INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.70624250154065,0.6838522384432741,0.3975936611161264,0.8291252219311818,0.6710046622193224,0.16126280750791414,0.5904725253008027,0.5550846879010728,0.42088518573216804 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.00017360991847514828 eV/angstrom. 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=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.70624250154065,0.6838522384432741,0.3975936611161264,0.8291252219311818,0.6710046622193224,0.16126280750791414,0.5904725253008027,0.5550846879010728,0.42088518573216804 --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 0.0034221704067000547 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7018,0.68389089,0.89753318,0.82913774,0.17101689,0.4449495,0.42082586,0.16124493,0.090539783 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70178e+00 -2.55391e-06 -2.29163e+00] (Cartesian), [-0.99998959 -0.99999003 -0.49999051] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701848309954019,0.6838929805248362,0.8975426684497285,0.8291379650020647,0.17102638035661322,0.4449497244175824,0.4208353567990242,0.1612451539175605,0.09054927563758142 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701848309954019,0.6838929805248362,0.8975426684497285,0.8291379650020647,0.17102638035661322,0.4449497244175824,0.4208353567990242,0.1612451539175605,0.09054927563758142 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034222422383775658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7013,0.68389715,0.8975258,0.17086073,0.67101836,0.55504636,0.92081862,0.83875722,0.59054801 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70129e+00 -6.16075e-07 -4.58299e+00] (Cartesian), [-0.99999645 -0.99999655 -0.99999477] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701313441900564,0.683897866297776,0.3975310330911137,0.8291393203920798,0.6710235908712061,0.44495368933179774,0.9208238536130315,0.16124283658148675,0.5905532345788338 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701313441900564,0.683897866297776,0.3975310330911137,0.8291393203920798,0.6710235908712061,0.44495368933179774,0.9208238536130315,0.16124283658148675,0.5905532345788338 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034223226674456107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7007,0.6838987,0.89751756,0.82914096,0.17102,0.44495826,0.42081051,0.16124036,0.090557224 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70069e+00 -2.27293e-07 -2.29128e+00] (Cartesian), [-0.99999641 -0.99999645 -0.49999125] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.700713900138442,0.683903276596978,0.8975263121947257,0.8291409816352487,0.17102875271103635,0.44495827985582637,0.4208192619309372,0.1612403796616971,0.09056597333183669 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.84313436e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.700713900138442,0.683903276596978,0.8975263121947257,0.8291409816352487,0.17102875271103635,0.44495827985582637,0.4208192619309372,0.1612403796616971,0.09056597333183669 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034224128879754455 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7,0.68391045,0.89750826,0.17085715,0.67102184,0.55503656,0.92080143,0.83876235,0.59056757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69998e+00 -2.20842e-06 -4.58219e+00] (Cartesian), [-0.99999057 -0.99999095 -0.99999319] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7000419217339635,0.6839093317730642,0.3975150674189667,0.8291430442804594,0.6710286489435484,0.4449636300904423,0.9208082396228772,0.16123784023317012,0.5905743743052718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7000419217339635,0.6839093317730642,0.3975150674189667,0.8291430442804594,0.6710286489435484,0.4449636300904423,0.9208082396228772,0.16123784023317012,0.5905743743052718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003422514344245231 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6993,0.6839222,0.89749798,0.17085503,0.67102385,0.55503076,0.92079125,0.83876541,0.59057917 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.81519e-06 -2.39398e-07 -2.29092e+00] (Cartesian), [-6.98129832e-07 -7.39392867e-07 -5.00009677e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.699288998640783,0.6839160577609269,0.8974882989801012,0.17085504712373564,0.6710141710506432,0.5550307825671537,0.9207815738592326,0.8387654300941804,0.590569491284328 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.699288998640783,0.6839160577609269,0.8974882989801012,0.17085504712373564,0.6710141710506432,0.5550307825671537,0.9207815738592326,0.8387654300941804,0.590569491284328 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034226274728454435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6984,0.68392452,0.89748643,0.17085268,0.67102613,0.55502427,0.92077984,0.83876886,0.59059215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69838e+00 2.28812e-06 -2.29059e+00] (Cartesian), [-0.99999043 -0.99999003 -0.49999514] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.698445432642666,0.6839235423259122,0.8974912934842791,0.17085248302159942,0.6710309891331034,0.5550240739545962,0.9207847001120459,0.8387686611955767,0.5905970061390338 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.11818161e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.698445432642666,0.6839235423259122,0.8974912934842791,0.17085248302159942,0.6710309891331034,0.5550240739545962,0.9207847001120459,0.8387686611955767,0.5905970061390338 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034227542114094547 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6975,0.68392684,0.39747342,0.82914994,0.67102868,0.44498299,0.92076706,0.8387727,0.090606715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69750e+00 3.21957e-08 -2.29028e+00] (Cartesian), [-0.99999987 -0.99999987 -0.4999919 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.697500877732511,0.6839318571054169,0.8974815193474353,0.17085005863376274,0.6710367843667866,0.5550170089568027,0.9207751562338027,0.1612273001016889,0.09061481578766473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.37350786e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.697500877732511,0.6839318571054169,0.8974815193474353,0.17085005863376274,0.6710367843667866,0.5550170089568027,0.9207751562338027,0.1612273001016889,0.09061481578766473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034228967120162723 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6964,0.68394958,0.89745892,0.82915285,0.17103148,0.4449911,0.42075274,0.16122299,0.090623069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69638e+00 2.06322e-06 -1.30443e-05] (Cartesian), [-9.99990770e-01 -9.99990414e-01 -2.84811763e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.696443002516081,0.6839410635863746,0.39745607356205803,0.17084697677718502,0.17102862818274223,0.5550087210565032,0.4207498928735982,0.8387768324435393,0.09062022098852474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.44271737e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.696443002516081,0.6839410635863746,0.39745607356205803,0.17084697677718502,0.17102862818274223,0.5550087210565032,0.4207498928735982,0.8387768324435393,0.09062022098852474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034230558117324885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6953,0.68394247,0.39744265,0.82915608,0.67103462,0.44500018,0.9207367,0.83878184,0.090641392 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.83856e-05 2.15164e-06 -4.57919e+00] (Cartesian), [-2.93160422e-06 -2.56052077e-06 -9.99991104e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6952591430369335,0.6839512317255202,0.39745154786501846,0.8291558906481621,0.6710435132152073,0.4449999950656665,0.9207455972732372,0.8387816551516772,0.0906502877377493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6952591430369335,0.6839512317255202,0.39745154786501846,0.8291558906481621,0.6710435132152073,0.4449999950656665,0.9207455972732372,0.8387816551516772,0.0906502877377493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034232340442807603 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6939,0.683966,0.39742446,0.82915965,0.67103809,0.44501032,0.92071875,0.83878726,0.090661927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69388e+00 1.70353e-06 -2.28920e+00] (Cartesian), [-0.99999206 -0.99999177 -0.50000003] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.693934122546332,0.6839624748402744,0.8974244294710254,0.17084020392761598,0.6710380661225346,0.5549895346079022,0.9207187262959595,0.16121259247635655,0.09066189996540408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.99391519e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.693934122546332,0.6839624748402744,0.8974244294710254,0.17084020392761598,0.6710380661225346,0.5549895346079022,0.9207187262959595,0.16121259247635655,0.09066189996540408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034234338196572653 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6925,0.6839746,0.39740414,0.82916362,0.67104194,0.44502165,0.92069868,0.83879333,0.090684931 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.17700e-05 2.51085e-06 -1.44723e-05] (Cartesian), [-3.46952675e-06 -3.03631034e-06 -3.16163768e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.69245162213153,0.6839749819141321,0.3974009742398166,0.829163400495687,0.6710387796126431,0.44502143065111455,0.9206955146734996,0.8387931088728428,0.09068176913262294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.02724013e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.69245162213153,0.6839749819141321,0.3974009742398166,0.829163400495687,0.6710387796126431,0.44502143065111455,0.9206955146734996,0.8387931088728428,0.09068176913262294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034236573343567295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6908,0.68398398,0.39738142,0.829168,0.67104619,0.44503429,0.92067622,0.83880014,0.090710716 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.34658e-06 -6.10357e-08 -2.28819e+00] (Cartesian), [-3.45450911e-07 -3.55984482e-07 -4.99994798e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.690794397838056,0.6839886774664824,0.8973866203753373,0.17083200872124976,0.671051388708275,0.5549657189586084,0.9206814200298621,0.1611998607745921,0.09071591744780694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.690794397838056,0.6839886774664824,0.8973866203753373,0.17083200872124976,0.671051388708275,0.5549657189586084,0.9206814200298621,0.1611998607745921,0.09071591744780694 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003423907428101523 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6889,0.68401381,0.397356,0.82917283,0.67105089,0.44504839,0.92065108,0.83880774,0.090739623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68888e+00 2.16391e-06 -2.28767e+00] (Cartesian), [-0.99999091 -0.99999054 -0.5000086 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.688942040015532,0.6840037305548107,0.8973474020689962,0.17082698151156375,0.671042288880314,0.5549514223034275,0.9206424815586929,0.16119207367293484,0.09073102370871111 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.17322855e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.688942040015532,0.6840037305548107,0.8973474020689962,0.17082698151156375,0.671042288880314,0.5549514223034275,0.9206424815586929,0.16119207367293484,0.09073102370871111 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034241867425542894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6869,0.68402399,0.89732767,0.82917817,0.17105607,0.44506411,0.42062302,0.16118373,0.090771954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.1699e-05 -4.4325e-07 -2.0799e-05] (Cartesian), [-1.71127671e-06 -1.78781788e-06 -4.54726714e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.686872671744165,0.6840202080010231,0.3973231180911374,0.17082187254781817,0.1710515191597768,0.5549359260731236,0.4206184708958183,0.8388163121409669,0.09076740664787408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.92831579e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.686872671744165,0.6840202080010231,0.3973231180911374,0.17082187254781817,0.1710515191597768,0.5549359260731236,0.4206184708958183,0.8388163121409669,0.09076740664787408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003424498861501524 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6846,0.68403495,0.39729602,0.829184,0.6710618,0.44508163,0.92059164,0.83882585,0.09080815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.70449e-05 1.86404e-06 -1.78078e-06] (Cartesian), [-2.71088871e-06 -2.38889185e-06 -3.89454669e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.684562122402735,0.6840382551457784,0.3972956315065326,0.8291838411867059,0.6710614072668792,0.4450814671481973,0.9205912501028992,0.838825686518743,0.0908077609034752 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.684562122402735,0.6840382551457784,0.3972956315065326,0.8291838411867059,0.6710614072668792,0.4450814671481973,0.9205912501028992,0.838825686518743,0.0908077609034752 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003424847571424482 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.682,0.68406166,0.39726072,0.82919042,0.67106807,0.44510113,0.92055662,0.83883652,0.090848664 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.13423e-06 -3.42170e-07 -2.28547e+00] (Cartesian), [-1.03811659e-06 -1.09724632e-06 -5.00008344e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.681983646059189,0.684057902983504,0.8972523726024584,0.17080960546539756,0.6710597304328627,0.5548989011829458,0.9205482718488645,0.16116351209194674,0.09084032020787669 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -3.6602353e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.681983646059189,0.684057902983504,0.8972523726024584,0.17080960546539756,0.6710597304328627,0.5548989011829458,0.9205482718488645,0.16116351209194674,0.09084032020787669 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034252367302999914 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6791,0.6840742,0.39722139,0.82919742,0.67107494,0.4451228,0.92051752,0.83884846,0.090894007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67910e+00 -1.14165e-07 -4.56898e+00] (Cartesian), [-0.9999987 -0.99999871 -0.99998718] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.679108649620564,0.6840790935176126,0.3972342098973849,0.8291974334699727,0.6710877645001116,0.4451228148389599,0.92053033962855,0.8388484711773577,0.09090683081113049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.679108649620564,0.6840790935176126,0.3972342098973849,0.8291974334699727,0.6710877645001116,0.4451228148389599,0.92053033962855,0.8388484711773577,0.09090683081113049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003425670854079894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6759,0.68410252,0.89717756,0.82920505,0.17108246,0.4451469,0.42047396,0.16113815,0.090944654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67590e+00 2.45782e-07 -4.56700e+00] (Cartesian), [-0.99999929 -0.99999925 -0.99999983] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.675904848422987,0.684102137734331,0.3971777338120437,0.17079492872137622,0.17108263080910158,0.5548530811922906,0.42047412825785746,0.8388618246811506,0.0909448245471931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.27753931e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.675904848422987,0.684102137734331,0.3971777338120437,0.17079492872137622,0.17108263080910158,0.5548530811922906,0.42047412825785746,0.8388618246811506,0.0909448245471931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034261547408344227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6723,0.68412691,0.39712882,0.82921333,0.67109064,0.44517364,0.9204254,0.83887675,0.091001279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67228e+00 1.85582e-06 -2.28234e+00] (Cartesian), [-0.99999151 -0.99999118 -0.49999505] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.672337749779195,0.6841268139181483,0.8971337681868952,0.17078651176633897,0.6710955832680714,0.5548262043080212,0.9204303520497428,0.16112308473378217,0.09100622658214585 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.97933955e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.672337749779195,0.6841268139181483,0.8971337681868952,0.17078651176633897,0.6710955832680714,0.5548262043080212,0.9204303520497428,0.16112308473378217,0.09100622658214585 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034266935271431514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6684,0.68415212,0.39707464,0.82922227,0.67109951,0.44520328,0.92037135,0.8388934,0.091064512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36842e-05 1.51328e-06 -6.55838e-06] (Cartesian), [-2.18312624e-06 -1.92108539e-06 -1.43755203e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6683695907050184,0.684153169738346,0.3970732043872063,0.8292221400996166,0.6710980762935803,0.4452031492546186,0.9203699165127692,0.838893264821386,0.09106307418215698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.88985948e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6683695907050184,0.684153169738346,0.3970732043872063,0.8292221400996166,0.6710980762935803,0.4452031492546186,0.9203699165127692,0.838893264821386,0.09106307418215698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003427293039571931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.664,0.68418367,0.39701447,0.82923189,0.67110911,0.44523611,0.92031125,0.83891195,0.091135079 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82752e-05 1.94575e-06 -2.10921e-05] (Cartesian), [-2.91096901e-06 -2.57381831e-06 -4.62611444e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.663959388502987,0.6841811550710974,0.39700984568439446,0.8292317262092616,0.6711044842621465,0.44523594386424203,0.9203066206594328,0.83891178220423,0.09113045309315027 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.83750772e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.663959388502987,0.6841811550710974,0.39700984568439446,0.8292317262092616,0.6711044842621465,0.44523594386424203,0.9203066206594328,0.83891178220423,0.09113045309315027 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00342795901501131 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6591,0.68420657,0.39694771,0.82924218,0.67111947,0.44527243,0.92024446,0.83893262,0.091213763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.64350e-05 1.90356e-06 -4.55620e+00] (Cartesian), [-2.63310613e-06 -2.30302342e-06 -9.99999601e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.659063477776547,0.6842106003068608,0.39694810618215515,0.8292420126284252,0.671119865611143,0.4452722615684263,0.9202448618140289,0.8389324589719089,0.09121416203892618 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.20073152e-19 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.659063477776547,0.6842106003068608,0.39694810618215515,0.8292420126284252,0.671119865611143,0.4452722615684263,0.9202448618140289,0.8389324589719089,0.09121416203892618 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003428698478269627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6536,0.68424612,0.39687378,0.17074687,0.17113054,0.55468746,0.42017037,0.8389556,0.091301425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.65358e+00 1.80379e-06 -3.94273e-06] (Cartesian), [-9.99991996e-01 -9.99991683e-01 -8.66021752e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.653634295975358,0.6842413403771904,0.39687291541698455,0.17074671061411048,0.17112967349497632,0.5546873044545688,0.420169502705265,0.8389554423014796,0.09130055887924993 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.78346583e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.653634295975358,0.6842413403771904,0.39687291541698455,0.17074671061411048,0.17112967349497632,0.5546873044545688,0.420169502705265,0.8389554423014796,0.09130055887924993 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003429518215242058 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6476,0.68427703,0.39679202,0.17073528,0.17114234,0.55464321,0.42008827,0.83898112,0.091398979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64759e+00 1.08781e-06 -5.50252e-06] (Cartesian), [-9.99995405e-01 -9.99995216e-01 -1.20966720e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.647621171972479,0.6842730921354955,0.39679081281845097,0.1707351848870966,0.17114112666032022,0.5546431172895031,0.42008706132119356,0.8389810226120881,0.09139776914599906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 2.3357324e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.647621171972479,0.6842730921354955,0.39679081281845097,0.1707351848870966,0.17114112666032022,0.5546431172895031,0.42008706132119356,0.8389810226120881,0.09139776914599906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034304253887462713 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.641,0.68430959,0.39670175,0.82927687,0.67115482,0.44540552,0.91999745,0.83900941,0.091507403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27340e-05 -5.73645e-07 -2.27227e+00] (Cartesian), [-1.86761944e-06 -1.96736212e-06 -5.00009656e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.640970648907017,0.6843054236468249,0.8966920949522263,0.17072317579496524,0.6711451672942286,0.554594527212525,0.9199877930793274,0.16099064363226773,0.09149774672194622 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.61809013e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.640970648907017,0.6843054236468249,0.8966920949522263,0.17072317579496524,0.6711451672942286,0.554594527212525,0.9199877930793274,0.16099064363226773,0.09149774672194622 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034314279285655425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6336,0.6843343,0.39660227,0.82928953,0.67116794,0.44545912,0.91989713,0.83904071,0.091627766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63359e+00 1.24817e-06 -2.26978e+00] (Cartesian), [-0.9999947 -0.99999448 -0.49999106] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.633625893055679,0.6843378346947283,0.8966112124732477,0.17071036421350047,0.6711768804174438,0.5545407708358873,0.91990607228072,0.16095917894732603,0.09163670748984742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.633625893055679,0.6843378346947283,0.8966112124732477,0.17071036421350047,0.6711768804174438,0.5545407708358873,0.91990607228072,0.16095917894732603,0.09163670748984742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034325338603755132 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6255,0.68437099,0.89649288,0.82930259,0.17118157,0.44551797,0.41978657,0.16092472,0.091761161 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62549e+00 1.44687e-06 -4.53430e+00] (Cartesian), [-0.99999452 -0.99999427 -0.99999783] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.62552713353296,0.6843696727801422,0.3964950487831449,0.17069728088059138,0.17118374326014862,0.5544819024020327,0.41978873481909207,0.8390751537890245,0.0917633303528329 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.94340135e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.62552713353296,0.6843696727801422,0.3964950487831449,0.17069728088059138,0.17118374326014862,0.5544819024020327,0.41978873481909207,0.8390751537890245,0.0917633303528329 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034337508840169965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6166,0.68439984,0.89637291,0.8293159,0.17119563,0.44558248,0.41966489,0.16088664,0.091908775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61659e+00 6.33124e-07 -4.52840e+00] (Cartesian), [-0.9999966 -0.99999649 -0.99999791] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.616612876775285,0.6843999379174481,0.39637499142199584,0.17068404565884635,0.17119771180040155,0.554417465484148,0.4196669748153865,0.8391133088059138,0.09191086012927174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.55085789e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.616612876775285,0.6843999379174481,0.39637499142199584,0.17068404565884635,0.17119771180040155,0.554417465484148,0.4196669748153865,0.8391133088059138,0.09191086012927174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034350876620582566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6068,0.68443119,0.39624167,0.8293293,0.67120996,0.44565309,0.91953132,0.83915524,0.092071764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.60679e+00 8.15609e-07 -2.26095e+00] (Cartesian), [-0.99999581 -0.99999567 -0.50000103] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.606818153693797,0.6844279004050899,0.8962406412644324,0.17067063338389063,0.6712089256714429,0.5543468397376428,0.9195302847767746,0.16084469025640447,0.09207073328150361 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.606818153693797,0.6844279004050899,0.8962406412644324,0.17067063338389063,0.6712089256714429,0.5543468397376428,0.9195302847767746,0.16084469025640447,0.09207073328150361 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003436552298460844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5961,0.6844499,0.89609864,0.17065738,0.67122422,0.55426978,0.91938511,0.83920111,0.59225138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00903e-05 1.05881e-06 -8.40511e-07] (Cartesian), [-1.62241940e-06 -1.43706554e-06 -1.86172132e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.596077577155162,0.6844519661252958,0.3960984504425449,0.8293425308587568,0.6712240373627738,0.44573012811320617,0.9193849268521426,0.16079879460227106,0.5922511920214633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.40830888e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.596077577155162,0.6844519661252958,0.3960984504425449,0.8293425308587568,0.6712240373627738,0.44573012811320617,0.9193849268521426,0.16079879460227106,0.5922511920214633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003438152411670803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5843,0.68447671,0.39594326,0.82935562,0.67123819,0.44581434,0.91922546,0.83925123,0.092448862 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.58429e+00 1.15952e-06 -2.25341e+00] (Cartesian), [-0.99999483 -0.99999463 -0.50000481] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.584324705767815,0.6844705971923623,0.8959384566885571,0.17064428256426867,0.6712333784642919,0.5541855601397434,0.9192206494805115,0.16074867053071945,0.09244405368288278 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.10348144e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.584324705767815,0.6844705971923623,0.8959384566885571,0.17064428256426867,0.6712333784642919,0.5541855601397434,0.9192206494805115,0.16074867053071945,0.09244405368288278 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034398961570542004 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5715,0.68448604,0.39577512,0.82936801,0.67125141,0.44590592,0.91905166,0.83930581,0.092665477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41993e-06 -1.57656e-07 -2.24907e+00] (Cartesian), [-5.06567945e-07 -5.34270248e-07 -5.00008055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.571492132837162,0.6844819176661148,0.8957670648803284,0.17063200234996453,0.6712433591258227,0.554094097723439,0.9190436073822825,0.16069420861343983,0.09265742248224917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.06334331e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.571492132837162,0.6844819176661148,0.8957670648803284,0.17063200234996453,0.6712433591258227,0.554094097723439,0.9190436073822825,0.16069420861343983,0.09265742248224917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034417906574841627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5575,0.68448342,0.39559362,0.82937948,0.67126356,0.44600547,0.9188629,0.83936508,0.092902602 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.55749e+00 7.39016e-07 -2.24424e+00] (Cartesian), [-0.99999644 -0.99999631 -0.49999656] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.557513739875222,0.6844836360723581,0.895597055255593,0.1706204531802803,0.671266993433165,0.5539944639654463,0.9188663315069565,0.16063485764457497,0.09290603812713272 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.33444778e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.557513739875222,0.6844836360723581,0.895597055255593,0.1706204531802803,0.671266993433165,0.5539944639654463,0.9188663315069565,0.16063485764457497,0.09290603812713272 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003443843197886226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5423,0.68446876,0.3953982,0.82938962,0.67127414,0.44611354,0.9186584,0.83942925,0.093161654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.54229e+00 -4.86928e-07 -4.47798e+00] (Cartesian), [-0.99999466 -0.99999475 -0.99998547] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5423246376741115,0.6844730781633415,0.39541273293794355,0.829389658808198,0.6712886745523696,0.4461135805594159,0.9186729325866212,0.8394292939711646,0.09317618823301554 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5423246376741115,0.6844730781633415,0.39541273293794355,0.829389658808198,0.6712886745523696,0.4461135805594159,0.9186729325866212,0.8394292939711646,0.09317618823301554 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003446059721666313 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5259,0.68444199,0.89518839,0.82939799,0.17128265,0.4462307,0.41843742,0.16050147,0.093444062 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.67338e-05 1.98130e-06 -2.23330e+00] (Cartesian), [-2.73951577e-06 -2.38894018e-06 -4.99999150e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.525862813672944,0.6844470562142646,0.8951892378045962,0.8293978108277794,0.17128350191934927,0.4462305225055505,0.41843826670936224,0.1605012982241184,0.09344491196261284 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.18660482e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.525862813672944,0.6844470562142646,0.8951892378045962,0.8293978108277794,0.17128350191934927,0.4462305225055505,0.41843826670936224,0.1605012982241184,0.09344491196261284 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00344844609226071 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5081,0.68439329,0.89496375,0.82940405,0.17128838,0.44635755,0.41819937,0.16042693,0.093751253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40834e-05 1.69036e-06 -2.22703e+00] (Cartesian), [-2.31394758e-06 -2.01403378e-06 -4.99991660e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.508068703535809,0.6844018550745038,0.8949720946896784,0.8294038957646763,0.17129672324369727,0.4463573985259737,0.41820771248168587,0.16042678111587846,0.09375959251303234 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.508068703535809,0.6844018550745038,0.8949720946896784,0.8294038957646763,0.17129672324369727,0.4463573985259737,0.41820771248168587,0.16042678111587846,0.09375959251303234 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003451006971469832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4889,0.68433787,0.89472393,0.82940719,0.17129053,0.44649472,0.41794375,0.16034697,0.094084673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.91708e-06 -1.62800e-07 -1.83779e-05] (Cartesian), [-7.43284068e-07 -7.72254399e-07 -4.13864360e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4888884122440595,0.6843331052593189,0.39471979236862653,0.17059282838714576,0.17128639049550332,0.5535052926227392,0.4179396095482921,0.839653044686602,0.0940805339789983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4888884122440595,0.6843331052593189,0.39471979236862653,0.17059282838714576,0.17128639049550332,0.5535052926227392,0.4179396095482921,0.839653044686602,0.0940805339789983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00345374417539777 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4683,0.68422924,0.89446864,0.82940674,0.17128813,0.44664288,0.41767005,0.16026144,0.094445862 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04731e-05 1.29022e-06 -2.21289e+00] (Cartesian), [-1.73431183e-06 -1.50398499e-06 -4.99995343e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.468276726473967,0.6842349843638873,0.894473298194526,0.8294066201591477,0.17129279144459653,0.4466427651553657,0.4176747076992253,0.16026132736064339,0.0944505194329246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.41295016e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.468276726473967,0.6842349843638873,0.894473298194526,0.8294066201591477,0.17129279144459653,0.4466427651553657,0.4176747076992253,0.16026132736064339,0.0944505194329246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003456660107930951 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4462,0.68409295,0.89419767,0.82940194,0.17128009,0.44680281,0.41737797,0.16017021,0.094836313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67170e-06 -1.67854e-07 -4.40978e+00] (Cartesian), [-5.54558365e-07 -5.84625903e-07 -9.99984167e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.446191547574227,0.6841015798071634,0.39421350154260515,0.17059807350436412,0.17129592237144164,0.5531972079243164,0.4173938010587963,0.8398298027934545,0.09485214656038288 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.446191547574227,0.6841015798071634,0.39421350154260515,0.17059807350436412,0.17129592237144164,0.5531972079243164,0.4173938010587963,0.8398298027934545,0.09485214656038288 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034597550825642633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4226,0.68392863,0.39391088,0.82939197,0.67126508,0.44697539,0.91706721,0.83992687,0.09525767 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21130e+00 -5.56213e+00 -9.50500e-06] (Cartesian), [-4.27744561e-07 -9.99999541e-01 -2.16387637e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.422600203520532,0.6839254876897443,0.3939087115055617,0.8293915310813443,0.671262919532521,0.4469749450461807,0.9170650508897533,0.8399264232478966,0.09525550644564573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.422600203520532,0.6839254876897443,0.3939087115055617,0.8293915310813443,0.671262919532521,0.4469749450461807,0.9170650508897533,0.8399264232478966,0.09525550644564573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003463028295230382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3975,0.68368894,0.39360819,0.82937593,0.67124157,0.44716165,0.91673762,0.84002997,0.09571167 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.35269e-06 -3.86512e-07 -2.18693e+00] (Cartesian), [-1.42705247e-06 -1.49681521e-06 -4.99990372e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.397478291916239,0.6836981739892566,0.8936178219149988,0.17062410499105388,0.6712512011607217,0.5528383851671025,0.9167472475371272,0.15997006246456077,0.09572129824982145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.397478291916239,0.6836981739892566,0.8936178219149988,0.17062410499105388,0.6712512011607217,0.5528383851671025,0.9167472475371272,0.15997006246456077,0.09572129824982145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003466477394057144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3708,0.68341496,0.39328966,0.8293528,0.67120773,0.4473627,0.91638924,0.84013928,0.096200064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.37079e+00 -2.65652e-07 -1.11494e-05] (Cartesian), [-9.99996456e-01 -9.99996504e-01 -2.56079838e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.370812425021033,0.6834099403486502,0.3932870944460469,0.8293528201341432,0.6712051740027514,0.4473627233085577,0.9163866824372018,0.840139303528326,0.0961975030410791 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.74589038e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.370812425021033,0.6834099403486502,0.3932870944460469,0.8293528201341432,0.6712051740027514,0.4473627233085577,0.9163866824372018,0.840139303528326,0.0961975030410791 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034677441873694178 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3426,0.68304796,0.89295539,0.82932147,0.17116138,0.44757987,0.41602222,0.15974498,0.09672487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71187e-07 6.84642e-08 -4.33230e+00] (Cartesian), [-3.32221545e-08 -2.07579200e-08 -9.99998424e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.342599619584561,0.6830490787926046,0.3929569622494038,0.17067851977252455,0.17116295492735745,0.5524201265793236,0.4160237919917167,0.840255015626781,0.09672644564152044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.27029388e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.342599619584561,0.6830490787926046,0.3929569622494038,0.17067851977252455,0.17116295492735745,0.5524201265793236,0.4160237919917167,0.840255015626781,0.09672644564152044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003466885718892928 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3128,0.6826131,0.89260566,0.17071925,0.67109988,0.55218524,0.91563661,0.84037749,0.59728855 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31278e+00 2.49483e-06 -2.15462e+00] (Cartesian), [-0.99998914 -0.99998869 -0.50000955] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3128499698308085,0.6826009935933199,0.892596105745187,0.17071902363490815,0.6710903232135192,0.5521850083945433,0.9156270606867261,0.8403772627228833,0.5972789949385182 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.88560848e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3128499698308085,0.6826009935933199,0.892596105745187,0.17071902363490815,0.6710903232135192,0.5521850083945433,0.9156270606867261,0.8403772627228833,0.5972789949385182 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034661725175691347 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2816,0.68203961,0.39224082,0.82922925,0.67102007,0.4480693,0.9152326,0.84050708,0.097893988 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.06253e-06 -2.61282e-07 -2.14213e+00] (Cartesian), [-9.41112450e-07 -9.89142114e-07 -4.99990134e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.281585975064722,0.6820482202261339,0.892250685496542,0.17077077318745676,0.6710299351586424,0.5519307237059188,0.9152424617981425,0.15949294895677843,0.09790385320304917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.281585975064722,0.6820482202261339,0.892250685496542,0.17077077318745676,0.6710299351586424,0.5519307237059188,0.9152424617981425,0.15949294895677843,0.09790385320304917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003465647595540022 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2488,0.68137882,0.89186093,0.82916551,0.17091809,0.44834579,0.41480946,0.15935603,0.098545728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.24878e+00 2.26422e-06 -1.69042e-05] (Cartesian), [-9.99989695e-01 -9.99989276e-01 -3.97020568e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.248845703456047,0.6813681279372736,0.3918569611074214,0.17083428285955887,0.17091412203512624,0.5516540008761509,0.414805492452194,0.8406437577721643,0.09854175808226184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.56711824e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.248845703456047,0.6813681279372736,0.3918569611074214,0.17083428285955887,0.17091412203512624,0.5516540008761509,0.414805492452194,0.8406437577721643,0.09854175808226184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003465360134543564 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2147,0.68053164,0.89146699,0.17091185,0.67078891,0.55135304,0.9143665,0.84078838,0.59924918 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.62957e-06 5.39068e-07 -1.37363e-06] (Cartesian), [-9.55929170e-07 -8.55769329e-07 -3.24789196e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.214687489838102,0.680532542957718,0.3914666630952124,0.8290881041573582,0.6707885861394733,0.44864690510121635,0.9143661775531118,0.15921156709592607,0.5992488596026828 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.214687489838102,0.680532542957718,0.3914666630952124,0.8290881041573582,0.6707885861394733,0.44864690510121635,0.9143661775531118,0.15921156709592607,0.5992488596026828 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034653673373476993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1792,0.67950544,0.89106053,0.82899579,0.17062646,0.44897596,0.4139032,0.15905925,0.10001042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.89326e-06 5.25474e-07 -2.09940e+00] (Cartesian), [-8.40991018e-07 -7.42796077e-07 -4.99999525e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.179189126090048,0.6795072794466446,0.8910610078813106,0.8289957418666661,0.17062693817426267,0.4489759078491153,0.4139036768093589,0.15905920245958563,0.10001089402666241 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.92615433e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.179189126090048,0.6795072794466446,0.8910610078813106,0.8289957418666661,0.17062693817426267,0.4489759078491153,0.4139036768093589,0.15905920245958563,0.10001089402666241 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034657391455636673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1424,0.6782528,0.39064266,0.82888681,0.67042392,0.44933649,0.91341806,0.84110162,0.10083739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.14238e+00 2.22044e-06 -2.08304e+00] (Cartesian), [-0.9999894 -0.99998898 -0.49999542] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.142446400823881,0.6782506300398481,0.8906472348111651,0.17111298604666517,0.6704284971899181,0.5506633019951891,0.9134226375095136,0.15889816630298018,0.10084197253448202 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.15753514e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.142446400823881,0.6782506300398481,0.8906472348111651,0.17111298604666517,0.6704284971899181,0.5506633019951891,0.9134226375095136,0.15889816630298018,0.10084197253448202 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003466560154981569 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1046,0.67670281,0.39021394,0.82875969,0.67017342,0.44973273,0.91290806,0.84127145,0.1017408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.18669e-06 -4.07116e-07 -2.06548e+00] (Cartesian), [-1.46638151e-06 -1.54338880e-06 -4.99990598e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.104578796150674,0.676711336891137,0.890223338607224,0.1712403468883561,0.6701828175539739,0.5502673044483543,0.9129174657694736,0.15872859107009674,0.10175020339965357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.34847522e-19 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.104578796150674,0.676711336891137,0.890223338607224,0.1712403468883561,0.6701828175539739,0.5502673044483543,0.9129174657694736,0.15872859107009674,0.10175020339965357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003467927541370633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0657,0.67482731,0.38977349,0.82861313,0.66986682,0.4501692,0.91236808,0.84145075,0.10273419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.06569e+00 1.44959e-06 -2.04663e+00] (Cartesian), [-0.99999401 -0.99999373 -0.49999102] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.065727183367256,0.6748298073753187,0.8897824685461075,0.17138672715156078,0.6698758020145756,0.549830661031261,0.9123770582410096,0.1585491160532125,0.10274317330769556 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.42431708e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.065727183367256,0.6748298073753187,0.8897824685461075,0.17138672715156078,0.6698758020145756,0.549830661031261,0.9123770582410096,0.1585491160532125,0.10274317330769556 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034699495569581328 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0261,0.67254111,0.88931821,0.17155393,0.66949706,0.54934952,0.91178898,0.84164028,0.60383482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20982e-05 2.32298e-06 -1.97342e-05] (Cartesian), [-3.88967394e-06 -3.44454888e-06 -4.86932541e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.02605089284516,0.6725397082432593,0.3893133408801732,0.8284458520618643,0.6694921945916013,0.4506502555985991,0.9117841066505954,0.15835949382511075,0.6038299476706948 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.02605089284516,0.6725397082432593,0.3893133408801732,0.8284458520618643,0.6694921945916013,0.4506502555985991,0.9117841066505954,0.15835949382511075,0.6038299476706948 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003472741929976596 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9857,0.66977964,0.88884362,0.82825737,0.16906088,0.45118098,0.41115424,0.15815807,0.10506394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.98569e+00 -4.18509e-07 -2.00457e+00] (Cartesian), [-0.99999458 -0.99999466 -0.50000936] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.985722206929388,0.669771303374978,0.8888342596232663,0.8282574103324181,0.16905152020011505,0.45118101697782326,0.4111448816389447,0.1581581137271113,0.10505457767767723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.60711563e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.985722206929388,0.669771303374978,0.8888342596232663,0.8282574103324181,0.16905152020011505,0.45118101697782326,0.4111448816389447,0.1581581137271113,0.10505457767767723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034764154950255475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9449,0.66647042,0.38834086,0.828045,0.66856286,0.45176484,0.91043788,0.84205998,0.10644591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.94490e+00 -1.66673e-07 -1.96647e-05] (Cartesian), [-9.99998721e-01 -9.99998753e-01 -4.96325314e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.944907508238818,0.6664626214074209,0.38833589736866214,0.828045013864267,0.668557893050838,0.45176485648756026,0.9104329137158678,0.8420600005377726,0.10644094355758682 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.944907508238818,0.6664626214074209,0.38833589736866214,0.828045013864267,0.668557893050838,0.45176485648756026,0.9104329137158678,0.8420600005377726,0.10644094355758682 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034809554140503977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9036,0.66264652,0.8878151,0.17220553,0.6680597,0.54759651,0.90960788,0.84232609,0.60795432 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16675e-05 1.17229e-06 -1.04980e-05] (Cartesian), [-2.09099129e-06 -1.86169902e-06 -2.68355300e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.903574072197098,0.6626456867972876,0.38781241820306467,0.8277943590659187,0.6680570115901343,0.4524033784869651,0.9096051918669925,0.15767379372097853,0.6079516389228545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.903574072197098,0.6626456867972876,0.38781241820306467,0.8277943590659187,0.6680570115901343,0.4524033784869651,0.9096051918669925,0.15767379372097853,0.6079516389228545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003486107930688431 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8611,0.65863063,0.38721417,0.82748293,0.66764752,0.45308542,0.90865619,0.84266814,0.10951849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.78834e-06 -2.50974e-07 -1.93017e+00] (Cartesian), [-7.92248676e-07 -8.41693380e-07 -5.00010615e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.861089115902691,0.6586246971017888,0.8872035581168847,0.17251709090719047,0.6676369057346556,0.5469146054265362,0.9086455786224168,0.15733188377689214,0.10950787190120725 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.861089115902691,0.6586246971017888,0.8872035581168847,0.17251709090719047,0.6676369057346556,0.5469146054265362,0.9086455786224168,0.15733188377689214,0.10950787190120725 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034897731547764116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8124,0.65654463,0.88640365,0.8269942,0.16783148,0.45370058,0.40772188,0.15679827,0.11053902 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.81239e+00 6.10718e-07 -4.29181e-06] (Cartesian), [-9.99996009e-01 -9.99995888e-01 -1.12466135e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.812413550536944,0.6565415421956255,0.3864025256376329,0.173005740471492,0.16783035196626095,0.546299361036754,0.40772075962162546,0.8432016687486523,0.11053789128606795 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.812413550536944,0.6565415421956255,0.3864025256376329,0.173005740471492,0.16783035196626095,0.546299361036754,0.40772075962162546,0.8432016687486523,0.11053789128606795 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034937313397627404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7605,0.65502995,0.38601174,0.82622847,0.66856429,0.45437723,0.90635956,0.84408376,0.11129916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.76049e+00 9.50790e-07 -1.88665e+00] (Cartesian), [-0.99999492 -0.99999473 -0.49999987] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.760519827133903,0.6550278558385596,0.8860118640901997,0.17377143219798044,0.6685644206108834,0.5456226720860462,0.9063596871939499,0.1559161467941915,0.11129928446103632 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.760519827133903,0.6550278558385596,0.8860118640901997,0.17377143219798044,0.6685644206108834,0.5456226720860462,0.9063596871939499,0.1559161467941915,0.11129928446103632 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035019767468119573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7058,0.6537383,0.88908872,0.17530904,0.66972731,0.54472126,0.90326382,0.84559839,0.61220623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.32430e-07 -3.44925e-08 -1.86506e+00] (Cartesian), [-3.72455680e-08 -4.42259233e-08 -5.00006598e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.705799568281746,0.6537332298798135,0.8890821268322475,0.17530904095747618,0.669720709588342,0.5447212628841959,0.9032572201853548,0.8455983945451075,0.612199629506031 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.705799568281746,0.6537332298798135,0.8890821268322475,0.17530904095747618,0.669720709588342,0.5447212628841959,0.9032572201853548,0.8455983945451075,0.612199629506031 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003503600106958812 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.6532,0.65248001,0.88586062,0.82466645,0.16999039,0.45549333,0.40315239,0.15438731,0.1131306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.42887e-06 -3.71588e-07 -3.68858e+00] (Cartesian), [-1.27615425e-06 -1.35205359e-06 -9.99985257e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.653183036854821,0.65248805101652,0.3858753623185347,0.17533358800842658,0.17000513799849326,0.5445067036911054,0.403167131323094,0.8456127274644362,0.11314534706237023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.52584344e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.653183036854821,0.65248805101652,0.3858753623185347,0.17533358800842658,0.17000513799849326,0.5445067036911054,0.403167131323094,0.8456127274644362,0.11314534706237023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035048246823065174 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5993,0.65138499,0.88224469,0.8246727,0.17041628,0.45565001,0.40314435,0.15436157,0.11391806 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.77935e-05 1.69399e-06 -1.82366e+00] (Cartesian), [-3.35250087e-06 -3.00315989e-06 -5.00006563e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.599260458978144,0.6513846158915844,0.8822381236252876,0.8246725251113914,0.17040972083876937,0.4556498343289485,0.4031377881407012,0.15436140001012397,0.11391149893431729 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.69640208e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.599260458978144,0.6513846158915844,0.8822381236252876,0.8246725251113914,0.17040972083876937,0.4556498343289485,0.4031377881407012,0.15436140001012397,0.11391149893431729 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003506187825987685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5442,0.65042747,0.8787772,0.82465192,0.17088426,0.45577111,0.40309904,0.15432812,0.11465122 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54418e+00 1.50069e-06 -1.39946e-05] (Cartesian), [-9.99990074e-01 -9.99989761e-01 -3.88084485e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.544235898816682,0.6504179359156418,0.3787733218898701,0.17534792539809996,0.17088038287780405,0.5442287380270254,0.4030951576533537,0.8456717284885111,0.11464734298039359 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.544235898816682,0.6504179359156418,0.3787733218898701,0.17534792539809996,0.17088038287780405,0.5442287380270254,0.4030951576533537,0.8456717284885111,0.11464734298039359 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035078377667805095 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4883,0.64960006,0.87571308,0.17541561,0.67132168,0.54413096,0.90298109,0.84571068,0.61535312 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.48828e+00 1.76420e-06 -1.78259e+00] (Cartesian), [-0.99998867 -0.9999883 -0.49999466] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.48834320366278,0.6495982363174754,0.8757184143062755,0.1754154283832109,0.6713270221806118,0.5441307718288969,0.9029864316805623,0.8457104896012432,0.615358463127216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.44942166e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.48834320366278,0.6495982363174754,0.8757184143062755,0.1754154283832109,0.6713270221806118,0.5441307718288969,0.9029864316805623,0.8457104896012432,0.615358463127216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035096460100826317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4318,0.64890092,0.87301358,0.82448423,0.17171004,0.4559481,0.40284446,0.15424642,0.11600124 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.43180e+00 -1.24004e-07 -1.76233e+00] (Cartesian), [-0.99999877 -0.9999988 -0.49998885] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.431806611296066,0.6489072387783558,0.873024732936702,0.8244842455282002,0.17172119334333003,0.4559481086278739,0.4028556112978279,0.15424643488322062,0.11601239126421503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.431806611296066,0.6489072387783558,0.873024732936702,0.8244842455282002,0.17172119334333003,0.4559481086278739,0.4028556112978279,0.15424643488322062,0.11601239126421503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003511499469572554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3748,0.6483404,0.37062652,0.82436401,0.67204031,0.45601058,0.90273493,0.84579943,0.11657618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48941e-06 -7.20035e-08 -1.74237e+00] (Cartesian), [-2.69375545e-07 -2.84844499e-07 -5.00012440e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.374796588271137,0.6483321264013632,0.8706140752764093,0.17563599813640288,0.6720278650078075,0.5439894265165413,0.9027224936971372,0.15420057595767436,0.11656374278883597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.374796588271137,0.6483321264013632,0.8706140752764093,0.17563599813640288,0.6720278650078075,0.5439894265165413,0.9027224936971372,0.15420057595767436,0.11656374278883597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035133034676723303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3175,0.64786084,0.36852065,0.82423333,0.67230716,0.45605838,0.90268112,0.84584797,0.1170651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56450e-05 1.42073e-06 -2.38561e-06] (Cartesian), [-3.09644880e-06 -2.78793382e-06 -6.92485771e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.317465233340454,0.6478641277756947,0.3685199592682207,0.8242331778350251,0.672306467826365,0.4560582263906335,0.9026804256933765,0.8458478191696231,0.11706440539594865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.317465233340454,0.6478641277756947,0.3685199592682207,0.8242331778350251,0.672306467826365,0.4560582263906335,0.9026804256933765,0.8458478191696231,0.11706440539594865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003514941041448476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.26,0.64749049,0.36667885,0.82410226,0.67251235,0.45609412,0.90269234,0.84590061,0.11746262 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.76952e-06 8.68005e-07 -3.40579e+00] (Cartesian), [-1.95260557e-06 -1.76205615e-06 -9.99993372e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.259978289957995,0.6474955574278002,0.3666854797474093,0.8241021668277954,0.6725189796269104,0.4560940248839526,0.9026989664991591,0.8459005119644478,0.11746924874589149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.39583921e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.259978289957995,0.6474955574278002,0.3666854797474093,0.8241021668277954,0.6725189796269104,0.4560940248839526,0.9026989664991591,0.8459005119644478,0.11746924874589149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003516333037138917 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.2025,0.64720807,0.86508004,0.82397808,0.17266309,0.45612004,0.40276655,0.1540413,0.11777061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27252e-05 1.17020e-06 -1.68354e+00] (Cartesian), [-2.57585548e-06 -2.31612690e-06 -4.99993816e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.202471721718149,0.6472157519733139,0.8650862238763732,0.8239779503704816,0.1726692760023667,0.4561199134838084,0.40277273335828956,0.1540411678116083,0.1177767910890899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.202471721718149,0.6472157519733139,0.8650862238763732,0.8239779503704816,0.1726692760023667,0.4561199134838084,0.40277273335828956,0.1540411678116083,0.1177767910890899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035177450113088875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.1457,0.64671473,0.86415439,0.17626268,0.67273283,0.54401087,0.90279052,0.84624069,0.61798545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.14570e+00 -1.55337e-07 -2.08734e-05] (Cartesian), [-9.99998390e-01 -9.99998424e-01 -6.27251576e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.145708197288785,0.6467050907208933,0.36414811716151174,0.8237373409186022,0.6727265533719899,0.4559891445987859,0.9027842487216247,0.15375932419671084,0.6179791774243291 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.145708197288785,0.6467050907208933,0.36414811716151174,0.8237373409186022,0.6727265533719899,0.4559891445987859,0.9027842487216247,0.15375932419671084,0.6179791774243291 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035189953598044965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0893,0.64612029,0.36366024,0.82345141,0.67273323,0.45578121,0.90283059,0.84663223,0.11810969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.08929e+00 1.24016e-06 -1.64413e+00] (Cartesian), [-0.99999209 -0.9999918 -0.49998727] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0893309957257635,0.6461249435936731,0.8636729668540712,0.1765484503818082,0.6727459547767831,0.5442186501204342,0.9028433188181557,0.15336762835890125,0.11812242160628839 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0893309957257635,0.6461249435936731,0.8636729668540712,0.1765484503818082,0.6727459547767831,0.5442186501204342,0.9028433188181557,0.15336762835890125,0.11812242160628839 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003519923933782517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.033,0.64563878,0.36332836,0.1768094,0.17269014,0.54442203,0.40293897,0.84701532,0.11815503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.03300e+00 -1.76025e-08 -1.62476e+00] (Cartesian), [-0.99999973 -0.99999974 -0.50000738] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.033001339020723,0.6456330586537036,0.8633209809703439,0.8231906035662667,0.17268275823254875,0.4555779747792097,0.4029315925530441,0.15298468481156235,0.1181476547867506 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.033001339020723,0.6456330586537036,0.8633209809703439,0.8231906035662667,0.17268275823254875,0.4555779747792097,0.4029315925530441,0.15298468481156235,0.1181476547867506 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035205575198666533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9767,0.64522676,0.86314147,0.82295205,0.17261116,0.45537716,0.40310692,0.1526061,0.11812835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.97668e+00 1.67687e-06 -1.91404e-05] (Cartesian), [-9.99987413e-01 -9.99987024e-01 -5.96077414e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9767436122711874,0.6452129497095798,0.3631355104007996,0.1770477587672363,0.1726051983264989,0.5446226454758982,0.4031009633382241,0.8473937019517969,0.11812239257887902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9767436122711874,0.6452129497095798,0.3631355104007996,0.1770477587672363,0.1726051983264989,0.5446226454758982,0.4031009633382241,0.8473937019517969,0.11812239257887902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035209288345658327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9206,0.64484006,0.8630845,0.17726746,0.67250168,0.54482358,0.90332932,0.8477715,0.61803442 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.86023e-05 1.61687e-06 -3.17299e+00] (Cartesian), [-3.97024031e-06 -3.59081171e-06 -9.99989238e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.920558661635239,0.6448503849486543,0.36309526343003284,0.8227323509186119,0.6725124453491942,0.45517623295223353,0.9033400838287808,0.15222831364119946,0.6180451822861532 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.920558661635239,0.6448503849486543,0.36309526343003284,0.8227323509186119,0.6725124453491942,0.45517623295223353,0.9033400838287808,0.15222831364119946,0.6180451822861532 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035210774137084855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.8644,0.64453992,0.36314731,0.82252864,0.67236572,0.45497277,0.90360504,0.84815178,0.11787373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.86438e+00 1.24666e-06 -1.56766e+00] (Cartesian), [-0.99998908 -0.99998878 -0.50000656] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.864433859694982,0.6445310936554689,0.8631407491637715,0.17747121646195632,0.6723591589968341,0.5450270833147229,0.903598485742878,0.15184807520848523,0.11786717139187797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 9.5977521e-18 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.864433859694982,0.6445310936554689,0.8631407491637715,0.17747121646195632,0.6723591589968341,0.5450270833147229,0.903598485742878,0.15184807520848523,0.11786717139187797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003521020708020188 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.8083,0.64426097,0.36330805,0.82233848,0.67220363,0.45476614,0.90393725,0.848535,0.11765003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.80829e+00 7.83240e-07 -1.54891e+00] (Cartesian), [-0.9999942 -0.99999402 -0.50000643] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.808318319972401,0.6442543805849007,0.8633016127952207,0.17766142148623093,0.6721971988564384,0.5452337685231115,0.9039308148354834,0.15146490434948776,0.11764359734795882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.10129175e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.808318319972401,0.6442543805849007,0.8633016127952207,0.17766142148623093,0.6721971988564384,0.5452337685231115,0.9039308148354834,0.15146490434948776,0.11764359734795882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035207741595077377 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.7522,0.64401751,0.36354668,0.82216039,0.67201482,0.45455608,0.90433316,0.84892148,0.1173634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.21833e-05 1.86389e-06 -6.64582e-06] (Cartesian), [-4.89450332e-06 -4.44160632e-06 -2.17149178e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.752150703692413,0.6440212231108741,0.36354451089079154,0.8221601652672119,0.6720126437875602,0.45455585022364,0.9043309839020286,0.8489212520466254,0.11736122399854665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.752150703692413,0.6440212231108741,0.36354451089079154,0.8221601652672119,0.6720126437875602,0.45455585022364,0.9043309839020286,0.8489212520466254,0.11736122399854665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003520353069530955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.6959,0.64383824,0.863846,0.82199243,0.1717972,0.45434176,0.40480245,0.15068825,0.11701195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.83100e-05 1.49983e-06 -1.51172e+00] (Cartesian), [-4.08358215e-06 -3.71477755e-06 -5.00014293e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.695859311086029,0.643833933519383,0.8638317044149035,0.8219922486770317,0.17178290341078561,0.4543415756067729,0.40478815340050245,0.15068806680525595,0.11699765707349985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.695859311086029,0.643833933519383,0.8638317044149035,0.8219922486770317,0.17178290341078561,0.4543415756067729,0.40478815340050245,0.15068806680525595,0.11699765707349985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035197753530244787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.6394,0.64368237,0.36419173,0.82183228,0.67154739,0.45412186,0.90535707,0.84970665,0.11659189 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69281e-05 1.42374e-06 -2.98628e+00] (Cartesian), [-3.82597763e-06 -3.47162002e-06 -9.99980639e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.639362382029233,0.6436957435185167,0.36421108701986826,0.8218321027444624,0.6715667467750337,0.45412168254552326,0.9053764339132839,0.8497064718104858,0.11661125333296418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.639362382029233,0.6436957435185167,0.36421108701986826,0.8218321027444624,0.6715667467750337,0.45412168254552326,0.9053764339132839,0.8497064718104858,0.11661125333296418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003519065773386998 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5826,0.64360843,0.36457379,0.82167677,0.67126051,0.45389417,0.9060114,0.85010772,0.11609709 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38242e-05 1.07785e-06 -5.97140e-06] (Cartesian), [-3.15248851e-06 -2.88089546e-06 -2.02462384e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5825692794629544,0.6436099923435645,0.36457176757164733,0.8216766389631615,0.6712584854438717,0.4538940343553289,0.9060093763527088,0.8501075833101208,0.11609506055774776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5825692794629544,0.6436099923435645,0.36457176757164733,0.8216766389631615,0.6712584854438717,0.4538940343553289,0.9060093763527088,0.8501075833101208,0.11609506055774776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035182589363767806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5254,0.64356742,0.36498606,0.82152178,0.67093023,0.45365553,0.90678265,0.85051713,0.1155187 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.52326e-06 -5.42119e-07 -1.45618e+00] (Cartesian), [-2.03524796e-06 -2.17357564e-06 -4.99985486e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.525378539290074,0.6435803144930017,0.8650005775168188,0.17847828752611272,0.6709447403927342,0.5463445440675548,0.9067971601074025,0.14948294288981975,0.1155332145676704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.525378539290074,0.6435803144930017,0.8650005775168188,0.17847828752611272,0.6709447403927342,0.5463445440675548,0.9067971601074025,0.14948294288981975,0.1155332145676704 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003517408240992187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4677,0.64359738,0.86542848,0.82136156,0.17054855,0.45340121,0.40769157,0.14906189,0.11484398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.68060e-06 -5.57274e-07 -2.87538e+00] (Cartesian), [-2.09479225e-06 -2.23882335e-06 -9.99979606e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.467678211555588,0.6436091645738969,0.36544887637213486,0.17863850983348414,0.17056894447668292,0.5465988609268755,0.40771196338498505,0.8509381784610897,0.11486437320814868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.467678211555588,0.6436091645738969,0.36544887637213486,0.17863850983348414,0.17056894447668292,0.5465988609268755,0.40771196338498505,0.8509381784610897,0.11486437320814868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035165982661130905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4093,0.64370762,0.36590934,0.82118807,0.67010563,0.45312428,0.90876421,0.85137529,0.11405397 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.40928e+00 1.62392e-06 -1.41916e+00] (Cartesian), [-0.99998571 -0.99998528 -0.50000736] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.409343946515911,0.6436962637554627,0.8659019768579372,0.17881171663812373,0.6700982747976045,0.5468755059656082,0.9087568468744851,0.1486244925601197,0.11404661501476276 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.409343946515911,0.6436962637554627,0.8659019768579372,0.17881171663812373,0.6700982747976045,0.5468755059656082,0.9087568468744851,0.1486244925601197,0.11404661501476276 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035159644354120856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.3502,0.64383247,0.8664485,0.82099001,0.16958949,0.45281457,0.41003519,0.14816494,0.11311941 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.35018e+00 1.25257e-06 -2.80078e+00] (Cartesian), [-0.99998724 -0.9999869 -0.99997891] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.35023624732271,0.6438360868338727,0.36646959192363715,0.17900982809144675,0.16961058317236333,0.5471852649844379,0.41005628556920803,0.8518348931320822,0.11314050921159602 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.35023624732271,0.6438360868338727,0.36646959192363715,0.17900982809144675,0.16961058317236333,0.5471852649844379,0.41005628556920803,0.8518348931320822,0.11314050921159602 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 0.0034215821847949114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7062,0.68385971,0.39759363,0.82912504,0.67100463,0.44491549,0.92088521,0.83873735,0.090472544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70618e+00 -2.16282e-06 -9.95434e-06] (Cartesian), [-9.99990482e-01 -9.99990855e-01 -2.17055578e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.706242579225462,0.6838522193204608,0.39759146441242565,0.8291252268403253,0.6710024546600777,0.4449156743832733,0.9208830424810728,0.8387375364872468,0.09047037315977491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.91085541e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.706242579225462,0.6838522193204608,0.39759146441242565,0.8291252268403253,0.6710024546600777,0.4449156743832733,0.9208830424810728,0.8387375364872468,0.09047037315977491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034209879703922014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7107,0.68380348,0.89765488,0.82911178,0.17099187,0.44488089,0.42094508,0.16128041,0.090405018 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.04287e-06 -2.51868e-07 -4.58879e+00] (Cartesian), [-8.78815364e-07 -9.22154020e-07 -9.99991915e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7106859834401,0.6838089446046525,0.3976629623492616,0.17088824181453524,0.1709999517661862,0.5551191310624641,0.42095316811323347,0.8387196154377232,0.09041310241143452 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.61563948e-19 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7106859834401,0.6838089446046525,0.3976629623492616,0.17088824181453524,0.1709999517661862,0.5551191310624641,0.42095316811323347,0.8387196154377232,0.09041310241143452 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034203892861170665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7152,0.68376221,0.3977169,0.82909795,0.67097856,0.44484569,0.92100554,0.83870178,0.090337194 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.49209e-06 9.98475e-07 -2.67302e-06] (Cartesian), [-1.49937328e-06 -1.32768171e-06 -5.82155093e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715178906472512,0.6837635081072757,0.3977163156635233,0.8290978669321417,0.670977974665043,0.44484560762120756,0.9210049618534109,0.8387016906753788,0.09033661136771931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.93989181e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715178906472512,0.6837635081072757,0.3977163156635233,0.8290978669321417,0.670977974665043,0.44484560762120756,0.9210049618534109,0.8387016906753788,0.09033661136771931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034197857000800563 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7197,0.683721,0.89777974,0.82908352,0.17096467,0.44480986,0.42106657,0.16131607,0.090269101 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71969e+00 1.27613e-06 -9.64163e-06] (Cartesian), [-9.99995191e-01 -9.99994972e-01 -2.09857059e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.719723052002168,0.6837156230872852,0.39777764354298073,0.17091636542033922,0.17096257191546238,0.5551900260615459,0.4210644758351805,0.8386838190528427,0.09026700279071376 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.40034111e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.719723052002168,0.6837156230872852,0.39777764354298073,0.17091636542033922,0.17096257191546238,0.5551900260615459,0.4210644758351805,0.8386838190528427,0.09026700279071376 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034191772532219788 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7243,0.68366968,0.39784346,0.82906847,0.67095016,0.44477337,0.9211282,0.83866607,0.09020075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72429e+00 9.09658e-07 -2.29861e+00] (Cartesian), [-0.99999562 -0.99999546 -0.500004 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.724320009217931,0.6836651478873628,0.8978394603184319,0.17093145609390376,0.6709461623400905,0.555226554511179,0.9211241971659037,0.16133385598404656,0.09019675133702099 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.14160709e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.724320009217931,0.6836651478873628,0.8978394603184319,0.17093145609390376,0.6709461623400905,0.555226554511179,0.9211241971659037,0.16133385598404656,0.09019675133702099 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034185638571827717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.729,0.68360826,0.89790811,0.82905274,0.17093499,0.44473616,0.42119042,0.1613518,0.090132155 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27780e-05 1.44694e-06 -2.30000e+00] (Cartesian), [-2.02310130e-06 -1.77480446e-06 -4.99999451e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.728971604505082,0.6836118979303673,0.8979086540951708,0.8290526150771504,0.1709355354671669,0.44473603969026315,0.42119096606956474,0.16135167558394906,0.0901327036463484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.728971604505082,0.6836118979303673,0.8979086540951708,0.8290526150771504,0.1709355354671669,0.44473603969026315,0.42119096606956474,0.16135167558394906,0.0901327036463484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003417945016081557 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7337,0.68354694,0.89797373,0.82903632,0.17091913,0.44469822,0.42125327,0.16136964,0.090063285 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.87978e-06 3.43960e-07 -2.30138e+00] (Cartesian), [-1.34820282e-06 -1.28922009e-06 -4.99990754e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.733679289938326,0.6835557385087296,0.897982978166517,0.8290362877621438,0.17092837746453338,0.4446981893317074,0.42126251304735973,0.16136961438057842,0.09007253187585018 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.16071299e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.733679289938326,0.6835557385087296,0.897982978166517,0.8290362877621438,0.17092837746453338,0.4446981893317074,0.42126251304735973,0.16136961438057842,0.09007253187585018 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003417321917311614 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7384,0.68350053,0.39804038,0.17098085,0.17090248,0.55534052,0.42131672,0.83861255,0.089994273 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73838e+00 2.37647e-06 -4.60570e+00] (Cartesian), [-0.99999049 -0.99999008 -0.99999931] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.738445453499416,0.6834963959634527,0.39804107577497794,0.17098064244885175,0.17090316759402246,0.5553403176379382,0.42131740689314934,0.8386123476606638,0.08999496338832591 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.51606282e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.738445453499416,0.6834963959634527,0.39804107577497794,0.17098064244885175,0.17090316759402246,0.5553403176379382,0.42131740689314934,0.8386123476606638,0.08999496338832591 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003416694048216508 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7433,0.68343393,0.89810815,0.82900121,0.17088499,0.4446199,0.4213808,0.16140519,0.089925085 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26009e-05 -1.35414e-06 -9.85094e-06] (Cartesian), [-1.75272285e-06 -1.98460230e-06 -2.13752209e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.743271997922124,0.6834336905559761,0.3981060155494238,0.17099890369442805,0.17088285527235358,0.5553802171938941,0.4213786602829348,0.838594930764227,0.08992294781225674 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.743271997922124,0.6834336905559761,0.3981060155494238,0.17099890369442805,0.17088285527235358,0.5553802171938941,0.4213786602829348,0.838594930764227,0.08992294781225674 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034160615656446554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7482,0.68336742,0.89817712,0.82898244,0.1708666,0.44457942,0.42144553,0.16142283,0.089855761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74387e-05 1.88037e-06 -2.30576e+00] (Cartesian), [-2.74509328e-06 -2.42333686e-06 -5.00005081e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7481612472648065,0.683367360215886,0.8981720370474322,0.8289822819015555,0.17086152016428424,0.44457926012508847,0.42144044427382044,0.1614226693776176,0.0898506800419332 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.19081891e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7481612472648065,0.683367360215886,0.8981720370474322,0.8289822819015555,0.17086152016428424,0.44457926012508847,0.42144044427382044,0.1614226693776176,0.0898506800419332 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034154247028897345 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7531,0.683301,0.89824737,0.17103719,0.67084722,0.55546201,0.92151092,0.83855966,0.58978633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75309e+00 6.53303e-07 -2.30721e+00] (Cartesian), [-0.99999631 -0.9999962 -0.50000383] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.753115272279083,0.6832971807181758,0.8982435346630542,0.17103713896979642,0.6708433885227023,0.5554619550089565,0.9215070896665627,0.838559601888187,0.5897824940561405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.77661215e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.753115272279083,0.6832971807181758,0.8982435346630542,0.17103713896979642,0.6708433885227023,0.5554619550089565,0.9215070896665627,0.838559601888187,0.5897824940561405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034147834696380375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7581,0.68322457,0.89831901,0.82894224,0.17082677,0.44449554,0.42157701,0.16145768,0.089716815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75808e+00 1.95734e-06 -4.61729e+00] (Cartesian), [-0.99999177 -0.99999143 -0.99999494] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.758136772764168,0.683222835352512,0.3983240671070356,0.17105758791678932,0.17083183026488458,0.555504297732839,0.4215820676694315,0.8385421490915973,0.08972187619595262 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.758136772764168,0.683222835352512,0.3983240671070356,0.17105758791678932,0.17083183026488458,0.555504297732839,0.4215820676694315,0.8385421490915973,0.08972187619595262 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034141380340456185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7632,0.68315295,0.39839215,0.8289207,0.67080514,0.44445198,0.92164379,0.83852518,0.089647276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76319e+00 1.45500e-06 -2.31017e+00] (Cartesian), [-0.9999944 -0.99999415 -0.50000877] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.763228732350275,0.6831439682885169,0.8983833763460254,0.17107917512057852,0.6707963690011218,0.5555478934972434,0.921635015274539,0.16147469093178157,0.08963850064047563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.15781185e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.763228732350275,0.6831439682885169,0.8983833763460254,0.17107917512057852,0.6707963690011218,0.5555478934972434,0.921635015274539,0.16147469093178157,0.08963850064047563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034134887381214087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7684,0.68305656,0.39846694,0.82889812,0.67078223,0.44440725,0.9217113,0.83850832,0.089577755 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.52628e-06 -8.69617e-08 -2.31159e+00] (Cartesian), [-3.65828676e-07 -3.80664503e-07 -4.99995585e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7683940608617394,0.6830602327683116,0.8984713533853919,0.17110188925825084,0.670786641483502,0.5555927575697513,0.9217157140500758,0.1614916831199364,0.08958217016584324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -1.8908766e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7683940608617394,0.6830602327683116,0.8984713533853919,0.17110188925825084,0.670786641483502,0.5555927575697513,0.9217157140500758,0.1614916831199364,0.08958217016584324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034128358892203726 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7736,0.68297508,0.39854351,0.82887442,0.67075788,0.44436124,0.92177956,0.83849179,0.089508316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77358e+00 1.84770e-06 -2.31310e+00] (Cartesian), [-0.99999186 -0.99999154 -0.50000017] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.773636235313771,0.6829711965692274,0.89854334319946,0.1711254209983485,0.6707577162054343,0.5556386013027611,0.9217793885157555,0.161508052911421,0.08950814753388059 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.99423707e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.773636235313771,0.6829711965692274,0.89854334319946,0.1711254209983485,0.6707577162054343,0.5556386013027611,0.9217793885157555,0.161508052911421,0.08950814753388059 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034121799358021354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.779,0.68287358,0.89862209,0.82884953,0.17073195,0.44431385,0.42184858,0.16152436,0.089439029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.83741e-05 2.06407e-06 -2.31460e+00] (Cartesian), [-2.88625302e-06 -2.53466767e-06 -5.00000979e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.77895916858885,0.6828763566782455,0.8986211139187779,0.8288493531948935,0.17073097153583872,0.44431367153705287,0.42184760464294735,0.16152418785343745,0.0894380505787824 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.81658796e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.77895916858885,0.6828763566782455,0.8986211139187779,0.8288493531948935,0.17073097153583872,0.44431367153705287,0.42184760464294735,0.16152418785343745,0.0894380505787824 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034115213574510473 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7844,0.68277224,0.3987028,0.82882337,0.67070426,0.44426495,0.92191844,0.83845998,0.089369958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50948e-05 1.67900e-06 -1.22321e-06] (Cartesian), [-2.36782185e-06 -2.08205571e-06 -2.64066899e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.78436645605097,0.6827752330679895,0.3987025378717264,0.8288232269309109,0.6707039955140466,0.4442648072477041,0.9219181781114221,0.8384598377707579,0.08936969381861726 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.01770687e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.78436645605097,0.6827752330679895,0.3987025378717264,0.8288232269309109,0.6707039955140466,0.4442648072477041,0.9219181781114221,0.8384598377707579,0.08936969381861726 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003410860704259817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7899,0.68266101,0.39878585,0.82879584,0.67067461,0.44421441,0.92198917,0.83844491,0.089301199 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.67463e-05 1.76394e-06 -4.63519e+00] (Cartesian), [-2.61635791e-06 -2.31637800e-06 -9.99994281e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789862786013793,0.6826671841160052,0.39879156667474325,0.8287956939276063,0.6706803289061993,0.44421425956940025,0.9219948875196478,0.8384447644540771,0.08930691820541403 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.68318252e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789862786013793,0.6826671841160052,0.39879156667474325,0.8287956939276063,0.6706803289061993,0.44421425956940025,0.9219948875196478,0.8384447644540771,0.08930691820541403 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003410198680537436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7955,0.68253992,0.39887167,0.82876685,0.67064275,0.44416207,0.92206077,0.83843052,0.089232856 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.08665e-05 2.32322e-06 -4.63818e+00] (Cartesian), [-3.26803962e-06 -2.87327225e-06 -9.99985574e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7954536300851185,0.6825514769059845,0.3988861007883906,0.8287666520723483,0.6706571728859363,0.44416187408777635,0.9220751922333164,0.8384303273562153,0.08924728165523144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.32570456e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7954536300851185,0.6825514769059845,0.3988861007883906,0.8287666520723483,0.6706571728859363,0.44416187408777635,0.9220751922333164,0.8384303273562153,0.08924728165523144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003409536422260518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8011,0.68243372,0.89896042,0.17126372,0.6706084,0.55589224,0.92213334,0.83841699,0.58916505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80108e+00 2.27563e-06 -2.32066e+00] (Cartesian), [-0.99999078 -0.99999039 -0.50000355] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8011440375882,0.6824273940656693,0.8989568632860854,0.17126352326609656,0.6706048457427227,0.5558920505381156,0.9221297851357557,0.8384167954690238,0.5891614922922515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8011440375882,0.6824273940656693,0.8989568632860854,0.17126352326609656,0.6706048457427227,0.5558920505381156,0.9221297851357557,0.8384167954690238,0.5891614922922515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034088751574878336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8069,0.68229297,0.39905252,0.82870402,0.67057123,0.44405126,0.92220694,0.83840446,0.089097918 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80688e+00 2.09949e-06 -2.32213e+00] (Cartesian), [-0.99999132 -0.99999096 -0.49999197] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.806940330323313,0.682294011948162,0.8990605548814492,0.17129579792268365,0.670579264327035,0.555948562737386,0.9222149724672597,0.1615953611823634,0.0891059525511162 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.77144931e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.806940330323313,0.682294011948162,0.8990605548814492,0.17129579792268365,0.670579264327035,0.555948562737386,0.9222149724672597,0.1615953611823634,0.0891059525511162 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003408215923089853 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8129,0.6821471,0.89914838,0.8286699,0.17053085,0.44399232,0.42228166,0.16160688,0.08903163 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22372e-05 2.54852e-06 -2.32371e+00] (Cartesian), [-3.47998072e-06 -3.04803563e-06 -5.00003536e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8128505839621,0.6821501620668562,0.8991448471165215,0.8286696800176109,0.17052731032889712,0.44399210425703545,0.42227811916126745,0.16160666042754615,0.08902809377157395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.48304166e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8128505839621,0.6821501620668562,0.8991448471165215,0.8286696800176109,0.17052731032889712,0.44399210425703545,0.42227811916126745,0.16160666042754615,0.08902809377157395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034075602488166964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8189,0.68198683,0.39924857,0.82863373,0.67048677,0.44393065,0.92235759,0.83838321,0.088966374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94593e-06 -2.69194e-07 -2.32518e+00] (Cartesian), [-9.95839051e-07 -1.04142400e-06 -4.99991252e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.818883800815498,0.6819945169983621,0.89925731963279,0.17136629537920287,0.6704955222469708,0.556069376381088,0.922366335916253,0.1616168132938677,0.08897512227992799 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.818883800815498,0.6819945169983621,0.89925731963279,0.17136629537920287,0.6704955222469708,0.556069376381088,0.922366335916253,0.1616168132938677,0.08897512227992799 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034069098784301442 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8251,0.68182151,0.39935353,0.82859531,0.67043848,0.44386589,0.92243491,0.83837498,0.088902361 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.24595e-05 2.53345e-06 -2.87964e-06] (Cartesian), [-3.50505677e-06 -3.07643339e-06 -6.18812462e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.82505009005453,0.6818256002669381,0.3993529086581198,0.828595093087915,0.6704378591154949,0.44386567632166807,0.9224342936001411,0.8383747622644034,0.08890174198112244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.77574278e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.82505009005453,0.6818256002669381,0.3993529086581198,0.828595093087915,0.6704378591154949,0.44386567632166807,0.9224342936001411,0.8383747622644034,0.08890174198112244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003406266896521718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8314,0.68163188,0.39946408,0.82855439,0.67038526,0.44379763,0.92251377,0.83836874,0.088839869 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.67933e-05 1.83884e-06 -4.65648e+00] (Cartesian), [-2.61367396e-06 -2.30285610e-06 -9.99987148e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.831362681490377,0.6816414325295369,0.39947693024401665,0.8285542348801629,0.6703981099721714,0.4437974746411093,0.9225266255719213,0.8383685810952772,0.08885272025120816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.831362681490377,0.6816414325295369,0.39947693024401665,0.8285542348801629,0.6703981099721714,0.4437974746411093,0.9225266255719213,0.8383685810952772,0.08885272025120816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00340563433957632 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8378,0.68144725,0.89958108,0.82851068,0.17032629,0.44372536,0.4225944,0.1616351,0.088779216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83778e+00 1.73522e-06 -1.23449e-05] (Cartesian), [-9.99991965e-01 -9.99991672e-01 -2.64936241e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.837835944090705,0.6814398526778971,0.39957842841226165,0.1714891751662659,0.17032363716870158,0.5562744948553106,0.42259174951057643,0.8383647500655171,0.08877656626626451 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.35878771e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.837835944090705,0.6814398526778971,0.39957842841226165,0.1714891751662659,0.17032363716870158,0.5562744948553106,0.42259174951057643,0.8383647500655171,0.08877656626626451 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034050156390518574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8445,0.6812185,0.39970555,0.82846376,0.67026055,0.44364845,0.92267704,0.8383639,0.088720809 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.56428e-06 6.93404e-07 -5.31229e-06] (Cartesian), [-8.71448281e-07 -7.54467433e-07 -1.13934343e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.844487634933122,0.6812181013403468,0.39970441538565105,0.8284636979752997,0.6702594149200081,0.4436483872145353,0.9226759056182723,0.8383638396661769,0.08871967014607485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.67230635e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.844487634933122,0.6812181013403468,0.39970441538565105,0.8284636979752997,0.6702594149200081,0.4436483872145353,0.9226759056182723,0.8383638396661769,0.08871967014607485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003404413565632952 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8513,0.68098025,0.89983867,0.8284133,0.17018684,0.44356616,0.42276223,0.16163369,0.088664968 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85128e+00 1.96758e-06 -1.06307e-05] (Cartesian), [-9.99991260e-01 -9.99990928e-01 -2.27853894e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.851341016693865,0.6809728895805077,0.39983638805750443,0.17158653634401994,0.17018455709260127,0.5564336699793917,0.4227599563776503,0.8383661460976233,0.08866268900511098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.35206723e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.851341016693865,0.6809728895805077,0.39983638805750443,0.17158653634401994,0.17018455709260127,0.5564336699793917,0.4227599563776503,0.8383661460976233,0.08866268900511098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034038328985734807 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8584,0.68069812,0.8999819,0.82835874,0.17010361,0.44347759,0.42285048,0.16162722,0.088612203 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85839e+00 1.05128e-06 -4.66849e+00] (Cartesian), [-0.9999953 -0.99999512 -0.99999145] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.858422862350332,0.6807002174695341,0.3999904581898388,0.17164117451950792,0.17011216526397943,0.5565223238788637,0.42285903184077456,0.8383726933031487,0.08862075661950009 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.858422862350332,0.6807002174695341,0.3999904581898388,0.17164117451950792,0.17011216526397943,0.5565223238788637,0.42285903184077456,0.8383726933031487,0.08862075661950009 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034030543173306296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8652,0.68051914,0.90008429,0.82831486,0.17005455,0.44340861,0.42294258,0.16164389,0.088535042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20451e-05 2.38945e-06 -2.33595e+00] (Cartesian), [-3.41210988e-06 -3.01021061e-06 -5.00000207e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.865151010788888,0.6805237150746596,0.9000840796817569,0.8283146596018178,0.17005434054972457,0.44340840461553926,0.4229423696648045,0.16164368545037286,0.08853483514849847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.63381577e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.865151010788888,0.6805237150746596,0.9000840796817569,0.8283146596018178,0.17005434054972457,0.44340840461553926,0.4229423696648045,0.16164368545037286,0.08853483514849847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034022529219917544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872,0.68034051,0.90018621,0.82826995,0.17000578,0.44333902,0.42303664,0.16166207,0.088455768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19493e-05 1.18932e-06 -2.33764e+00] (Cartesian), [-1.83876645e-06 -1.63892452e-06 -4.99995500e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.871973445951059,0.6803463535481431,0.900190709672575,0.8282698547375443,0.1700102777507042,0.4433389201061909,0.42304114416799643,0.16166196842204944,0.08846026767359061 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.67740811e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.871973445951059,0.6803463535481431,0.900190709672575,0.8282698547375443,0.1700102777507042,0.4433389201061909,0.42304114416799643,0.16166196842204944,0.08846026767359061 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003401433552017173 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8789,0.68016689,0.40028905,0.82822356,0.66995612,0.4432681,0.92313275,0.83831892,0.088375041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87890e+00 5.78061e-07 -2.33940e+00] (Cartesian), [-0.99999852 -0.99999843 -0.50000089] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8789104877694545,0.6801646443224894,0.9002881598384251,0.17177638873978923,0.6699552302830079,0.5567318522435274,0.9231318672583535,0.16168103574511056,0.08837415473294374 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.14621757e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8789104877694545,0.6801646443224894,0.9002881598384251,0.17177638873978923,0.6699552302830079,0.5567318522435274,0.9231318672583535,0.16168103574511056,0.08837415473294374 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034005955181903016 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.886,0.67997386,0.40039281,0.17182438,0.16990553,0.55680421,0.42323099,0.83829902,0.088292805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.51389e-05 1.75560e-06 -2.34115e+00] (Cartesian), [-2.34571232e-06 -2.05131758e-06 -4.99999093e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.885966357958201,0.6799784161404709,0.9003937183039774,0.8281754680311495,0.16990643432119112,0.4431956381018505,0.4232318992936559,0.16170082997086901,0.08829371198916736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.885966357958201,0.6799784161404709,0.9003937183039774,0.8281754680311495,0.16990643432119112,0.4431956381018505,0.4232318992936559,0.16170082997086901,0.08829371198916736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003399737712762487 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8931,0.67979574,0.40049755,0.82812601,0.66985397,0.44312201,0.92333145,0.83827819,0.088208988 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89308e+00 2.32505e-06 -2.34296e+00] (Cartesian), [-0.99999055 -0.99999016 -0.5000049 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.893146490644612,0.6797873938012275,0.9004926496240069,0.17187379273819217,0.6698490703490172,0.5568777998668889,0.9233265542674252,0.1617216190992087,0.08820408919003664 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.893146490644612,0.6797873938012275,0.9004926496240069,0.17187379273819217,0.6698490703490172,0.5568777998668889,0.9233265542674252,0.1617216190992087,0.08820408919003664 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00339885900633538 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9005,0.67958844,0.90060331,0.82807468,0.16980141,0.4430467,0.42343424,0.16174364,0.088123506 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.98583e-05 2.19778e-06 -2.34475e+00] (Cartesian), [-3.06170915e-06 -2.69393957e-06 -5.00001049e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.900455870368806,0.6795913556789408,0.9006022568695431,0.8280744939442778,0.1698003639584793,0.44304651214465857,0.42343319017199166,0.1617434553642101,0.0881224565987846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.48164517e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.900455870368806,0.6795913556789408,0.9006022568695431,0.8280744939442778,0.1698003639584793,0.44304651214465857,0.42343319017199166,0.1617434553642101,0.0881224565987846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033979581174933297 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9079,0.67939605,0.90071012,0.8280215,0.16974782,0.44296978,0.42353945,0.16176653,0.088036286 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90790e+00 7.23334e-08 -2.34662e+00] (Cartesian), [-0.99999992 -0.9999999 -0.50000868] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.907900617619827,0.6793899831626493,0.9007014307627457,0.828021489679098,0.1697391379532136,0.4429697699873449,0.42353076245378407,0.1617665229733919,0.08802760121253694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.14619415e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.907900617619827,0.6793899831626493,0.9007014307627457,0.828021489679098,0.1697391379532136,0.4429697699873449,0.42353076245378407,0.1617665229733919,0.08802760121253694 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003397033946438905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9155,0.67918444,0.40081803,0.82796637,0.66969315,0.44289117,0.9236472,0.83820946,0.087947236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.03711e-06 6.02395e-07 -8.94329e-06] (Cartesian), [-9.23276018e-07 -8.22692231e-07 -1.90409119e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.915486584203733,0.6791830328106022,0.40081612428472657,0.8279663216890669,0.6696912452345338,0.44289111852677376,0.9236452942968674,0.8382094074150545,0.08794533236076418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.56601846e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.915486584203733,0.6791830328106022,0.40081612428472657,0.8279663216890669,0.6696912452345338,0.44289111852677376,0.9236452942968674,0.8382094074150545,0.08794533236076418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003396085063594553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9232,0.67897793,0.90092711,0.17209083,0.66963734,0.55718922,0.92375761,0.83818423,0.58785627 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.92319e+00 -3.73591e-07 -1.89394e-05] (Cartesian), [-9.99995525e-01 -9.99995587e-01 -4.02909368e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.923220766367163,0.6789701336289645,0.40092307690706486,0.8279092031309746,0.66963331197862,0.44281080977923615,0.92375358333127,0.161815799654922,0.5878522423665291 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.09820973e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.923220766367163,0.6789701336289645,0.40092307690706486,0.8279092031309746,0.66963331197862,0.44281080977923615,0.92375358333127,0.161815799654922,0.5878522423665291 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003395109863216914 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9311,0.67875229,0.4010374,0.82784978,0.66958036,0.44272851,0.92387083,0.83815772,0.087763272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.93110e+00 3.94638e-07 -2.35225e+00] (Cartesian), [-0.99999859 -0.99999853 -0.50000025] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.931109973750772,0.6787509696499829,0.9010371443252538,0.17215019072864912,0.6695801040803373,0.5572714522355485,0.9238705785343024,0.16184224503430159,0.08776301811892484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 2.4150835e-16 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.931109973750772,0.6787509696499829,0.9010371443252538,0.17215019072864912,0.6695801040803373,0.5572714522355485,0.9238705785343024,0.16184224503430159,0.08776301811892484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033941066230294753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9392,0.67852202,0.90114898,0.82778803,0.16952214,0.44264427,0.42398699,0.16187017,0.087668135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69151e-05 1.75680e-06 -2.35420e+00] (Cartesian), [-2.58379728e-06 -2.29145970e-06 -5.00000431e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.939162410830763,0.678525110105014,0.9011485488983029,0.8277878860099944,0.1695217121844239,0.44264412195554464,0.42398655722815426,0.1618700285526646,0.08766770368799248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.79109804e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.939162410830763,0.678525110105014,0.9011485488983029,0.8277878860099944,0.1695217121844239,0.44264412195554464,0.42398655722815426,0.1618700285526646,0.08766770368799248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033930737132716712 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9474,0.67829692,0.40126192,0.8277238,0.66946264,0.44255793,0.92410624,0.83810045,0.087570739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.94283e-06 -2.22542e-07 -2.35622e+00] (Cartesian), [-8.36911211e-07 -8.73899131e-07 -5.00008724e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.947386106567234,0.6782921959887287,0.9012531941529001,0.1722762222740701,0.6694539173262741,0.5574420869811941,0.9240975167540302,0.1618995682910723,0.08756201476402992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.06082361e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.947386106567234,0.6782921959887287,0.9012531941529001,0.1722762222740701,0.6694539173262741,0.5574420869811941,0.9240975167540302,0.1618995682910723,0.08756201476402992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033920089882665855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9558,0.67805285,0.90137629,0.82765688,0.16940179,0.44246937,0.42422874,0.16193053,0.087470958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.16855e-06 3.86806e-07 -2.35821e+00] (Cartesian), [-6.31398027e-07 -5.67186047e-07 -5.00003625e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.955790736546963,0.6780517104076154,0.9013726696997624,0.8276568502571929,0.16939816765930127,0.4424693425871729,0.42422511948871255,0.16193049524710293,0.08746733322550249 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.955790736546963,0.6780517104076154,0.9013726696997624,0.8276568502571929,0.16939816765930127,0.4424693425871729,0.42422511948871255,0.16193049524710293,0.08746733322550249 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00339091019080156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9644,0.67780426,0.90149223,0.82758712,0.16933955,0.44237846,0.42435467,0.1619632,0.087368625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.40150e-06 7.03659e-07 -2.36026e+00] (Cartesian), [-9.77510140e-07 -8.60842934e-07 -5.00003899e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.96438577445011,0.6778032319628626,0.9014883285667461,0.8275870606745259,0.16933565212333557,0.44237840650674504,0.42435077472136173,0.16196314482425325,0.08736472615808433 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.65772072e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.96438577445011,0.6778032319628626,0.9014883285667461,0.8275870606745259,0.16933565212333557,0.44237840650674504,0.42435077472136173,0.16196314482425325,0.08736472615808433 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033897753653758618 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9732,0.6775512,0.90160961,0.82751427,0.1692758,0.44228505,0.42448426,0.16199783,0.087263659 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.50790e-06 -3.50670e-07 -2.25163e-05] (Cartesian), [-1.04764795e-06 -1.10571595e-06 -4.76570482e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.973182748693379,0.6775460842089246,0.40160484414203546,0.17248575781425846,0.16927103607820082,0.5577149801156627,0.42447949683094555,0.838002201320638,0.08725889365178108 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.973182748693379,0.6775460842089246,0.40160484414203546,0.17248575781425846,0.16927103607820082,0.5577149801156627,0.42447949683094555,0.838002201320638,0.08725889365178108 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003388600562455552 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9822,0.67727937,0.90172909,0.1725619,0.66921047,0.55781103,0.92461772,0.83796566,0.58715571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82366e-06 3.22998e-07 -1.16602e-06] (Cartesian), [-4.31117082e-07 -3.77700351e-07 -2.46573324e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.982193725193543,0.6772796330894312,0.40172884142043586,0.8274380722666146,0.6692102250096519,0.44218894024052224,0.9246174731818944,0.1620343153873666,0.5871554597149231 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.26266769e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.982193725193543,0.6772796330894312,0.40172884142043586,0.8274380722666146,0.6692102250096519,0.44218894024052224,0.9246174731818944,0.1620343153873666,0.5871554597149231 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003387383936688329 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9914,0.67700318,0.4018503,0.82735837,0.66914352,0.44209003,0.92475524,0.83792691,0.087044737 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.99139e+00 1.43027e-06 -2.36659e+00] (Cartesian), [-0.99999417 -0.99999394 -0.49999552] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.991431573257134,0.6770033249245406,0.9018547857840096,0.17264151460844204,0.6691479994046199,0.5579098473087951,0.9247597185117842,0.16207297560187353,0.08704921779574581 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.991431573257134,0.6770033249245406,0.9018547857840096,0.17264151460844204,0.6691479994046199,0.5579098473087951,0.9247597185117842,0.16207297560187353,0.08704921779574581 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003386121567544103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0009,0.67671299,0.90197358,0.82727476,0.16907483,0.44198805,0.42489708,0.16211423,0.086930482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.00089e+00 -2.29770e-07 -2.36879e+00] (Cartesian), [-0.9999969 -0.99999694 -0.49999463] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.000911552343525,0.6767162931467507,0.9019789566780898,0.827274778749631,0.16908020806777868,0.4419880658375972,0.4249024563211865,0.1621142524533604,0.08693585500171874 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.15289702e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.000911552343525,0.6767162931467507,0.9019789566780898,0.827274778749631,0.16908020806777868,0.4419880658375972,0.4249024563211865,0.1621142524533604,0.08693585500171874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033848098791463576 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0106,0.67641857,0.90209911,0.82718695,0.16900431,0.44188278,0.42504355,0.16215797,0.0868127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.01058e+00 2.32970e-06 -4.74209e+00] (Cartesian), [-0.99999023 -0.99998985 -0.99999204] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.010649844726024,0.6764177145758757,0.4021070676397933,0.17281285885985315,0.1690122691576792,0.5581170286226508,0.4250515075466277,0.837841836602002,0.08682065986232734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.010649844726024,0.6764177145758757,0.4021070676397933,0.17281285885985315,0.1690122691576792,0.5581170286226508,0.4250515075466277,0.837841836602002,0.08682065986232734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003383444453617404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0207,0.67610067,0.40222709,0.82709455,0.66893184,0.44177398,0.92519493,0.83779544,0.086691123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58586e-05 1.60550e-06 -4.74669e+00] (Cartesian), [-2.39087557e-06 -2.12681629e-06 -9.99994148e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.020664758628314,0.6761065996778449,0.4022329437579373,0.827094419958428,0.6689376933706144,0.441773846443639,0.9252007838413001,0.8377953040069033,0.08669697490827577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.020664758628314,0.6761065996778449,0.4022329437579373,0.827094419958428,0.6689376933706144,0.441773846443639,0.9252007838413001,0.8377953040069033,0.08669697490827577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033820203193892354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.031,0.67577869,0.90235781,0.82699713,0.16885731,0.44166135,0.42535158,0.1622543,0.086565441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02185e-05 1.07964e-06 -2.37570e+00] (Cartesian), [-1.54200903e-06 -1.36469927e-06 -4.99999298e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.030977292114284,0.675781825982704,0.9023585072054741,0.8269970406138838,0.16885801040387305,0.4416612650168379,0.4253522786469013,0.16225421012700159,0.08656614284978614 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.030977292114284,0.675781825982704,0.9023585072054741,0.8269970406138838,0.16885801040387305,0.4416612650168379,0.4253522786469013,0.16225421012700159,0.08656614284978614 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003380532144627803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0416,0.67544308,0.40249153,0.82689419,0.66878058,0.44154459,0.92551385,0.8376925,0.086435327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.04160e+00 4.29541e-07 -2.37810e+00] (Cartesian), [-0.99999853 -0.99999846 -0.49999992] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.041610606208812,0.675442166528195,0.9024916105099257,0.17310577742642522,0.6687806524764055,0.5584553797335348,0.9255139214233488,0.1623074665200802,0.08643540315535714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.041610606208812,0.675442166528195,0.9024916105099257,0.17310577742642522,0.6687806524764055,0.5584553797335348,0.9255139214233488,0.1623074665200802,0.08643540315535714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033789734985668644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0526,0.67508437,0.90262867,0.17321488,0.66870153,0.55857669,0.92568208,0.83763543,0.58630042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.0155e-06 3.5243e-07 -4.7611e+00] (Cartesian), [-5.98216387e-07 -5.40514033e-07 -9.99998583e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.052591076676722,0.6750861768469674,0.40263008601861316,0.8267850936682347,0.6687029487542246,0.44142328182287544,0.9256835016826086,0.16236454464412248,0.5863018380793574 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.48245222e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.052591076676722,0.6750861768469674,0.40263008601861316,0.8267850936682347,0.6687029487542246,0.44142328182287544,0.9256835016826086,0.16236454464412248,0.5863018380793574 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033773362486391634 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0639,0.67471227,0.90276963,0.17333065,0.66861996,0.55870291,0.92585694,0.83757412,0.58616015 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.06388e+00 2.22357e-06 -2.38303e+00] (Cartesian), [-0.99999037 -0.99999001 -0.49999239] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.063949314022911,0.6747121630673296,0.9027772406688559,0.17333047048554484,0.66862756663624,0.5587027268925921,0.9258645522590281,0.8375739397515273,0.5861677545026036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.063949314022911,0.6747121630673296,0.9027772406688559,0.17333047048554484,0.66862756663624,0.5587027268925921,0.9258645522590281,0.8375739397515273,0.5861677545026036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033756125307411035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0757,0.67432198,0.90291501,0.82654597,0.16853573,0.44116545,0.42603874,0.16249201,0.086014123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.07569e+00 1.03457e-06 -6.10977e-06] (Cartesian), [-9.99995780e-01 -9.99995611e-01 -1.28052867e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.075720455898784,0.6743182111353117,0.4029137280288726,0.17345394174716616,0.1685344472647674,0.5588344665184328,0.42603745914547897,0.8375079030233888,0.08601284277557442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.075720455898784,0.6743182111353117,0.4029137280288726,0.17345394174716616,0.1685344472647674,0.5588344665184328,0.42603745914547897,0.8375079030233888,0.08601284277557442 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003373791800193396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0879,0.67390906,0.90306547,0.82641409,0.16844864,0.44102781,0.42622809,0.16256356,0.085861711 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08788e+00 2.07861e-06 -9.13721e-06] (Cartesian), [-9.99990950e-01 -9.99990612e-01 -1.91291854e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.087945343876163,0.6739020376259129,0.4030635581551123,0.17358574051911657,0.1684467254023987,0.5589720195023654,0.4262261747169236,0.8374362714234008,0.08585979772484809 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.087945343876163,0.6739020376259129,0.4030635581551123,0.17358574051911657,0.1684467254023987,0.5589720195023654,0.4262261747169236,0.8374362714234008,0.08585979772484809 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00337186136018258 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1007,0.67345473,0.40322191,0.17372743,0.1683585,0.55911649,0.42642562,0.83735876,0.085702175 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25036e-05 1.32009e-06 -2.39099e+00] (Cartesian), [-1.86823922e-06 -1.65356819e-06 -4.99995276e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.100672214254098,0.673460911211006,0.9032266315216075,0.8262724604005848,0.16836322090645917,0.44088339793990217,0.4264303429074878,0.16264113245878026,0.08570689897153327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.100672214254098,0.673460911211006,0.9032266315216075,0.8262724604005848,0.16836322090645917,0.44088339793990217,0.4264303429074878,0.16264113245878026,0.08570689897153327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003369806889177514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.114,0.67298285,0.40338542,0.82612002,0.66826505,0.44073173,0.92663204,0.83727406,0.085534698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.87148e-05 1.98761e-06 -4.78758e+00] (Cartesian), [-2.79202464e-06 -2.46940618e-06 -9.99988627e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.113958411508033,0.6729916275684287,0.403396791889131,0.8261198543854403,0.6682764266873473,0.4407315679232695,0.9266434084368493,0.8372738966982207,0.08554607123741542 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 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, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.113958411508033,0.6729916275684287,0.403396791889131,0.8261198543854403,0.6682764266873473,0.4407315679232695,0.9266434084368493,0.8372738966982207,0.08554607123741542 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003367611358442035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1279,0.67248418,0.40355756,0.82595472,0.66816798,0.44057151,0.92684812,0.83718124,0.085358313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19754e-05 1.08891e-06 -4.79339e+00] (Cartesian), [-1.76828092e-06 -1.59187978e-06 -9.99992591e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.127873388052198,0.6724902724148496,0.40356496603076986,0.8259546361500681,0.6681753886506587,0.44057141889943013,0.9268555252350248,0.8371811549581547,0.08536572243872165 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.127873388052198,0.6724902724148496,0.40356496603076986,0.8259546361500681,0.6681753886506587,0.44057141889943013,0.9268555252350248,0.8371811549581547,0.08536572243872165 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033652525070376055 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1425,0.6719496,0.40374034,0.82577449,0.668067,0.44040165,0.92707468,0.83707897,0.085171803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14250e+00 -9.68986e-09 -4.79939e+00] (Cartesian), [-0.99999962 -0.99999962 -0.99999401] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.142502694996712,0.6719519687411997,0.40374633159133033,0.8257744945703339,0.6680729892935731,0.4404016516934196,0.9270806666267697,0.8370789742758985,0.08517779323187424 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.142502694996712,0.6719519687411997,0.40374633159133033,0.8257744945703339,0.6680729892935731,0.4404016516934196,0.9270806666267697,0.8370789742758985,0.08517779323187424 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003362703253012858 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.158,0.67136072,0.90393623,0.82557662,0.1679617,0.44022066,0.42731281,0.16303451,0.084973671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10451e-05 2.02459e-06 -2.40278e+00] (Cartesian), [-3.10340077e-06 -2.77679970e-06 -4.99991691e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.157953233061128,0.6713706703795631,0.9039445368231782,0.8255764586025011,0.16797001034118875,0.44022049929885776,0.42732112151835633,0.1630343428687727,0.08498197966473242 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.157953233061128,0.6713706703795631,0.9039445368231782,0.8255764586025011,0.16797001034118875,0.44022049929885776,0.42732112151835633,0.1630343428687727,0.08498197966473242 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003359928134172824 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1744,0.67073205,0.90414938,0.17464267,0.66785169,0.55997337,0.9275634,0.83683858,0.58476204 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.68175e-05 1.72041e-06 -4.81209e+00] (Cartesian), [-2.48255909e-06 -2.20566225e-06 -9.99993581e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.174362627707242,0.6707384528769875,0.4041558025256309,0.8253571883723859,0.6678581081475228,0.4400264913898154,0.9275698228306752,0.16316127843255288,0.58476845866688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.174362627707242,0.6707384528769875,0.4041558025256309,0.8253571883723859,0.6678581081475228,0.4400264913898154,0.9275698228306752,0.16316127843255288,0.58476845866688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003356881089427221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1919,0.67004547,0.90438534,0.1748884,0.66773645,0.56018296,0.92782752,0.83669521,0.58453451 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.19189e+00 5.66058e-07 -2.40945e+00] (Cartesian), [-0.999997 -0.99999691 -0.49999957] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.191911924360748,0.6700449302941641,0.9043857705004759,0.17488835265507155,0.6677368763250986,0.5601829183022375,0.927827944993137,0.8366951691088381,0.5845349418135335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.191911924360748,0.6700449302941641,0.9043857705004759,0.17488835265507155,0.6677368763250986,0.5601829183022375,0.927827944993137,0.8366951691088381,0.5845349418135335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003353498999656658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2108,0.66927387,0.40465271,0.82483222,0.66761546,0.43958846,0.9281058,0.83653109,0.084288088 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.21078e+00 2.20355e-06 -2.41298e+00] (Cartesian), [-0.99999058 -0.99999023 -0.4999912 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.210849185132478,0.669275531933733,0.9046615133133438,0.1751676000429681,0.6676242606814147,0.5604113684764193,0.9281146033874423,0.1634687291917526,0.08429688683996339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.210849185132478,0.669275531933733,0.9046615133133438,0.1751676000429681,0.6676242606814147,0.5604113684764193,0.9281146033874423,0.1634687291917526,0.08429688683996339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033496910563459393 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2315,0.66840904,0.90496523,0.17549156,0.66748813,0.56066404,0.92839858,0.83634,0.58401847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.23149e+00 1.37924e-06 -2.41679e+00] (Cartesian), [-0.99999422 -0.999994 -0.49999543] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.231532567134081,0.668409380106114,0.9049698021202524,0.17549145001346333,0.6674927007258309,0.560663925206149,0.9284031556713117,0.8363398936444262,0.5840230437924578 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.231532567134081,0.668409380106114,0.9049698021202524,0.17549145001346333,0.6674927007258309,0.560663925206149,0.9284031556713117,0.8363398936444262,0.5840230437924578 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033453141358268015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2545,0.66742022,0.40534627,0.17587696,0.16735376,0.56094808,0.42870565,0.8361123,0.083718758 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25449e+00 9.45593e-07 -1.40433e-05] (Cartesian), [-9.99995890e-01 -9.99995740e-01 -2.90044722e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.254520358392758,0.6674142918383906,0.40534336702215334,0.17587688096592274,0.16735086065938454,0.5609480008002202,0.42870275176086814,0.8361122294093871,0.08371585737263576 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 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, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.254520358392758,0.6674142918383906,0.40534336702215334,0.17587688096592274,0.16735086065938454,0.5609480008002202,0.42870275176086814,0.8361122294093871,0.08371585737263576 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003340121606516774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2808,0.66623173,0.90583904,0.82364546,0.16721167,0.4387232,0.42902477,0.16416883,0.083377477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04042e-05 8.98016e-07 -2.42535e+00] (Cartesian), [-1.50020663e-06 -1.35778508e-06 -4.99999513e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.280776879527509,0.6662344968112157,0.9058395260663963,0.8236453907275192,0.16721215781269727,0.4387231317231604,0.429025252540417,0.1641687583613519,0.0833779632563032 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.280776879527509,0.6662344968112157,0.9058395260663963,0.8236453907275192,0.16721215781269727,0.4387231317231604,0.429025252540417,0.1641687583613519,0.0833779632563032 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003333606345257517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3123,0.66475664,0.40653292,0.82301288,0.66706102,0.43832293,0.92935026,0.83546207,0.082971347 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02859e-05 8.48189e-07 -1.06738e-05] (Cartesian), [-1.47363153e-06 -1.33969182e-06 -2.19585864e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.312277142371896,0.6647556525293554,0.4065307260437525,0.8230128155134965,0.6670588203108487,0.4383228602992313,0.9293480604681825,0.8354620041129474,0.0829691513019446 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.312277142371896,0.6647556525293554,0.4065307260437525,0.8230128155134965,0.6670588203108487,0.4383228602992313,0.9293480604681825,0.8354620041129474,0.0829691513019446 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033243014240558117 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3547,0.6626375,0.40765993,0.82205211,0.6668989,0.4377739,0.92967466,0.83490657,0.082433396 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22093e-05 1.88593e-06 -4.87348e+00] (Cartesian), [-3.16781086e-06 -2.87171462e-06 -9.99987374e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3546506459301195,0.6626475911859887,0.4076725516465092,0.8220519619191119,0.6669115215206636,0.4377737502772016,0.9296872869776682,0.8349064221871195,0.08244602206780005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3546506459301195,0.6626475911859887,0.4076725516465092,0.8220519619191119,0.6669115215206636,0.4377737502772016,0.9296872869776682,0.8349064221871195,0.08244602206780005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003138488763201696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9619,0.62539092,0.42862235,0.80292325,0.67097097,0.43062586,0.92485929,0.82314321,0.076189222 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.96188e+00 2.38630e-07 -2.48965e+00] (Cartesian), [-0.99999296 -0.99999293 -0.49999895] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.961936187700493,0.625389396901019,0.9286233965188542,0.19707673068728573,0.670972020736093,0.5693741237573425,0.9248603389939036,0.176856772809137,0.07619027308699255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.961936187700493,0.625389396901019,0.9286233965188542,0.19707673068728573,0.670972020736093,0.5693741237573425,0.9248603389939036,0.176856772809137,0.07619027308699255 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only