0.60031892,0.47777997,0.63804016,0.71354927,0.89534082,0.69158677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.56109 -2.5393 -2.37648] (Cartesian), [ 1.51058625e-06 -1.00000071e+00 -5.00004559e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.14019904239832,0.4183282905519694,0.4219359034062231,80.2051492885758,0.5518888626415412,0.3746938470840133,0.8121472705963884,0.10604515372903611,0.8996814835969988,0.022218922081547042,0.36195527706406505,0.2864511297993877,0.10465806435080288,0.30840866934859723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.31737015e-16 3.22590501e-17] [ 0.00000000e+00 -1.00000000e+00 2.35486498e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.14019904239832,0.4183282905519694,0.4219359034062231,80.2051492885758,0.5518888626415412,0.3746938470840133,0.8121472705963884,0.10604515372903611,0.8996814835969988,0.022218922081547042,0.36195527706406505,0.2864511297993877,0.10465806435080288,0.30840866934859723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003738546287834243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1578,0.41804438,0.42144138,80.219,0.55184688,0.62516699,0.18747518,0.89381308,0.60048329,0.47760944,0.63798384,0.71335692,0.89529318,0.6916635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21546e+01 -2.51878e-07 2.76954e-01] (Cartesian), [-9.99993314e-01 -9.99993413e-01 -8.07473021e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.157834900031997,0.4180454566024349,0.4214400264189081,80.21899062333108,0.4481530685814862,0.6251736253758811,0.8125247699080382,0.8938122759831653,0.10048992473973395,0.022390510674486438,0.637983033118275,0.7133635519205512,0.1047067697866302,0.691662688528577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.41910283e-16 2.81061026e-17] [ 0.00000000e+00 -1.00000000e+00 9.10970102e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.157834900031997,0.4180454566024349,0.4214400264189081,80.21899062333108,0.4481530685814862,0.6251736253758811,0.8125247699080382,0.8938122759831653,0.10048992473973395,0.022390510674486438,0.637983033118275,0.7133635519205512,0.1047067697866302,0.691662688528577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734638368475027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1769,0.41772537,0.42088709,80.2345,0.55179575,0.62501453,0.18708251,0.89368063,0.60065982,0.47743187,0.6379406,0.71314176,0.89527841,0.69173669 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.54346e-06 3.64842e-07 -6.29291e-06] (Cartesian), [-5.05997828e-07 -3.62546922e-07 -1.27542122e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.17688897089211,0.41772953480298136,0.4208863572239892,80.2345038025562,0.4482043253211121,0.3749850362962417,0.18708257901437092,0.10631809310191054,0.8993397433763477,0.9774319377944353,0.3620581224410828,0.28685780696170005,0.8952784835948997,0.30826203471371194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.79926673e-17 6.17445049e-17] [ 0.00000000e+00 -1.00000000e+00 1.49951385e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.17688897089211,0.41772953480298136,0.4208863572239892,80.2345038025562,0.4482043253211121,0.3749850362962417,0.18708257901437092,0.10631809310191054,0.8993397433763477,0.9774319377944353,0.3620581224410828,0.28685780696170005,0.8952784835948997,0.30826203471371194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037297175940946836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2031,0.41719727,0.4202047,80.1547,0.55192791,0.62488813,0.18673807,0.8940364,0.60093074,0.47716266,0.63842602,0.71288743,0.89539106,0.69185431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70140e-05 -7.49459e-08 -2.20547e-05] (Cartesian), [-1.83560845e-06 -1.86505045e-06 -4.48439785e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.20305388518216,0.4171979171096503,0.42020238899881407,80.15472022129713,0.4480720787856337,0.3751100212070875,0.18673805701557958,0.10595911070913866,0.8990674062053905,0.9771626493706025,0.36156949972977914,0.28711071807889743,0.8953910407734859,0.3081412028464676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.30349041e-17 -4.46941941e-17] [ 0.00000000e+00 -1.00000000e+00 2.05272403e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.20305388518216,0.4171979171096503,0.42020238899881407,80.15472022129713,0.4480720787856337,0.3751100212070875,0.18673805701557958,0.10595911070913866,0.8990674062053905,0.9771626493706025,0.36156949972977914,0.28711071807889743,0.8953910407734859,0.3081412028464676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003722113643994442 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2609,0.41570358,0.4191291,79.4709,0.55386694,0.62500032,0.18684581,0.89733389,0.60168868,0.47630492,0.64194718,0.71254453,0.89589709,0.6924469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02349e+00 -1.16578e-07 -5.03594e+00] (Cartesian), [-8.39538129e-07 -8.85282946e-07 -9.99995168e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.26088895983455,0.4157026030974307,0.4191307930770467,79.47091155861872,0.44613304202456794,0.37499881494705245,0.1868457891391252,0.10267094650277997,0.8983104543042035,0.9763048989529991,0.358057654885789,0.28745461212300416,0.8958970633343449,0.30755792848003294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.25567780e-18 -4.52517958e-17] [ 0.00000000e+00 1.00000000e+00 3.27733186e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.26088895983455,0.4157026030974307,0.4191307930770467,79.47091155861872,0.44613304202456794,0.37499881494705245,0.1868457891391252,0.10267094650277997,0.8983104543042035,0.9763048989529991,0.358057654885789,0.28745461212300416,0.8958970633343449,0.30755792848003294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002947152344444226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.4972,0.34996848,0.3379422,90.9281,0.68308415,0.59404849,0.33989518,0.13182654,0.5981794,0.36102577,0.7869735,0.68873734,0.81219001,0.74652543 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69366e+01 -1.03402e-06 -3.66228e+00] (Cartesian), [-1.00000124 -1.0000016 -0.99999148] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.497205575215975,0.34996954887023113,0.3379438223181361,90.92805829285501,0.31691566830464035,0.594047076574532,0.6601046432486651,0.13183506123313604,0.598177980443009,0.638974052293867,0.78698202047306,0.6887359200068044,0.18780980610551323,0.7465339508787623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.86003167e-17 -3.95510961e-19] [ 0.00000000e+00 1.00000000e+00 -2.38693671e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.497205575215975,0.34996954887023113,0.3379438223181361,90.92805829285501,0.31691566830464035,0.594047076574532,0.6601046432486651,0.13183506123313604,0.598177980443009,0.638974052293867,0.78698202047306,0.6887359200068044,0.18780980610551323,0.7465339508787623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002947946881990527 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.5153,0.34976658,0.33769293,90.9423,0.68284996,0.59412206,0.33967279,0.13183464,0.5982719,0.36078603,0.78658045,0.68884448,0.81233907,0.74649753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69538e+01 6.06457e-07 -3.66035e+00] (Cartesian), [-0.99999882 -0.99999861 -0.99999724] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.515316532090186,0.3497655012432132,0.3376929503549773,90.94227596544607,0.31715014235442684,0.5941233463957465,0.6603273112772128,0.13183740467244376,0.598273186017815,0.6392140729838947,0.7865832059091045,0.6888457610050789,0.18766103386327607,0.746500291586425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.66281766e-17 -1.02217972e-18] [ 0.00000000e+00 -1.00000000e+00 4.56623785e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.515316532090186,0.3497655012432132,0.3376929503549773,90.94227596544607,0.31715014235442684,0.5941233463957465,0.6603273112772128,0.13183740467244376,0.598273186017815,0.6392140729838947,0.7865832059091045,0.6888457610050789,0.18766103386327607,0.746500291586425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002948748551282795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.5335,0.34956301,0.33744216,90.956,0.68261268,0.5941988,0.33944789,0.13183978,0.59836325,0.36054381,0.7861775,0.68895372,0.81249329,0.74647114 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69711e+01 -5.55082e-07 -3.65846e+00] (Cartesian), [-0.9999932 -0.9999934 -0.99999037] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.53354398680924,0.3495626919303607,0.33744346695299554,90.95599878658344,0.3173872274786156,0.59420550430287,0.6605520129670798,0.13184941614063916,0.5983699452041438,0.639456094697468,0.7861871318889115,0.6889604223959598,0.18750661493371698,0.7464807760202965 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.38446913e-17 1.51190632e-18] [ 0.00000000e+00 -1.00000000e+00 -1.54665261e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.53354398680924,0.3495626919303607,0.33744346695299554,90.95599878658344,0.3173872274786156,0.59420550430287,0.6605520129670798,0.13184941614063916,0.5983699452041438,0.639456094697468,0.7861871318889115,0.6889604223959598,0.18750661493371698,0.7464807760202965 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002949557332980918 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.5519,0.3493617,0.33719392,90.9693,0.68237229,0.59427881,0.33922082,0.13184217,0.59845371,0.36029855,0.78576467,0.68906515,0.81265245,0.74644599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69888e+01 7.26115e-07 -3.65671e+00] (Cartesian), [-1.00000107 -1.00000082 -0.99999636] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.551918256158736,0.34936046442814084,0.33719463656994647,90.96927478970274,0.31762783933612104,0.5942778712452421,0.6607793032443752,0.1318458053694227,0.5984527663296682,0.639701575648132,0.7857683071845172,0.689064203733809,0.18734767805947514,0.7464496299081169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.61319846e-16 4.11003229e-18] [ 0.00000000e+00 -1.00000000e+00 -6.14997425e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.551918256158736,0.34936046442814084,0.33719463656994647,90.96927478970274,0.31762783933612104,0.5942778712452421,0.6607793032443752,0.1318458053694227,0.5984527663296682,0.639701575648132,0.7857683071845172,0.689064203733809,0.18734767805947514,0.7464496299081169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029503718362583285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.5705,0.34915663,0.33694819,90.9822,0.68212816,0.5943621,0.33899128,0.13184195,0.59854359,0.36005024,0.78534164,0.6891788,0.81281648,0.74642186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72802e-01 8.21726e-07 -2.77836e+00] (Cartesian), [-1.09053133e-06 -8.06477970e-07 -5.00008256e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.57046587793369,0.3491583050259655,0.3369458685688641,90.98218967721789,0.682128298559274,0.594361150666215,0.3389914201004366,0.1318336898676571,0.5985426378315539,0.36005038396838673,0.7853333836039649,0.6891778511446849,0.8128166192023547,0.7464136013046268 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.71773190e-16 7.55778431e-19] [ 0.00000000e+00 1.00000000e+00 3.61469038e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.57046587793369,0.3491583050259655,0.3369458685688641,90.98218967721789,0.682128298559274,0.594361150666215,0.3389914201004366,0.1318336898676571,0.5985426378315539,0.36005038396838673,0.7853333836039649,0.6891778511446849,0.8128166192023547,0.7464136013046268 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029511907286674096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.5892,0.34895595,0.33669496,90.9948,0.68187981,0.59444872,0.33875913,0.13183924,0.59863315,0.35979875,0.78490811,0.68929474,0.8129853,0.74639851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.70245e+01 -6.34521e-08 -3.65338e+00] (Cartesian), [-0.99999731 -0.99999733 -0.99999291] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.589213571712445,0.34895568807537325,0.33669658424201554,90.9948156376354,0.31812018032948364,0.5944514012616446,0.6612408553489912,0.1318463243534842,0.598635827204012,0.6402012365061811,0.784915200627774,0.6892974210650129,0.18701469133454252,0.7464056002065358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.80846454e-18 -4.40296831e-19] [ 0.00000000e+00 -1.00000000e+00 -1.38097920e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.589213571712445,0.34895568807537325,0.33669658424201554,90.9948156376354,0.31812018032948364,0.5944514012616446,0.6612408553489912,0.1318463243534842,0.598635827204012,0.6402012365061811,0.784915200627774,0.6892974210650129,0.18701469133454252,0.7464056002065358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002952012861436377 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.6082,0.34874941,0.33644826,91.0072,0.68162675,0.59453877,0.33852426,0.13183413,0.59872266,0.35954393,0.78446375,0.68941305,0.81315887,0.74637576 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.52141 -2.89605 -1.82595] (Cartesian), [-4.45206920e-06 -9.99997437e-01 -5.00005791e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.60818850806455,0.3487521009424437,0.33644622096215804,91.0072212012828,0.6816302627048416,0.594537827228039,0.3385277659347738,0.13182833828986884,0.5987217143500561,0.3595474418822194,0.7844579600917911,0.6894121075380097,0.813162378309996,0.7463699715931043 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.38574925e-17 4.02057462e-19] [0.00000000e+00 1.00000000e+00 1.75696354e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.60818850806455,0.3487521009424437,0.33644622096215804,91.0072212012828,0.6816302627048416,0.594537827228039,0.3385277659347738,0.13182833828986884,0.5987217143500561,0.3595474418822194,0.7844579600917911,0.6894121075380097,0.813162378309996,0.7463699715931043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00295283646984249 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.6274,0.34854517,0.33619207,91.0195,0.6813685,0.59463237,0.33828655,0.13182668,0.59881237,0.35928564,0.78400815,0.6895338,0.81333716,0.74635341 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.70612e+01 -1.96542e-06 -3.65025e+00] (Cartesian), [-0.999995 -0.99999568 -0.99998884] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.627418084649456,0.34854704186428864,0.33619423809180304,91.01947549316262,0.3186311649926725,0.5946370275211372,0.6617131110604695,0.13183784390531716,0.5988170304335985,0.6407140253568429,0.7840193191512717,0.6895384621752596,0.18666250174608792,0.746364571089341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.73491450e-18 -4.04082812e-19] [ 0.00000000e+00 1.00000000e+00 -7.02771624e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.627418084649456,0.34854704186428864,0.33619423809180304,91.01947549316262,0.3186311649926725,0.5946370275211372,0.6617131110604695,0.13183784390531716,0.5988170304335985,0.6407140253568429,0.7840193191512717,0.6895384621752596,0.18666250174608792,0.746364571089341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029536601499872673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.6469,0.34834113,0.33594243,91.0316,0.6811045,0.59472964,0.33804591,0.13181689,0.59890254,0.35902373,0.7835409,0.68965708,0.81352016,0.74633125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65361e+01 4.57718e-07 1.91704e+00] (Cartesian), [-9.99995312e-01 -9.99995154e-01 -2.94301398e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.64693056571078,0.34833998294569407,0.33594008309339835,91.03164467864717,0.3188955816583936,0.5947344095760776,0.6619541702818248,0.13181394913054634,0.5989073023919655,0.6409763533472874,0.7835379545196093,0.6896618426585344,0.18647992000983205,0.7463283072404285 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.57996932e-17 -5.52509768e-18] [ 0.00000000e+00 -1.00000000e+00 2.01340583e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.64693056571078,0.34833998294569407,0.33594008309339835,91.03164467864717,0.3188955816583936,0.5947344095760776,0.6619541702818248,0.13181394913054634,0.5989073023919655,0.6409763533472874,0.7835379545196093,0.6896618426585344,0.18647992000983205,0.7463283072404285 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002954482025977142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.6668,0.34812921,0.33567931,91.0438,0.68083418,0.59483077,0.33780221,0.13180469,0.59899342,0.35875806,0.78306148,0.68978297,0.81370788,0.74630909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71766e-01 2.71042e-07 -2.78410e+00] (Cartesian), [-1.31928177e-06 -1.22585451e-06 -4.99992502e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.66675542308599,0.34813040664669287,0.33568320268950874,91.04379925882697,0.680834228463115,0.5948295015856127,0.3378022602050898,0.13181219262966182,0.5989921467764172,0.3587581019628964,0.7830689757579712,0.6897817001885229,0.813707923654558,0.7463165897585786 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.99945833e-07 9.99999407e-01 6.06959580e-09] [ 1.00000003e+00 3.99945833e-07 -2.65569764e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.66675542308599,0.34813040664669287,0.33568320268950874,91.04379925882697,0.680834228463115,0.5948295015856127,0.3378022602050898,0.13181219262966182,0.5989921467764172,0.3587581019628964,0.7830689757579712,0.6897817001885229,0.813707923654558,0.7463165897585786 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029552999777198003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.6869,0.34791963,0.33542479,91.056,0.68055703,0.59493599,0.33755545,0.13179008,0.59908525,0.35848847,0.78256933,0.6899116,0.81390037,0.74628679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65755e+01 1.19019e-06 1.92495e+00] (Cartesian), [-9.99998894e-01 -9.99998484e-01 -1.21254245e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.686922042373492,0.3479177866438135,0.3354231060031811,91.0559952336644,0.3194431718961481,0.5949373020938349,0.6624447544125927,0.13178886433423798,0.5990865601547537,0.6415117383831107,0.7825681186125686,0.6899129096145384,0.18609983676212763,0.7462855798064676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.22913878e-17 -7.80958783e-20] [ 0.00000000e+00 -1.00000000e+00 2.52398934e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.686922042373492,0.3479177866438135,0.3354231060031811,91.0559952336644,0.3194431718961481,0.5949373020938349,0.6624447544125927,0.13178886433423798,0.5990865601547537,0.6415117383831107,0.7825681186125686,0.6899129096145384,0.18609983676212763,0.7462855798064676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002956111429863551 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.7075,0.34770013,0.33516086,91.0683,0.68027234,0.59504553,0.33730555,0.13177301,0.59917833,0.35821474,0.7820639,0.69004307,0.81409764,0.74626407 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71371e-01 6.53405e-07 -2.78668e+00] (Cartesian), [-1.13257455e-06 -9.07619754e-07 -5.00005884e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.707465740899092,0.3477015337405981,0.33515908241832815,91.06831577682391,0.6802724475960262,0.5950445073325168,0.33730566746837004,0.13176712724376083,0.5991773097905388,0.3582148572884633,0.7820580189165656,0.6900420528234423,0.8140977476477421,0.7462581817726381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.27445369e-17 -1.71131206e-18] [ 0.00000000e+00 -1.00000000e+00 2.34114155e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.707465740899092,0.3477015337405981,0.33515908241832815,91.06831577682391,0.6802724475960262,0.5950445073325168,0.33730566746837004,0.13176712724376083,0.5991773097905388,0.3582148572884633,0.7820580189165656,0.6900420528234423,0.8140977476477421,0.7462581817726381 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002956913999442931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.7284,0.34748093,0.33489156,91.0808,0.67997931,0.59515968,0.33705232,0.13175289,0.59927294,0.35793696,0.78154429,0.69017751,0.81429977,0.74624077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66163e+01 -4.37525e-07 1.93309e+00] (Cartesian), [-9.99996699e-01 -9.99996850e-01 -1.01262842e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.728421069393676,0.34748095505695675,0.33489064227126847,91.0808432070003,0.3200206164367294,0.5951629005577812,0.6629476012772906,0.13175187543386135,0.5992761669271927,0.6420629637354116,0.7815432753467666,0.690180738377657,0.18570015893632524,0.7462397544148274 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.59119202e-16 -1.25290706e-18] [ 0.00000000e+00 -1.00000000e+00 -5.58499463e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.728421069393676,0.34748095505695675,0.33489064227126847,91.0808432070003,0.3200206164367294,0.5951629005577812,0.6629476012772906,0.13175187543386135,0.5992761669271927,0.6420629637354116,0.7815432753467666,0.690180738377657,0.18570015893632524,0.7462397544148274 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029577040007900263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.7498,0.34725788,0.33461892,91.0937,0.67967722,0.5952788,0.33679592,0.13172994,0.5993694,0.35765472,0.78100989,0.69031508,0.81450681,0.74621661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66374e+01 1.54808e-06 1.93730e+00] (Cartesian), [-9.99999276e-01 -9.99998744e-01 -6.99040813e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.749828892275193,0.3472554353785752,0.33461697001713747,91.09365420336333,0.32032304795809985,0.5952797884771375,0.6632043434852203,0.1317292380310482,0.5993703893784215,0.6423455509839228,0.7810091908407226,0.6903160701322426,0.1854934581084452,0.7462159065874996 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.05701596e-17 2.06846464e-18] [ 0.00000000e+00 -1.00000000e+00 1.20927367e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.749828892275193,0.3472554353785752,0.33461697001713747,91.09365420336333,0.32032304795809985,0.5952797884771375,0.6632043434852203,0.1317292380310482,0.5993703893784215,0.6423455509839228,0.7810091908407226,0.6903160701322426,0.1854934581084452,0.7462159065874996 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002958477401205556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.7717,0.34702505,0.33433701,91.1068,0.6793651,0.59540332,0.33653629,0.13170368,0.59946806,0.35736794,0.7804597,0.69045593,0.81471884,0.7461913 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.72004e+01 1.60208e-07 -3.63959e+00] (Cartesian), [-0.99999933 -0.99999928 -0.99999941] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.77173346575301,0.34702416258103336,0.3343373313101955,91.10684796851164,0.3206349278249704,0.5954040112385734,0.6634637370120351,0.13170427287337483,0.5994687568247941,0.6426320874553049,0.7804602915428132,0.6904566268720327,0.1852811850665939,0.7461918895642103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.10811410e-07 -1.00000029e+00 -1.51520715e-10] [-1.00000078e+00 -3.10811410e-07 7.01481345e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.77173346575301,0.34702416258103336,0.3343373313101955,91.10684796851164,0.3206349278249704,0.5954040112385734,0.6634637370120351,0.13170427287337483,0.5994687568247941,0.6426320874553049,0.7804602915428132,0.6904566268720327,0.1852811850665939,0.7461918895642103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029592297698240303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.7942,0.34678639,0.33404985,91.1205,0.67904189,0.59553372,0.3362735,0.13167373,0.59956932,0.35707646,0.77989271,0.69060026,0.81493596,0.74616456 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70504e-01 -4.24456e-07 -2.79197e+00] (Cartesian), [-4.62203431e-07 -6.07964604e-07 -4.99997819e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.79418502027609,0.34678626093755255,0.3340508491561012,91.12053339135846,0.6790418157504857,0.5955331895268015,0.33627342263570964,0.13167591029224712,0.599568780483634,0.3570763906608135,0.7798948933093548,0.6905997224102283,0.8149358883767523,0.746166741882131 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.16498365e-18 -8.53113727e-19] [ 0.00000000e+00 -1.00000000e+00 7.12057414e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.79418502027609,0.34678626093755255,0.3340508491561012,91.12053339135846,0.6790418157504857,0.5955331895268015,0.33627342263570964,0.13167591029224712,0.599568780483634,0.3570763906608135,0.7798948933093548,0.6905997224102283,0.8149358883767523,0.746166741882131 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002959946757574648 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.8173,0.34654195,0.3337575,91.1349,0.67870569,0.59567135,0.33600733,0.13163807,0.59967406,0.3567801,0.77930677,0.69074844,0.81515821,0.74613566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.62215 2.91395 -1.81807] (Cartesian), [-1.00000421e+00 3.41053809e-06 -5.00006152e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.817292210938408,0.34653947422224146,0.33375556108127413,91.13494917679412,0.6787095041657947,0.5956709489757279,0.3360111382383641,0.13163191370098182,0.5996736572875314,0.3567839062305232,0.779300614216168,0.690748036414474,0.8151620156833719,0.7461295068902962 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.48806504e-07 -9.99999321e-01 -7.45787374e-09] [-1.00000003e+00 -4.48806504e-07 3.13759700e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.817292210938408,0.34653947422224146,0.33375556108127413,91.13494917679412,0.6787095041657947,0.5956709489757279,0.3360111382383641,0.13163191370098182,0.5996736572875314,0.3567839062305232,0.779300614216168,0.690748036414474,0.8151620156833719,0.7461295068902962 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029604591829244663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.8421,0.3462573,0.33343229,91.1525,0.67834132,0.59583093,0.33573292,0.1315674,0.59979144,0.35647828,0.77868243,0.690904,0.81538469,0.74609727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69981e+01 -1.61935e-06 -8.38868e-01] (Cartesian), [-1.00000027 -1.00000082 -0.50000267] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.842122133082793,0.34625880848454316,0.33343130791632564,91.15250587371465,0.6783410465779749,0.40416852437580975,0.6642668053010568,0.8684299236719115,0.40020801056726873,0.6435214469140893,0.2213148982419333,0.30909545851225184,0.1846150276528497,0.25390006090299044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.47799292e-17 -1.98279585e-18] [ 0.00000000e+00 1.00000000e+00 -2.48072376e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.842122133082793,0.34625880848454316,0.33343130791632564,91.15250587371465,0.6783410465779749,0.40416852437580975,0.6642668053010568,0.8684299236719115,0.40020801056726873,0.6435214469140893,0.2213148982419333,0.30909545851225184,0.1846150276528497,0.25390006090299044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029598068474152206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.8748,0.34579965,0.33295802,91.1875,0.67785475,0.59609821,0.33543178,0.13128734,0.59997476,0.3561699,0.77790888,0.6910868,0.81560948,0.74600564 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.91837 2.91765 -4.61041] (Cartesian), [-9.99995517e-01 -3.08408360e-06 -9.99990086e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.874808614640187,0.3458020942125319,0.3329604344176517,91.1874978294212,0.32214147123197756,0.5960989086773629,0.6645644342518839,0.13129725252300828,0.5999754588197286,0.6438263160257791,0.7779187896496726,0.6910875034125745,0.18438674063061938,0.7460155507057751 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.62513330e-17 -2.12621946e-19] [ 0.00000000e+00 1.00000000e+00 -3.78532249e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.874808614640187,0.3458020942125319,0.3329604344176517,91.1874978294212,0.32214147123197756,0.5960989086773629,0.6645644342518839,0.13129725252300828,0.5999754588197286,0.6438263160257791,0.7779187896496726,0.6910875034125745,0.18438674063061938,0.7460155507057751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002952826360593533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.9571,0.34427467,0.33151305,91.3493,0.67634613,0.59704388,0.33536562,0.12962945,0.60060129,0.35592764,0.77620188,0.69142536,0.81579367,0.74552357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.68391e+01 2.30767e-06 1.99717e+00] (Cartesian), [-9.99999957e-01 -9.99999167e-01 -4.07216399e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.95712968242169,0.34427129229946385,0.33150995586484233,91.34933099668643,0.3236542632158702,0.5970443205210392,0.6646347728293689,0.12962538158498393,0.6006017267752932,0.644072754545393,0.7761978116716599,0.6914257943004634,0.1842067249117481,0.7455194958416511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.62995583e-17 -1.15459502e-18] [ 0.00000000e+00 1.00000000e+00 1.44749020e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.95712968242169,0.34427129229946385,0.33150995586484233,91.34933099668643,0.3236542632158702,0.5970443205210392,0.6646347728293689,0.12962538158498393,0.6006017267752932,0.644072754545393,0.7761978116716599,0.6914257943004634,0.1842067249117481,0.7455194958416511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029550104023675842 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.9735,0.34421893,0.33135181,91.3472,0.67605685,0.59707918,0.33518028,0.12984502,0.60064119,0.35562411,0.77570863,0.69155641,0.81604376,0.74554577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.65394e-01 4.74062e-07 -2.79954e+00] (Cartesian), [-1.84240313e-07 -2.19628093e-08 -4.99997326e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.97349386389942,0.34421958258118335,0.33135269936543815,91.34716310669283,0.6760569308171777,0.5970790804945676,0.3351803637597704,0.129847689602284,0.600641091438356,0.35562418734695056,0.7757113042984036,0.6915563102158129,0.816043846029878,0.7455484451276091 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.82006512e-16 3.30388922e-18] [ 0.00000000e+00 1.00000000e+00 -1.28637836e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.97349386389942,0.34421958258118335,0.33135269936543815,91.34716310669283,0.6760569308171777,0.5970790804945676,0.3351803637597704,0.129847689602284,0.600641091438356,0.35562418734695056,0.7757113042984036,0.6915563102158129,0.816043846029878,0.7455484451276091 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029573669877100642 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.9891,0.34418539,0.33121825,91.3417,0.67579085,0.59710064,0.33498006,0.13010385,0.60067167,0.35531229,0.77521896,0.69168771,0.8163017,0.74557869 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.68710e+01 -1.24577e-06 1.99966e+00] (Cartesian), [-9.99996717e-01 -9.99997143e-01 1.34876405e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.98914497658748,0.3441859354470361,0.3312167137806576,91.34165612425083,0.3242089368377632,0.59710371329935,0.6650197246804974,0.1301051972267815,0.6006747421816232,0.6446874983432255,0.7752203054359683,0.6916907829386323,0.18369808356298536,0.7455800361208755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.27804915e-08 1.00000041e+00 -3.83641706e-09] [ 1.00000028e+00 -8.27804916e-08 -1.54049500e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=16.98914497658748,0.3441859354470361,0.3312167137806576,91.34165612425083,0.3242089368377632,0.59710371329935,0.6650197246804974,0.1301051972267815,0.6006747421816232,0.6446874983432255,0.7752203054359683,0.6916907829386323,0.18369808356298536,0.7455800361208755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002959843120319968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.0046,0.34415982,0.33109276,91.334,0.67553717,0.59711433,0.33476731,0.13039618,0.60069685,0.35499302,0.77472264,0.69182095,0.8165678,0.74561871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.65985e-01 1.27074e-07 -2.80246e+00] (Cartesian), [-1.00388737e-06 -9.60460361e-07 -5.00001674e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.004562146044556,0.34416071855138297,0.3310929300737409,91.33398511482136,0.6755371899368401,0.5971133458914988,0.33476733313369933,0.13039450421471965,0.6006958633888293,0.3549930419848124,0.7747209618157207,0.6918199657243602,0.8165678216743815,0.7456170330972591 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.73597452e-17 -5.27096005e-19] [ 0.00000000e+00 1.00000000e+00 -1.28728827e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.004562146044556,0.34416071855138297,0.3310929300737409,91.33398511482136,0.6755371899368401,0.5971133458914988,0.33476733313369933,0.13039450421471965,0.6006958633888293,0.3549930419848124,0.7747209618157207,0.6918199657243602,0.8165678216743815,0.7456170330972591 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029624146872957212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.02,0.34413631,0.33097532,91.3247,0.67529018,0.59712307,0.33454296,0.13071936,0.60071866,0.35466655,0.77421386,0.6919571,0.81684259,0.74566416 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.71734 -2.9286 -1.80365] (Cartesian), [-4.77819665e-06 -9.99996651e-01 -4.99996404e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.019989146115794,0.3441393265212608,0.33097704839615616,91.32467913191597,0.6752942453431021,0.5971223577096405,0.3345470240002582,0.13072295242038923,0.6007179499045072,0.35467061643881576,0.7742174524675638,0.6919563816529832,0.8168466523814069,0.7456677545068029 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.83272822e-07 -1.00000007e+00 1.94273221e-09] [-9.99999782e-01 1.83272822e-07 -3.07255457e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.019989146115794,0.3441393265212608,0.33097704839615616,91.32467913191597,0.6752942453431021,0.5971223577096405,0.3345470240002582,0.13072295242038923,0.6007179499045072,0.35467061643881576,0.7742174524675638,0.6919563816529832,0.8168466523814069,0.7456677545068029 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002965066959097602 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.0356,0.34412055,0.33086595,91.314,0.6750461,0.59712853,0.33430731,0.13107403,0.60073829,0.354333,0.77368815,0.6920969,0.81712679,0.74571412 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.33482e-01 -1.52618e-06 -5.61120e+00] (Cartesian), [-2.55828337e-07 -7.76507350e-07 -9.99999554e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.035586224852388,0.34411895724909775,0.3308665668568321,91.31403879736044,0.32495363484621076,0.40287095516438964,0.3343070515937037,0.8689264197767039,0.399261189087895,0.35433274084522026,0.22631229405269737,0.30790257895420914,0.8171265284106423,0.2542863261355719 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.48434507e-16 1.37336982e-18] [ 0.00000000e+00 -1.00000000e+00 -3.95988759e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.035586224852388,0.34411895724909775,0.3308665668568321,91.31403879736044,0.32495363484621076,0.40287095516438964,0.3343070515937037,0.8689264197767039,0.399261189087895,0.35433274084522026,0.22631229405269737,0.30790257895420914,0.8171265284106423,0.2542863261355719 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029672144557656354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.0551,0.34402026,0.33068701,91.3111,0.6747381,0.59718314,0.33405707,0.13135461,0.60078791,0.35399203,0.77307897,0.69225195,0.81741669,0.74574078 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.66968e-01 -2.33345e-06 -2.80728e+00] (Cartesian), [-6.34297558e-07 -1.42971259e-06 -4.99996967e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.055066714596553,0.3440180888723329,0.33068918523209345,91.31114662761844,0.6747377008858815,0.5971821042930132,0.33405667316031074,0.13135764038540532,0.6007868746438441,0.353991635678635,0.7730820038785571,0.6922509184659213,0.8174162951347131,0.7457438112468335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.74184850e-17 2.71149902e-18] [ 0.00000000e+00 -1.00000000e+00 2.55470147e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.055066714596553,0.3440180888723329,0.33068918523209345,91.31114662761844,0.6747377008858815,0.5971821042930132,0.33405667316031074,0.13135764038540532,0.6007868746438441,0.353991635678635,0.7730820038785571,0.6922509184659213,0.8174162951347131,0.7457438112468335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029665889423116905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.0928,0.34352476,0.33016241,91.3524,0.67409677,0.59749337,0.33380118,0.13112579,0.60099379,0.35364447,0.77213633,0.69246507,0.81769285,0.74563276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69739e+01 1.97238e-06 2.01281e+00] (Cartesian), [-1.00000042e+00 -9.99999749e-01 -8.08959452e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.092824211964608,0.3435218321606631,0.3301599908755058,91.35235879473647,0.32590357059019703,0.5974932852045716,0.6661991529995469,0.13112498388761784,0.600993705835206,0.646355861783609,0.7721355252053315,0.6924649879180298,0.18230748985136508,0.7456319494608417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.22034268e-17 1.88340112e-18] [ 0.00000000e+00 -1.00000000e+00 9.70725390e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.092824211964608,0.3435218321606631,0.3301599908755058,91.35235879473647,0.32590357059019703,0.5974932852045716,0.6661991529995469,0.13112498388761784,0.600993705835206,0.646355861783609,0.7721355252053315,0.6924649879180298,0.18230748985136508,0.7456319494608417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002965372547364872 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.1357,0.34292734,0.32953425,91.4061,0.67333629,0.59787088,0.33358269,0.1307828,0.60124147,0.35329569,0.7710894,0.6926951,0.81797122,0.74548701 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.64839e-01 4.08558e-07 -2.81094e+00] (Cartesian), [-6.42148200e-07 -5.03095602e-07 -4.99995466e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.1356804737024,0.3429282413867726,0.3295363125064342,91.40611632331567,0.6733363593124533,0.5978703078982541,0.3335827586515451,0.1307873385748941,0.6012408995620901,0.35329576339812524,0.7710939380121,0.6926945305796801,0.8179712897738711,0.7454915405763145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.90222402e-17 -3.85382395e-18] [ 0.00000000e+00 1.00000000e+00 -7.72284576e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.1356804737024,0.3429282413867726,0.3295363125064342,91.40611632331567,0.6733363593124533,0.5978703078982541,0.3335827586515451,0.1307873385748941,0.6012408995620901,0.35329576339812524,0.7710939380121,0.6926945305796801,0.8179712897738711,0.7454915405763145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029629514861867863 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.1887,0.34213175,0.32871596,91.4863,0.67233672,0.59838527,0.33345331,0.13017829,0.60157538,0.35295238,0.76984661,0.69295588,0.81824515,0.74526137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.62953e-01 1.41470e-06 -2.81282e+00] (Cartesian), [-1.50882334e-06 -1.02770069e-06 -4.99994954e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.18865137066247,0.3421343973389923,0.32871843147303503,91.48627533473564,0.6723369564608104,0.5983840047138811,0.3334535536766076,0.13018333828236428,0.6015741067471807,0.35295261635333414,0.7698516524986785,0.6929546150157737,0.818245394456929,0.7452664166452487 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.98682458e-07 -1.00000080e+00 1.52935763e-08] [-9.99999216e-01 9.98682458e-07 -1.51969187e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.18865137066247,0.3421343973389923,0.32871843147303503,91.48627533473564,0.6723369564608104,0.5983840047138811,0.3334535536766076,0.13018333828236428,0.6015741067471807,0.35295261635333414,0.7698516524986785,0.6929546150157737,0.818245394456929,0.7452664166452487 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002960470162499296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.2345,0.34156488,0.32809771,91.5376,0.67142747,0.59897106,0.33347964,0.12946605,0.60181208,0.35259225,0.76859855,0.69322319,0.81862094,0.74512996 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.61813e-01 4.10285e-07 -2.81514e+00] (Cartesian), [-5.78857445e-07 -4.39463737e-07 -4.99995398e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.234483322811904,0.3415656555455078,0.3280997206229178,91.5376175193787,0.6714275401097869,0.5989705462715555,0.33347971342849136,0.12947065640653932,0.6018115661440795,0.35259232092243764,0.7686031486809894,0.6932226767488463,0.818621013595249,0.7451345593434562 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.04626753e-07 9.99999925e-01 -2.58833814e-10] [ 9.99999759e-01 -1.04626753e-07 3.04074445e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.234483322811904,0.3415656555455078,0.3280997206229178,91.5376175193787,0.6714275401097869,0.5989705462715555,0.33347971342849136,0.12947065640653932,0.6018115661440795,0.35259232092243764,0.7686031486809894,0.6932226767488463,0.818621013595249,0.7451345593434562 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002959719533001162 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.258,0.34153436,0.32798123,91.5177,0.67098206,0.5994294,0.3335334,0.12907515,0.60181733,0.3521845,0.76763262,0.69345539,0.81911753,0.74522049 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.62569e-01 -1.30597e-06 -2.81796e+00] (Cartesian), [-1.10746730e-06 -1.55060666e-06 -5.00006075e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.2579534435095,0.34153371111633274,0.32798008024528946,91.51772814915651,0.6709818359442394,0.5994280684510056,0.33353317757164097,0.12906907893719533,0.6018159967955117,0.3521842742307349,0.7676265487099574,0.693454061574281,0.8191173119775036,0.7452144156156106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.51000476e-17 -1.02382991e-18] [ 0.00000000e+00 1.00000000e+00 1.19315537e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.2579534435095,0.34153371111633274,0.32798008024528946,91.51772814915651,0.6709818359442394,0.5994280684510056,0.33353317757164097,0.12906907893719533,0.6018159967955117,0.3521842742307349,0.7676265487099574,0.693454061574281,0.8191173119775036,0.7452144156156106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029590053881824647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.2791,0.34156872,0.32792217,91.4878,0.670591,0.59990723,0.33364164,0.12867801,0.60179314,0.35174897,0.76668691,0.69368969,0.81964174,0.74534094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.57832 2.951 1.02675] (Cartesian), [-9.99995783e-01 -3.34489565e-06 -2.87423033e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.279111904046513,0.34157106349428584,0.32791922453439437,91.48780834679773,0.32940522245483417,0.5999076617850068,0.666354583501999,0.12867513448626489,0.6017935736846094,0.6482472457074127,0.7666840392326251,0.6936901259983455,0.1803544828968187,0.7453380671806846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.15817146e-17 -4.20702619e-20] [ 0.00000000e+00 -1.00000000e+00 -2.72734352e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.279111904046513,0.34157106349428584,0.32791922453439437,91.48780834679773,0.32940522245483417,0.5999076617850068,0.666354583501999,0.12867513448626489,0.6017935736846094,0.6482472457074127,0.7666840392326251,0.6936901259983455,0.1803544828968187,0.7453380671806846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029581214354601074 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.2997,0.34164176,0.32787852,91.453,0.6702149,0.60043016,0.33382647,0.1282156,0.6017564,0.35128548,0.76573538,0.69393049,0.82018837,0.74547517 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.77071e+01 1.22980e-06 -3.59670e+00] (Cartesian), [-0.99999857 -0.99999816 -0.9999951 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.29974745771705,0.3416393604937554,0.32787892149102466,91.45300599253324,0.3297853052662041,0.600431791735651,0.6661737391516704,0.12822050019168918,0.601758036677779,0.6487147274228524,0.7657402801987585,0.6939321191592396,0.1798118405578362,0.7454800758382456 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.86271273e-07 9.99999310e-01 1.31058002e-08] [ 1.00000071e+00 8.86271273e-07 -1.32875840e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.29974745771705,0.3416393604937554,0.32787892149102466,91.45300599253324,0.3297853052662041,0.600431791735651,0.6661737391516704,0.12822050019168918,0.601758036677779,0.6487147274228524,0.7657402801987585,0.6939321191592396,0.1798118405578362,0.7454800758382456 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029569027802270344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.3206,0.34172604,0.32784661,91.415,0.66983231,0.60102868,0.33412719,0.12761179,0.60171236,0.35079156,0.76476198,0.69418129,0.82076066,0.74561814 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.59958 2.95945 1.02374] (Cartesian), [-9.99997205e-01 -2.97779472e-06 -3.23381045e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.320599655998247,0.3417280166735111,0.3278452554736167,91.41496828721945,0.3301648067169064,0.601028589913648,0.6658699275189139,0.1276114699379698,0.6017122732804958,0.6492055575697764,0.764761653275954,0.6941811955750223,0.17923645382956307,0.7456178131307134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.98797532e-08 -9.99999799e-01 -1.46821365e-09] [-9.99999767e-01 1.98797531e-08 -2.04465208e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.320599655998247,0.3417280166735111,0.3278452554736167,91.41496828721945,0.3301648067169064,0.601028589913648,0.6658699275189139,0.1276114699379698,0.6017122732804958,0.6492055575697764,0.764761653275954,0.6941811955750223,0.17923645382956307,0.7456178131307134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00295503497433898 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.3425,0.34183653,0.32780741,91.3747,0.66940897,0.60177227,0.33464155,0.12669069,0.60166371,0.35026043,0.76373657,0.69444931,0.82137303,0.74576737 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74888e+01 1.38576e-06 -7.85920e-01] (Cartesian), [-0.99999721 -0.99999674 -0.49999932] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.34252207285687,0.34183439321115,0.3278066019998908,91.3746618973645,0.6694092049360585,0.39823075252500106,0.6653586788477961,0.8733099892173797,0.3983393172542624,0.6497398055381132,0.23626410549456667,0.3055537135971027,0.178627207555285,0.25423330933174393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.07538594e-17 1.15157048e-18] [ 0.00000000e+00 1.00000000e+00 6.49228622e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.34252207285687,0.34183439321115,0.3278066019998908,91.3746618973645,0.6694092049360585,0.39823075252500106,0.6653586788477961,0.8733099892173797,0.3983393172542624,0.6497398055381132,0.23626410549456667,0.3055537135971027,0.178627207555285,0.25423330933174393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002951151989363973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.3688,0.34196951,0.32773133,91.3334,0.66879363,0.60298255,0.33583186,0.12467057,0.60161275,0.34966201,0.76250595,0.69476955,0.82210757,0.74592229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.89281 2.9698 -1.81302] (Cartesian), [-1.00000431e+00 2.56515084e-06 -4.99994205e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.368787357730405,0.34196740590396885,0.32773372635329423,91.33339870743113,0.6687970726621502,0.6029816766288147,0.3358352936751246,0.12467636532902793,0.6016118720122889,0.3496654443536383,0.7625117469384162,0.6947686740974923,0.8221110060494745,0.7459280846199807 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.18543893e-17 -3.69920850e-18] [ 0.00000000e+00 1.00000000e+00 -7.30490349e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.368787357730405,0.34196740590396885,0.32773372635329423,91.33339870743113,0.6687970726621502,0.6029816766288147,0.3358352936751246,0.12467636532902793,0.6016118720122889,0.3496654443536383,0.7625117469384162,0.6947686740974923,0.8221110060494745,0.7459280846199807 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029140812781788166 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.5484,0.34406556,0.32655399,91.0347,0.66205497,0.62254504,0.36762264,0.093984179,0.60116772,0.3438354,0.75524668,0.69718216,0.82773989,0.74711762 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79876e+01 -2.34505e-07 -3.68766e+00] (Cartesian), [-0.99999928 -0.99999935 -0.9999917 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.548403503638863,0.3440664383226593,0.32655598822082343,91.03473129809188,0.3379449961069878,0.6225457296645154,0.6323773161633244,0.09399247819765488,0.6011684091631795,0.6561645575972148,0.7552549820168317,0.6971828501272292,0.17226007301259647,0.7471259164895703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.11628297e-17 6.53181841e-19] [0.00000000e+00 1.00000000e+00 1.60867705e-19] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.548403503638863,0.3440664383226593,0.32655598822082343,91.03473129809188,0.3379449961069878,0.6225457296645154,0.6323773161633244,0.09399247819765488,0.6011684091631795,0.6561645575972148,0.7552549820168317,0.6971828501272292,0.17226007301259647,0.7471259164895703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00291617543212733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.5619,0.34425091,0.32648518,90.9796,0.66210279,0.62305484,0.36801037,0.093476491,0.60110378,0.34307801,0.75495106,0.69737562,0.82810257,0.74728418 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.80050e+01 4.90392e-07 -3.69747e+00] (Cartesian), [-0.99999566 -0.9999955 -0.99999968] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.561940581772546,0.34424755381960537,0.32648465620281253,90.97960976860183,0.3378972889130264,0.6230592572699198,0.6319897112529739,0.09347680791465063,0.6011081994407608,0.6569220741055238,0.7549513731130253,0.6973800418643825,0.1718975066201176,0.7472844942068559 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.07194372e-07 1.00000006e+00 1.37698392e-09] [ 1.00000054e+00 3.07194372e-07 -4.75508278e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.561940581772546,0.34424755381960537,0.32648465620281253,90.97960976860183,0.3378972889130264,0.6230592572699198,0.6319897112529739,0.09347680791465063,0.6011081994407608,0.6569220741055238,0.7549513731130253,0.6973800418643825,0.1718975066201176,0.7472844942068559 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002918261894304181 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.5756,0.34443205,0.32641275,90.9234,0.66216665,0.62353669,0.36828576,0.09297568,0.60103906,0.34230291,0.75465372,0.69757247,0.82846793,0.74745247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.80227e+01 2.38018e-08 -3.70740e+00] (Cartesian), [-0.99999532 -0.99999532 -0.99999458] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.575645113855145,0.3444309859454394,0.32641293877000255,90.92337030461381,0.3378333505647003,0.62354137348878,0.6317142429868252,0.0929810979666037,0.601043744995974,0.6576970954939165,0.7546591390894222,0.6975771544901066,0.17153207397340964,0.7474578851229425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.30904709e-18 7.74641526e-19] [0.00000000e+00 1.00000000e+00 7.99852044e-19] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.575645113855145,0.3444309859454394,0.32641293877000255,90.92337030461381,0.3378333505647003,0.62354137348878,0.6317142429868252,0.0929810979666037,0.601043744995974,0.6576970954939165,0.7546591390894222,0.6975771544901066,0.17153207397340964,0.7474578851229425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002920296575129117 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.5897,0.34461645,0.32633871,90.8655,0.66224616,0.62400042,0.36844462,0.092461801,0.60097292,0.34149966,0.75435122,0.69777519,0.82884059,0.74762416 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.64735e-01 6.09955e-07 -5.71235e+00] (Cartesian), [-7.18510902e-07 -5.17263706e-07 -9.99998302e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.58967402646826,0.34461974841013454,0.3263396167484672,90.86548401866673,0.33775393999401493,0.37599895826336005,0.3684447251940772,0.907539896994578,0.3990264579746128,0.3414997639511245,0.24565047962345132,0.3022241965004073,0.8288406941853705,0.25237753434336163 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.06434875e-16 -6.95260087e-19] [ 0.00000000e+00 1.00000000e+00 3.99745072e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.58967402646826,0.34461974841013454,0.3263396167484672,90.86548401866673,0.33775393999401493,0.37599895826336005,0.3684447251940772,0.907539896994578,0.3990264579746128,0.3414997639511245,0.24565047962345132,0.3022241965004073,0.8288406941853705,0.25237753434336163 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002922214911510935 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6042,0.34482112,0.32626305,90.8052,0.66234231,0.62445576,0.36846914,0.091909263,0.60090449,0.34065369,0.75403942,0.69798704,0.82922642,0.74780148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.77757e+01 4.66280e-07 -8.70614e-01] (Cartesian), [-0.9999972 -0.99999704 -0.49999886] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.60423216553208,0.34481788027411425,0.32626311724401325,90.80522641627438,0.6623423887157736,0.3755471149999352,0.6315309323604972,0.9080918720282507,0.39909839198997177,0.6593463894218974,0.24596171520508747,0.3020158363954717,0.17077365824688853,0.25219965188809246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.97710398e-17 1.14961499e-18] [ 0.00000000e+00 1.00000000e+00 -1.01240423e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.60423216553208,0.34481788027411425,0.32626311724401325,90.80522641627438,0.6623423887157736,0.3755471149999352,0.6315309323604972,0.9080918720282507,0.39909839198997177,0.6593463894218974,0.24596171520508747,0.3020158363954717,0.17077365824688853,0.25219965188809246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029239004644029927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6191,0.34501762,0.32618579,90.7432,0.66246909,0.62489104,0.36832115,0.091308571,0.60083434,0.33978373,0.75372096,0.69820425,0.82961703,0.74798252 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.32527 -3.03945 -4.72896] (Cartesian), [ 4.03394185e-06 -1.00000403e+00 -9.99992786e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.619100348150724,0.3450148342098701,0.32618760589424617,90.74324793333143,0.33752687835173933,0.624891042958283,0.6316748227136253,0.09131578460150269,0.6008343417507827,0.6602122404971366,0.7537281784878285,0.6982042487002738,0.17037893447228303,0.7479897340685429 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.20191922e-16 3.26611380e-20] [ 0.00000000e+00 1.00000000e+00 -2.36209258e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.619100348150724,0.3450148342098701,0.32618760589424617,90.74324793333143,0.33752687835173933,0.624891042958283,0.6316748227136253,0.09131578460150269,0.6008343417507827,0.6602122404971366,0.7537281784878285,0.6982042487002738,0.17037893447228303,0.7479897340685429 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029252580944944327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6331,0.3451747,0.32613097,90.6835,0.66265333,0.62525731,0.36798854,0.090707354,0.60076664,0.3389816,0.75341436,0.69840729,0.82997497,0.74815579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75225e+01 2.42284e-07 1.97169e+00] (Cartesian), [-9.9999805e-01 -9.9999797e-01 -2.3186499e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.633116871739542,0.34517288149840447,0.3261279475229409,90.68347546149353,0.33734670509831644,0.6252593026215327,0.632011496329541,0.09070503532960261,0.6007686303935804,0.6610184428351396,0.7534120379168345,0.6984092790319509,0.17002506969426634,0.7481534744514724 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.97280511e-17 5.76678405e-19] [0.00000000e+00 1.00000000e+00 4.41074074e-19] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.633116871739542,0.34517288149840447,0.3261279475229409,90.68347546149353,0.33734670509831644,0.6252593026215327,0.632011496329541,0.09070503532960261,0.6007686303935804,0.6610184428351396,0.7534120379168345,0.6984092790319509,0.17002506969426634,0.7481534744514724 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002926282712324777 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.646,0.34529072,0.32608523,90.6271,0.66288957,0.6255517,0.36749766,0.09011733,0.60070268,0.33826504,0.75312515,0.69859164,0.83029376,0.7483182 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88994e-01 -3.06814e-07 -2.86249e+00] (Cartesian), [-4.07864021e-07 -5.08574907e-07 -4.99996734e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.645980386076776,0.34528917206003634,0.32608674627239803,90.62708622584277,0.662889523866066,0.6255512384293924,0.36749761343199666,0.09012059594432142,0.600702219557353,0.3382649884193949,0.7531284122166748,0.6985911850022457,0.8302937105111211,0.7483214666060072 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.45036000e-07 -9.99999343e-01 -3.93268303e-09] [-1.00000004e+00 -4.45036000e-07 1.74363854e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.645980386076776,0.34528917206003634,0.32608674627239803,90.62708622584277,0.662889523866066,0.6255512384293924,0.36749761343199666,0.09012059594432142,0.600702219557353,0.3382649884193949,0.7531284122166748,0.6985911850022457,0.8302937105111211,0.7483214666060072 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029269103211412044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6573,0.34538123,0.32606344,90.5755,0.6631528,0.62578185,0.36687857,0.089541973,0.60064435,0.33763329,0.75286063,0.69875434,0.8305733,0.74846601 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.81293e+01 2.54733e-07 -3.77015e+00] (Cartesian), [-0.99999837 -0.99999828 -0.99999049] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.65733186637269,0.34537895124437806,0.32606560321318734,90.57554838598038,0.3368472411075878,0.6257835211652811,0.6331214693227118,0.08955147933867957,0.6006460245768315,0.6623667556533,0.7528701322610631,0.6987560100291623,0.16942674010488123,0.7484755182403928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.30691202e-17 -1.05866314e-18] [ 0.00000000e+00 -1.00000000e+00 -7.30298163e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.65733186637269,0.34537895124437806,0.32606560321318734,90.57554838598038,0.3368472411075878,0.6257835211652811,0.6331214693227118,0.08955147933867957,0.6006460245768315,0.6623667556533,0.7528701322610631,0.6987560100291623,0.16942674010488123,0.7484755182403928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002926783940215775 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6673,0.34545743,0.32606001,90.5286,0.6634274,0.62595932,0.3660795,0.088981383,0.60059146,0.33706626,0.75261947,0.69889841,0.83082283,0.74860081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.91791e-01 -1.96769e-07 -2.86547e+00] (Cartesian), [-9.26110579e-07 -9.90590288e-07 -4.99995971e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.667259519682062,0.3454573317938209,0.3260620690803482,90.5285856517206,0.6634273654776053,0.6259583620834155,0.366079463148528,0.08898541160774243,0.6005905022953422,0.33706622334511155,0.7526235008650386,0.6988974487066439,0.8308227965821815,0.7486048377706198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.58236124e-17 5.72340329e-19] [ 0.00000000e+00 -1.00000000e+00 -7.28702278e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.667259519682062,0.3454573317938209,0.3260620690803482,90.5285856517206,0.6634273654776053,0.6259583620834155,0.366079463148528,0.08898541160774243,0.6005905022953422,0.33706622334511155,0.7526235008650386,0.6988974487066439,0.8308227965821815,0.7486048377706198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029261063042085255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6758,0.34553457,0.32607294,90.4865,0.66369101,0.62609358,0.36514214,0.088411278,0.60054423,0.33655882,0.75240286,0.69902483,0.83104575,0.74872162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78613e+01 3.77416e-07 -9.20615e-01] (Cartesian), [-0.99999852 -0.9999984 -0.50000497] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.67582401098423,0.345531389147702,0.3260714391923247,90.48654342171925,0.6636910723062024,0.3739079558773113,0.6348579213062229,0.9115837540653864,0.3994573085741042,0.6634412431322616,0.24759217229901864,0.30097670366094964,0.16895431061100152,0.2512734139220574 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.56542748e-16 1.57700077e-19] [ 0.00000000e+00 -1.00000000e+00 1.16493698e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.67582401098423,0.345531389147702,0.3260714391923247,90.48654342171925,0.6636910723062024,0.3739079558773113,0.6348579213062229,0.9115837540653864,0.3994573085741042,0.6634412431322616,0.24759217229901864,0.30097670366094964,0.16895431061100152,0.2512734139220574 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029247994498841317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6833,0.34560291,0.32608733,90.4486,0.66393608,0.62619129,0.36403172,0.087812483,0.60050156,0.33609714,0.75220635,0.69913763,0.83124978,0.74883111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.81645e+01 -3.62167e-07 -3.79493e+00] (Cartesian), [-0.99999633 -0.99999645 -0.99999047] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.683311711222135,0.3456053732027393,0.32608894003917555,90.44859097385742,0.33606386512371966,0.6261948988288342,0.6359682179396049,0.08782201615670404,0.6005051728729704,0.6639028055885237,0.752215881191665,0.6991412410770828,0.16875016024730266,0.7488406409001371 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.37160608e-07 1.00000069e+00 -4.14227070e-09] [ 9.99999211e-01 -9.37160608e-07 4.40704850e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.683311711222135,0.3456053732027393,0.32608894003917555,90.44859097385742,0.33606386512371966,0.6261948988288342,0.6359682179396049,0.08782201615670404,0.6005051728729704,0.6639028055885237,0.752215881191665,0.6991412410770828,0.16875016024730266,0.7488406409001371 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029226408090286937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6901,0.34568487,0.32610895,90.4133,0.6641688,0.62625427,0.36264831,0.087147109,0.60046163,0.33565897,0.75202321,0.6992422,0.83144411,0.74893366 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.95093e-01 -2.14755e-07 -2.86930e+00] (Cartesian), [-5.91332867e-07 -6.61569742e-07 -4.99993496e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.690078272804286,0.3456832563619638,0.32611185222522326,90.41333017612801,0.6641687680164843,0.6262536391529112,0.3626482735528712,0.08715361272616806,0.6004610002575266,0.3356589362961772,0.7520297176832129,0.6992415702625507,0.8314440743553477,0.7489401616482572 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.76270790e-19 -1.85438410e-19] [ 0.00000000e+00 1.00000000e+00 5.64694205e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.690078272804286,0.3456832563619638,0.32611185222522326,90.41333017612801,0.6641687680164843,0.6262536391529112,0.3626482735528712,0.08715361272616806,0.6004610002575266,0.3356589362961772,0.7520297176832129,0.6992415702625507,0.8314440743553477,0.7489401616482572 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029188890412947333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6966,0.34577263,0.32614174,90.3784,0.66441215,0.62627119,0.36068344,0.086317563,0.60042117,0.3352011,0.75184281,0.69934735,0.83164406,0.74903696 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75908e+01 -9.85745e-07 1.93196e+00] (Cartesian), [-9.99997367e-01 -9.99997690e-01 -2.47794326e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.696617342513207,0.345773676420267,0.32613958005576266,90.37840306597568,0.33558768912503467,0.6262736586149522,0.6393163969906821,0.08631508477474781,0.6004236443829685,0.6647987394952957,0.7518403337055013,0.699349824616998,0.1683557835109117,0.7490344813289347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.96016352e-08 1.00000000e+00 6.40329183e-11] [ 1.00000005e+00 2.96016353e-08 -1.63770824e-10] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.696617342513207,0.345773676420267,0.32613958005576266,90.37840306597568,0.33558768912503467,0.6262736586149522,0.6393163969906821,0.08631508477474781,0.6004236443829685,0.6647987394952957,0.7518403337055013,0.699349824616998,0.1683557835109117,0.7490344813289347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002906502261434502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6619,0.34833172,0.32453473,90.1398,0.66997256,0.60405068,0.24631882,0.091124803,0.60009034,0.3287279,0.75875515,0.69944874,0.83069105,0.74961401 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25159e-05 4.37477e-07 -1.03224e-05] (Cartesian), [-1.27777157e-06 -1.13555381e-06 -2.21120219e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.661851679886265,0.34833341977683124,0.3245339013437672,90.13975701225488,0.3300275096313311,0.3959481173773163,0.24631889232527526,0.9088729860055247,0.39990845093902094,0.3287279669220888,0.24124263565374493,0.3005500495245037,0.8306911196737543,0.25038378073051004 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.05314611e-16 -4.49837117e-19] [ 0.00000000e+00 1.00000000e+00 -8.96791163e-21] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.661851679886265,0.34833341977683124,0.3245339013437672,90.13975701225488,0.3300275096313311,0.3959481173773163,0.24631889232527526,0.9088729860055247,0.39990845093902094,0.3287279669220888,0.24124263565374493,0.3005500495245037,0.8306911196737543,0.25038378073051004 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029066517578851493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6657,0.34828509,0.32463474,90.1362,0.6698162,0.60414639,0.24633015,0.090821659,0.60008634,0.32887346,0.75833807,0.69947676,0.83084024,0.74962773 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00225e-01 -1.12411e-06 -2.85167e+00] (Cartesian), [-6.21709752e-07 -9.87115541e-07 -4.99993328e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.66566746360119,0.34828384648307603,0.32463745357697216,90.13617171422588,0.6698160128041888,0.6041455807066862,0.24632996266099608,0.09082833079419039,0.6000855341969431,0.32887327292080853,0.7583447420644629,0.6994759549263776,0.830840053549974,0.7496344040860834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.63789125e-17 -1.68321094e-19] [ 0.00000000e+00 1.00000000e+00 3.41493843e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.66566746360119,0.34828384648307603,0.32463745357697216,90.13617171422588,0.6698160128041888,0.6041455807066862,0.24632996266099608,0.09082833079419039,0.6000855341969431,0.32887327292080853,0.7583447420644629,0.6994759549263776,0.830840053549974,0.7496344040860834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029067557357708757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6695,0.34823283,0.32473471,90.1324,0.66966718,0.60424286,0.24635449,0.090536733,0.60008206,0.32901094,0.75793797,0.69950539,0.83098173,0.74964133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.90850e-05 5.72398e-07 -1.70080e-05] (Cartesian), [-1.06639115e-06 -8.80339747e-07 -3.30314323e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.66946205820563,0.3482345172498433,0.32473326133858454,90.1323902563186,0.3303329128272007,0.39575616472976516,0.2463545862800938,0.9094599643031365,0.3999169655986565,0.32901102807697985,0.2420587253038209,0.30049363286657527,0.8309818226176919,0.2503553656131572 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.44384203e-17 1.14833814e-19] [ 0.00000000e+00 1.00000000e+00 3.12992534e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.66946205820563,0.3482345172498433,0.32473326133858454,90.1323902563186,0.3303329128272007,0.39575616472976516,0.2463545862800938,0.9094599643031365,0.3999169655986565,0.32901102807697985,0.2420587253038209,0.30049363286657527,0.8309818226176919,0.2503553656131572 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002906814908193502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6732,0.34818822,0.32482516,90.1284,0.66952464,0.60434029,0.24639085,0.090267694,0.60007755,0.32914124,0.75755279,0.69953453,0.83111663,0.7496549 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75717e+01 1.20607e-06 1.89089e+00] (Cartesian), [-9.99995220e-01 -9.99994828e-01 -4.58347812e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.67323446267555,0.3481854133476088,0.32482242178834164,90.12844654385265,0.33047555253471206,0.6043452631742445,0.7536093458988452,0.0902631103490783,0.600082529198311,0.670858953134642,0.7575482060063965,0.6995395099932513,0.1688835698446324,0.7496503213839354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.07514466e-17 -1.10988374e-20] [ 0.00000000e+00 1.00000000e+00 -3.01602491e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.67323446267555,0.3481854133476088,0.32482242178834164,90.12844654385265,0.33047555253471206,0.6043452631742445,0.7536093458988452,0.0902631103490783,0.600082529198311,0.670858953134642,0.7575482060063965,0.6995395099932513,0.1688835698446324,0.7496503213839354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002906829134498085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.677,0.348136,0.32490807,90.1244,0.66938785,0.60443886,0.24643861,0.090012678,0.60007285,0.32926514,0.75718076,0.6995641,0.83124585,0.74966851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00962e-01 7.18353e-08 -2.85590e+00] (Cartesian), [-3.42502675e-07 -3.19156800e-07 -5.00006358e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.676984589342023,0.3481365174241312,0.32490584227642827,90.12437149095685,0.6693878663409751,0.6044385302608226,0.2464386176307413,0.09000632059527103,0.600072522857827,0.3292651561858303,0.7571744042552588,0.6995637642443777,0.8312458572709592,0.7496621548506455 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.70782829e-17 1.73494322e-19] [ 0.00000000e+00 1.00000000e+00 -2.94326568e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.676984589342023,0.3481365174241312,0.32490584227642827,90.12437149095685,0.6693878663409751,0.6044385302608226,0.2464386176307413,0.09000632059527103,0.600072522857827,0.3292651561858303,0.7571744042552588,0.6995637642443777,0.8312458572709592,0.7496621548506455 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002906799904526419 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6807,0.34808577,0.32498713,90.1202,0.66925621,0.60453872,0.2464973,0.089769976,0.60006798,0.32938326,0.75682044,0.69959401,0.83137012,0.74968217 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75793e+01 -1.28771e-06 1.89045e+00] (Cartesian), [-9.99996588e-01 -9.99997006e-01 -1.94892192e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.680712461577567,0.34808782691619816,0.324984251357005,90.1201805236029,0.3307435824234174,0.6045419243513217,0.7535024926747205,0.08976802738375711,0.6000711866504957,0.6706165326646218,0.7568184882299742,0.6995972169029885,0.16862966588050304,0.7496802243585567 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.93474363e-17 -8.67944772e-20] [ 0.00000000e+00 1.00000000e+00 -2.56980710e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.680712461577567,0.34808782691619816,0.324984251357005,90.1201805236029,0.3307435824234174,0.6045419243513217,0.7535024926747205,0.08976802738375711,0.6000711866504957,0.6706165326646218,0.7568184882299742,0.6995972169029885,0.16862966588050304,0.7496802243585567 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029067260408333407 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6844,0.34804121,0.32506051,90.1159,0.66912919,0.60464007,0.24656639,0.089538268,0.60006297,0.32949612,0.75647056,0.69962424,0.83149011,0.74969591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75831e+01 8.29392e-07 1.89020e+00] (Cartesian), [-9.99999448e-01 -9.99999179e-01 -1.38688374e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.684419462948274,0.34803931418745854,0.3250582433767386,90.1158890401202,0.33087094473001566,0.6046407576700061,0.7534337419757806,0.08953688135095317,0.6000636517453544,0.6705040183927613,0.7564691753688688,0.6996249298995756,0.168510023966254,0.7496945204444285 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.81132529e-17 -2.82654394e-19] [ 0.00000000e+00 1.00000000e+00 1.34148650e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.684419462948274,0.34803931418745854,0.3250582433767386,90.1158890401202,0.33087094473001566,0.6046407576700061,0.7534337419757806,0.08953688135095317,0.6000636517453544,0.6705040183927613,0.7564691753688688,0.6996249298995756,0.168510023966254,0.7496945204444285 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029066074293700285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6881,0.34799102,0.32512819,90.1115,0.66900637,0.60474309,0.24664569,0.08931638,0.60005781,0.32960416,0.75613007,0.69965475,0.83160634,0.74970974 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78885e+01 8.18848e-09 -9.69647e-01] (Cartesian), [-0.99999889 -0.99999888 -0.49999919] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.688106545611696,0.34799097272293983,0.32512833391351104,90.1115063021899,0.6690063676821394,0.39525802522474196,0.75335431578479,0.9106844256453552,0.3999433052597732,0.6703958401712443,0.24387074002367504,0.3003463635483077,0.16839365636764572,0.2502910634736861 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.85360984e-07 -1.00000029e+00 3.02747297e-10] [-1.00000000e+00 1.85360984e-07 -1.15724493e-10] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.688106545611696,0.34799097272293983,0.32512833391351104,90.1115063021899,0.6690063676821394,0.39525802522474196,0.75335431578479,0.9106844256453552,0.3999433052597732,0.6703958401712443,0.24387074002367504,0.3003463635483077,0.16839365636764572,0.2502910634736861 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002906443354639074 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6918,0.34794085,0.32519585,90.107,0.66888737,0.60484798,0.24673502,0.089103267,0.60005253,0.32970777,0.75579802,0.69968552,0.8317193,0.74972368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39453e-05 8.71163e-07 -1.38130e-05] (Cartesian), [-8.43463392e-07 -5.60421863e-07 -2.64605704e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6917753784406,0.3479427879637489,0.3251949393739297,90.10703870573258,0.33111277632757996,0.39515131875845233,0.2467351644930463,0.9108940867062523,0.3999467700038801,0.3297079093503352,0.24419933415594786,0.30031377911637014,0.8317194372878952,0.2502736699158046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.33141609e-16 2.67511862e-19] [ 0.00000000e+00 -1.00000000e+00 -1.83696633e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6917753784406,0.3479427879637489,0.3251949393739297,90.10703870573258,0.33111277632757996,0.39515131875845233,0.2467351644930463,0.9108940867062523,0.3999467700038801,0.3297079093503352,0.24419933415594786,0.30031377911637014,0.8317194372878952,0.2502736699158046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029062329562503483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6954,0.34789267,0.32525967,90.1025,0.66877186,0.60495494,0.24683427,0.088898013,0.60004712,0.32980726,0.75547361,0.69971653,0.83182938,0.74973775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75942e+01 -1.52762e-06 1.88933e+00] (Cartesian), [-9.99995397e-01 -9.99995893e-01 -9.80402886e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.695427903821038,0.3478947453192099,0.3252584143688401,90.10248830296514,0.3312278876770952,0.6049592963321757,0.7531654805262801,0.08889791516359602,0.6000514778882249,0.6701924937181087,0.7554735095498524,0.6997208893452513,0.16817037545673547,0.7497376493687569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.25705138e-17 2.38199325e-19] [ 0.00000000e+00 -1.00000000e+00 -2.23088685e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.695427903821038,0.3478947453192099,0.3252584143688401,90.10248830296514,0.3312278876770952,0.6049592963321757,0.7531654805262801,0.08889791516359602,0.6000514778882249,0.6701924937181087,0.7554735095498524,0.6997208893452513,0.16817037545673547,0.7497376493687569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002905974539967406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.6991,0.3478482,0.32531598,90.0979,0.66865957,0.6050642,0.24694348,0.088699925,0.6000416,0.32990291,0.75515611,0.69974779,0.83193696,0.74975195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02387e-01 -1.18603e-06 -2.86295e+00] (Cartesian), [-6.30288414e-07 -1.01557799e-06 -4.99991853e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.699066009816175,0.3478468372729043,0.32531906706598074,90.09786255926109,0.668659380955945,0.6050633734389188,0.24694328636150342,0.08870807288546412,0.6000407772202963,0.3299027154542623,0.7551642544656973,0.6997469715565641,0.8319367623893842,0.7497600928233918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.87613480e-18 2.22194173e-19] [ 0.00000000e+00 1.00000000e+00 -2.91647032e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.699066009816175,0.3478468372729043,0.32531906706598074,90.09786255926109,0.668659380955945,0.6050633734389188,0.24694328636150342,0.08870807288546412,0.6000407772202963,0.3299027154542623,0.7551642544656973,0.6997469715565641,0.8319367623893842,0.7497600928233918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00290566732444317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7027,0.34780005,0.32537974,90.0932,0.66855027,0.60517602,0.24706317,0.088508241,0.60003595,0.32999493,0.75484489,0.69977931,0.83204235,0.7497663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02617e-01 -6.23914e-07 -2.86412e+00] (Cartesian), [ 1.07781500e-08 -1.91890708e-07 -5.00006400e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.702692917170857,0.34779903322493494,0.3253771301214256,90.0931528682563,0.6685501680339059,0.6051759261284058,0.24706307246712036,0.08850184019410046,0.6000358632615397,0.3299948264155887,0.7548384860338975,0.6997792176880671,0.8320422485467339,0.7497598988636103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.25074686e-16 1.69201777e-19] [ 0.00000000e+00 1.00000000e+00 -4.76386577e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.702692917170857,0.34779903322493494,0.3253771301214256,90.0931528682563,0.6685501680339059,0.6051759261284058,0.24706307246712036,0.08850184019410046,0.6000358632615397,0.3299948264155887,0.7548384860338975,0.6997792176880671,0.8320422485467339,0.7497598988636103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029053090715478714 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7063,0.34775193,0.32543219,90.0884,0.66844373,0.60529062,0.24719305,0.088322317,0.60003018,0.33008352,0.75453937,0.69981108,0.83214587,0.74978082 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79082e+01 1.99618e-07 -9.76786e-01] (Cartesian), [-1.0000016 -1.00000153 -0.49999662] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.70631056907635,0.3477513345416458,0.32543283406046064,90.0883607835456,0.6684437606160574,0.3947078125822254,0.7528069802764135,0.9116810597010621,0.3999682534021267,0.6699165088669585,0.2454640067331837,0.30018735058472124,0.16785416431305286,0.2502225546462329 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.21192062e-16 1.82897361e-19] [ 0.00000000e+00 -1.00000000e+00 6.49042256e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.70631056907635,0.3477513345416458,0.32543283406046064,90.0883607835456,0.6684437606160574,0.3947078125822254,0.7528069802764135,0.9116810597010621,0.3999682534021267,0.6699165088669585,0.2454640067331837,0.30018735058472124,0.16785416431305286,0.2502225546462329 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002904897930201261 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7099,0.34770383,0.32548462,90.0835,0.66833977,0.60540831,0.24733365,0.088141608,0.60002428,0.33016884,0.75423905,0.69984314,0.83224779,0.74979554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79120e+01 -1.60225e-07 -9.78175e-01] (Cartesian), [-0.99999572 -0.99999577 -0.49999186] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.709922286290873,0.34770372144362677,0.32548635141403354,90.0834804335383,0.6683397445349706,0.39459594265036,0.7526663266051898,0.9118665318475123,0.39997997569818566,0.6698311296880988,0.24576909309415695,0.30016110849983924,0.1677521883783118,0.2502125979931873 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.80287395e-16 6.30420277e-20] [ 0.00000000e+00 1.00000000e+00 -9.95882982e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.709922286290873,0.34770372144362677,0.32548635141403354,90.0834804335383,0.6683397445349706,0.39459594265036,0.7526663266051898,0.9118665318475123,0.39997997569818566,0.6698311296880988,0.24576909309415695,0.30016110849983924,0.1677521883783118,0.2502125979931873 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029044316616663275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7135,0.34765574,0.32553702,90.0785,0.66823824,0.60552939,0.24748539,0.087965565,0.60001823,0.33025101,0.75394344,0.69987551,0.83234836,0.74981048 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79159e+01 -6.55845e-07 -9.79597e-01] (Cartesian), [-0.99999526 -0.99999547 -0.49999518] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.713531288658807,0.3476561807419962,0.32553783328951047,90.07850535095676,0.668238131917757,0.3944752444338462,0.7525145006171666,0.9120392536957498,0.39998640410903064,0.6697488821817048,0.24606137429870234,0.3001291210035337,0.16765153161288743,0.2501943362310026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.84677647e-07 9.99999085e-01 8.47528918e-10] [ 1.00000063e+00 9.84677647e-07 -7.19867306e-10] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.713531288658807,0.3476561807419962,0.32553783328951047,90.07850535095676,0.668238131917757,0.3944752444338462,0.7525145006171666,0.9120392536957498,0.39998640410903064,0.6697488821817048,0.24606137429870234,0.3001291210035337,0.16765153161288743,0.2501943362310026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029039076649093934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7171,0.34760768,0.3255894,90.0734,0.66813899,0.6056542,0.24764884,0.087793718,0.60001203,0.33033012,0.75365211,0.69990822,0.83244786,0.74982568 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.76163e+01 -1.04692e-06 1.88718e+00] (Cartesian), [-9.99997247e-01 -9.99997587e-01 -3.23630679e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.71714131614346,0.3476086982708694,0.32558740887464166,90.07342657673824,0.3318608449814414,0.6056567831231356,0.7523509927789956,0.08779048126950517,0.6000146081401296,0.6696697067536952,0.7536488764426228,0.6999108062778896,0.1675519730409405,0.7498224391476245 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.30241764e-16 1.60044388e-19] [ 0.00000000e+00 -1.00000000e+00 -1.51370205e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.71714131614346,0.3476086982708694,0.32558740887464166,90.07342657673824,0.3318608449814414,0.6056567831231356,0.7523509927789956,0.08779048126950517,0.6000146081401296,0.6696697067536952,0.7536488764426228,0.6999108062778896,0.1675519730409405,0.7498224391476245 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002903322912740134 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7208,0.34755767,0.32563428,90.0682,0.66804189,0.60578314,0.24782468,0.087625571,0.60000565,0.33040624,0.75336462,0.69994132,0.83254652,0.74984116 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03808e-01 1.65261e-06 -2.86921e+00] (Cartesian), [-1.51564872e-06 -9.79004132e-07 -4.99999778e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.720756699921612,0.3475612556787791,0.32563518239941586,90.06823300226047,0.6680421572965147,0.605781892696639,0.24782495045344288,0.08762579263804571,0.6000044015132922,0.3304065104232071,0.7533648450936925,0.6999400729228287,0.8325467908471127,0.7498413779499253 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.62756545e-18 -2.16146436e-19] [ 0.00000000e+00 1.00000000e+00 6.93998153e-22] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.720756699921612,0.3475612556787791,0.32563518239941586,90.06823300226047,0.6680421572965147,0.605781892696639,0.24782495045344288,0.08762579263804571,0.6000044015132922,0.3304065104232071,0.7533648450936925,0.6999400729228287,0.8325467908471127,0.7498413779499253 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00290267388619828 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7244,0.34751529,0.32568098,90.0629,0.66794684,0.60591666,0.2480138,0.087460674,0.59999908,0.33047941,0.75308057,0.69997486,0.83264463,0.74985697 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.04034e-01 -1.10099e-06 -2.87019e+00] (Cartesian), [-3.49644537e-07 -7.07139690e-07 -4.99999756e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.724382286443163,0.3475138387174507,0.3256812377185727,90.06291038907217,0.6679466576894489,0.6059161296347781,0.2480136191601622,0.08746091720058935,0.599998550505487,0.33047922857704654,0.7530808091689831,0.6999743284121112,0.8326444467818505,0.7498572144339688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.15069112e-16 -3.76107459e-20] [ 0.00000000e+00 -1.00000000e+00 1.36708315e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.724382286443163,0.3475138387174507,0.3256812377185727,90.06291038907217,0.6679466576894489,0.6059161296347781,0.2480136191601622,0.08746091720058935,0.599998550505487,0.33047922857704654,0.7530808091689831,0.6999743284121112,0.8326444467818505,0.7498572144339688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029019599875989644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.728,0.34746728,0.32572766,90.0574,0.33214665,0.89394259,0.74822407,0.91270937,0.90000773,0.83055005,0.24720202,0.79999101,0.33274285,0.2501268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79317e+01 2.93828e-07 -9.85286e-01] (Cartesian), [-0.99999999 -0.9999999 -0.50000517] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.728028073045845,0.34746632787986487,0.3257261726465145,90.05743896803408,0.6678534012461192,0.3939426484175763,0.75177598192308,0.9127042006839463,0.4000077794438839,0.6694500020159917,0.2471968539851912,0.2999910672173063,0.1672572009395271,0.25012162612777766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.35278738e-16 8.64911284e-20] [ 0.00000000e+00 1.00000000e+00 1.48439045e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.728028073045845,0.34746632787986487,0.3257261726465145,90.05743896803408,0.6678534012461192,0.3939426484175763,0.75177598192308,0.9127042006839463,0.4000077794438839,0.6694500020159917,0.2471968539851912,0.2999910672173063,0.1672572009395271,0.25012162612777766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029011745086303543 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7317,0.34741734,0.32577249,90.0518,0.3322387,0.89379307,0.74845947,0.91288769,0.90001481,0.83061819,0.247484,0.79995616,0.33284159,0.25011006 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.81559 3.08015 0.9427 ] (Cartesian), [-9.99997969e-01 -1.93383428e-06 -2.72915691e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.73170333987966,0.3474186492589349,0.32577015216139404,90.05179302706567,0.3322367206088144,0.6062069825771963,0.7515385495400839,0.087109584070034,0.5999852410695108,0.6693798283239325,0.7525132698023247,0.7000438847558941,0.16715642791140303,0.7498872082754906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.93256907e-17 1.02278058e-19] [ 0.00000000e+00 -1.00000000e+00 8.42584555e-21] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.73170333987966,0.3474186492589349,0.32577015216139404,90.05179302706567,0.3322367206088144,0.6062069825771963,0.7515385495400839,0.087109584070034,0.5999852410695108,0.6693798283239325,0.7525132698023247,0.7000438847558941,0.16715642791140303,0.7498872082754906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029003050054526255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7354,0.34737305,0.32581165,90.0459,0.33232893,0.89363643,0.7487137,0.91306507,0.9000222,0.83068322,0.24776391,0.79992058,0.33294073,0.25009277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82445e+01 1.17311e-06 -3.86124e+00] (Cartesian), [-1.00000098 -1.0000006 -0.99999758] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.735412094658734,0.34737089075941846,0.3258125201027372,90.04594343086443,0.3323291222868022,0.6063627760249042,0.7512864903622386,0.08693735000097202,0.5999770108020073,0.6693169703965047,0.7522385156871776,0.7000786237901884,0.16705946531389215,0.7499096500335678 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.32786613e-08 9.99999768e-01 3.88689703e-11] [ 9.99999637e-01 -8.32786612e-08 1.16526924e-10] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.735412094658734,0.34737089075941846,0.3258125201027372,90.04594343086443,0.3323291222868022,0.6063627760249042,0.7512864903622386,0.08693735000097202,0.5999770108020073,0.6693169703965047,0.7522385156871776,0.7000786237901884,0.16705946531389215,0.7499096500335678 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028993430005221526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7392,0.34732119,0.3258546,90.0399,0.33241739,0.89347167,0.74898916,0.91324204,0.90002995,0.83074498,0.24804226,0.79988413,0.33304068,0.25007482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.05035e-01 7.31823e-07 -2.87407e+00] (Cartesian), [-8.96705104e-07 -6.59147304e-07 -5.00005088e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7391649471369,0.3473230313853867,0.3258532733152999,90.03985122801886,0.6675827305186522,0.6065275547464548,0.24898928046261318,0.0867528735690759,0.5999692720041345,0.33074510103217036,0.7519526550865845,0.7001150917583832,0.8330407963356361,0.7499200911665467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.14296111e-16 5.57752841e-20] [ 0.00000000e+00 1.00000000e+00 -4.84897334e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7391649471369,0.3473230313853867,0.3258532733152999,90.03985122801886,0.6675827305186522,0.6065275547464548,0.24898928046261318,0.0867528735690759,0.5999692720041345,0.33074510103217036,0.7519526550865845,0.7001150917583832,0.8330407963356361,0.7499200911665467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028982775320796923 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.743,0.34727498,0.3258919,90.0335,0.33250411,0.89329747,0.74928899,0.91341909,0.90003814,0.83080324,0.24831963,0.79984662,0.33314198,0.25005605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.10569e-01 -2.07566e-07 -5.74997e+00] (Cartesian), [-4.26712996e-07 -4.94086040e-07 -9.99999281e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.74297566633466,0.3472750488811133,0.32589236928809684,90.03346419958656,0.3325040767431129,0.39329700560635383,0.2492889600014589,0.9134198060520484,0.40003768416398033,0.3308032018849781,0.24832034694100047,0.2998461546364539,0.833141945062978,0.2500567733693193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.78723935e-16 -1.50793356e-20] [ 0.00000000e+00 -1.00000000e+00 2.79469310e-21] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.74297566633466,0.3472750488811133,0.32589236928809684,90.03346419958656,0.3325040767431129,0.39329700560635383,0.2492889600014589,0.9134198060520484,0.40003768416398033,0.3308032018849781,0.24832034694100047,0.2998461546364539,0.833141945062978,0.2500567733693193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028970940573893773 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7469,0.34722684,0.32592735,90.0267,0.33258912,0.89311207,0.74961754,0.91359679,0.90004689,0.83085759,0.24859674,0.79980778,0.33324533,0.25003627 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.11118e-01 -4.50753e-07 -5.75181e+00] (Cartesian), [-9.79444664e-07 -1.12574106e-06 -9.99992026e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.746862789808905,0.3472269198361279,0.32592972125173053,90.02670944268016,0.3325890477645177,0.39311102200191717,0.24961746325625447,0.9136047677267392,0.400045835332127,0.3308575173302024,0.2486047137452725,0.29980672280101395,0.8332452537705276,0.2500442432539314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.48128978e-16 2.40102033e-20] [ 0.00000000e+00 1.00000000e+00 -4.06402751e-21] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.746862789808905,0.3472269198361279,0.32592972125173053,90.02670944268016,0.3325890477645177,0.39311102200191717,0.24961746325625447,0.9136047677267392,0.400045835332127,0.3308575173302024,0.2486047137452725,0.29980672280101395,0.8332452537705276,0.2500442432539314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028957715411456458 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7509,0.34717676,0.32596657,90.0195,0.6673276,0.60708692,0.24998072,0.08622442,0.59994367,0.33090746,0.75112551,0.70023277,0.8333517,0.74998483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.31483e-05 6.17298e-07 -1.71670e-05] (Cartesian), [-1.29469068e-06 -1.09435760e-06 -3.37444729e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.75085291409396,0.3471786252845796,0.3259651410138357,90.01948015991681,0.3326725006162805,0.3929118815085304,0.24998082170265065,0.9137722054377375,0.4000551395666261,0.33090756058862764,0.24887112046727666,0.29976603849739725,0.8333518005936138,0.2500117918531699 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.13479969e-17 3.80396526e-21] [ 0.00000000e+00 1.00000000e+00 -5.07641063e-21] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.75085291409396,0.3471786252845796,0.3259651410138357,90.01948015991681,0.3326725006162805,0.3929118815085304,0.24998082170265065,0.9137722054377375,0.4000551395666261,0.33090756058862764,0.24887112046727666,0.29976603849739725,0.8333518005936138,0.2500117918531699 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002894279297744806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.755,0.34713039,0.32599831,90.0116,0.3327539,0.89269686,0.75038779,0.9139559,0.90006672,0.83095187,0.24915424,0.7997244,0.33346258,0.24999229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06143e-01 -3.62912e-07 -2.87781e+00] (Cartesian), [-3.59094900e-07 -4.76860555e-07 -5.00000015e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.754986067401433,0.34713015004014514,0.32599833310639786,90.01161221483217,0.6672460393357271,0.6073027177578576,0.2503877283187211,0.08604408647243833,0.5999328570495612,0.33095181380988203,0.7508457489506879,0.7002751774879563,0.8334625181147282,0.7500076907273623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.98461739e-17 4.01676491e-21] [ 0.00000000e+00 -1.00000000e+00 -2.91465934e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.754986067401433,0.34713015004014514,0.32599833310639786,90.01161221483217,0.6672460393357271,0.6073027177578576,0.2503877283187211,0.08604408647243833,0.5999328570495612,0.33095181380988203,0.7508457489506879,0.7002751774879563,0.8334625181147282,0.7500076907273623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028925654603768696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7593,0.34708012,0.32603199,90.0028,0.33283349,0.8924575,0.75085393,0.91413787,0.90007847,0.83098911,0.24943808,0.79967829,0.33358046,0.24996687 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.76594e+01 -1.33246e-06 1.88080e+00] (Cartesian), [-9.99996618e-01 -9.99997051e-01 -3.51002803e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.75933032910473,0.3470815020392262,0.32602871456974725,90.00282138820988,0.33283327377516236,0.6075456678740689,0.7491458497751333,0.08585862182559012,0.599924690479384,0.6690106779349387,0.7505584117996411,0.7003248752208455,0.1664193255094264,0.7500296213212967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.60548924e-17 -3.73686958e-21] [ 0.00000000e+00 1.00000000e+00 -2.80092004e-21] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.75933032910473,0.3470815020392262,0.32602871456974725,90.00282138820988,0.33283327377516236,0.6075456678740689,0.7491458497751333,0.08585862182559012,0.599924690479384,0.6690106779349387,0.7505584117996411,0.7003248752208455,0.1664193255094264,0.7500296213212967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002890529160475338 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.764,0.34703333,0.32605269,89.9925,0.66708915,0.60781653,0.25140894,0.085679159,0.59990758,0.33101561,0.75026986,0.70037313,0.83371037,0.75006269 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82779e+01 1.36042e-07 -3.87965e+00] (Cartesian), [-0.9999984 -0.99999835 -0.99998849] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.764021574567547,0.3470327516175864,0.3260550532249368,89.99253304231749,0.33291087531308294,0.6078181601031187,0.7485910847093884,0.08569067362845995,0.5999092029131976,0.6689844137899006,0.7502813777093444,0.7003747523376389,0.16628965118794214,0.7500742000136713 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.61623711e-17 -2.53148448e-20] [ 0.00000000e+00 -1.00000000e+00 -8.20090330e-21] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.764021574567547,0.3470327516175864,0.3260550532249368,89.99253304231749,0.33291087531308294,0.6078181601031187,0.7485910847093884,0.08569067362845995,0.5999092029131976,0.6689844137899006,0.7502813777093444,0.7003747523376389,0.16628965118794214,0.7500742000136713 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0028878944465942176 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.7694,0.34698414,0.32607179,89.9791,0.66701493,0.60815641,0.25213412,0.085499491,0.59988906,0.33102126,0.74995831,0.70043552,0.83386649,0.7501008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79771e+01 -6.02770e-07 -1.00245e+00] (Cartesian), [-0.99999639 -0.99999658 -0.49999188] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.769439323748813,0.3469842617710643,0.3260737607632473,89.97912470270427,0.6670148292086968,0.39184710487185725,0.7478657818781447,0.9145086251227696,0.40011446034317233,0.6689786471232595,0.2500498043388395,0.29956799790348043,0.16613340749435057,0.24990731348088246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.94214289e-17 3.60804555e-20] [ 0.00000000e+00 1.00000000e+00 -3.37473888e-21] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.769439323748813,0.3469842617710643,0.3260737607632473,89.97912470270427,0.6670148292086968,0.39184710487185725,0.7478657818781447,0.9145086251227696,0.40011446034317233,0.6689786471232595,0.2500498043388395,0.29956799790348043,0.16613340749435057,0.24990731348088246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002824019498548131 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.8617,0.34688747,0.32543375,89.6528,0.66698506,0.61559415,0.26668508,0.0842269,0.59935378,0.32902802,0.74656359,0.70178978,0.8372777,0.75106384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16501e-01 -1.33254e-07 -2.88910e+00] (Cartesian), [-1.79755191e-07 -2.22768183e-07 -4.99994652e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.861693337838926,0.34688695601221775,0.32543562947437615,89.65278949158936,0.6669850434786766,0.6155939508487147,0.2666850632131696,0.08423224814559749,0.5993535820874079,0.329027999474172,0.7465689347294249,0.7017895774395302,0.8372776781029461,0.7510691905039475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.54780301e-16 9.37480820e-19] [0.00000000e+00 1.00000000e+00 3.54118788e-20] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=17.861693337838926,0.34688695601221775,0.32543562947437615,89.65278949158936,0.6669850434786766,0.6155939508487147,0.2666850632131696,0.08423224814559749,0.5993535820874079,0.329027999474172,0.7465689347294249,0.7017895774395302,0.8372776781029461,0.7510691905039475 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only