INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.362370734821623,0.45895298350717717,0.9288934141504239,0.715539930241085 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0006967873798104096 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=AB4_tI10_87_a_h --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.362370734821623,0.45895298350717717,0.9288934141504239,0.715539930241085 --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 0.004794910503389182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3596,0.45767029,0.928769,0.71549805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.07852e-06 -5.07852e-06 -4.10659e-06] (Cartesian), [-2.20948121e-06 -2.20948121e-06 -1.59712569e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359574607382601,0.45766888872437617,0.7154967815450187,0.07122972701690777 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.97071671e-17 4.15023989e-17] [ 0.00000000e+00 1.00000000e+00 1.59764905e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359574607382601,0.45766888872437617,0.7154967815450187,0.07122972701690777 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004795581228921606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3592,0.45751038,0.92875427,0.7154934 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17959 -3.17959 -1.45469] (Cartesian), [-0.99998498 -0.99998498 -0.99999159] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359233467103255,0.45751472366509116,0.9287620834917704,0.7155012123448155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.16339276e-17 1.78291016e-18] [0.00000000e+00 1.00000000e+00 5.00304238e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359233467103255,0.45751472366509116,0.9287620834917704,0.7155012123448155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004796331505330531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3589,0.45734325,0.92873777,0.7154882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.80300e-06 -9.80300e-06 -5.54173e-06] (Cartesian), [-3.44720214e-06 -3.44720214e-06 -3.08326143e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.358850985021121,0.45734241777414264,0.715486023085461,0.07126005278116576 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.40601731e-17 -8.31059294e-17] [ 0.00000000e+00 1.00000000e+00 -2.75947782e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.358850985021121,0.45734241777414264,0.715486023085461,0.07126005278116576 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00479717035020951 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3584,0.45715903,0.92871927,0.71548238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1792 -3.1792 1.45339] (Cartesian), [ 6.47317145e-06 6.47317145e-06 -9.99996520e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.358422129493141,0.4571499698329133,0.9287225881964092,0.7154856952927129 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.15639351e-16 1.12477423e-16] [ 0.00000000e+00 1.00000000e+00 1.33565873e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.358422129493141,0.4571499698329133,0.9287225881964092,0.7154856952927129 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0047981077858608445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3579,0.45694333,0.92869853,0.71547586 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17894 -3.17894 1.45259] (Cartesian), [ 7.07929926e-06 7.07929926e-06 -9.99990353e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.357941332917183,0.4569351524263329,0.2845297114467171,0.9287041098809734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.28453135e-16 -1.16917272e-16] [ 0.00000000e+00 -1.00000000e+00 -5.45262990e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.357941332917183,0.4569351524263329,0.2845297114467171,0.9287041098809734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004799154862340749 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3574,0.45669613,0.9286753,0.71546858 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1787 -3.1787 1.4517] (Cartesian), [ 6.72726530e-07 6.72726530e-07 -9.99999624e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.357402392449133,0.4566955191769219,0.9286756477285305,0.7154689298001973 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.13601432e-17 1.12025242e-16] [ 0.00000000e+00 1.00000000e+00 -1.91057776e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.357402392449133,0.4566955191769219,0.9286756477285305,0.7154689298001973 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004800323743609718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3568,0.45642462,0.92864927,0.71546044 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3567983920148645,0.4564283914444879,0.9286492655992235,0.7154604389474695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.75926849e-07 9.99999869e-01 -1.00000002e+00] [ 1.00000015e+00 -1.75926849e-07 -9.99999989e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3567983920148645,0.4564283914444879,0.9286492655992235,0.7154604389474695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004801627777218802 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3561,0.45612876,0.9286201,0.71545134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17805 -3.17805 -1.4496 ] (Cartesian), [-0.9999943 -0.9999943 -0.9999966] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.35612158144485,0.4561308562272913,0.9286231346518039,0.7154543738031545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.44367764e-16 -6.01035939e-17] [ 0.00000000e+00 -1.00000000e+00 -1.29338675e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.35612158144485,0.4561308562272913,0.9286231346518039,0.7154543738031545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004803081573073734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3554,0.45580137,0.92858744,0.71544119 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.32889e-06 -7.32889e-06 -5.40939e-06] (Cartesian), [-3.02056676e-06 -3.02056676e-06 -2.30636380e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.355363355551761,0.4557997423424287,0.7154394140096382,0.07141078229710307 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.02047225e-17 -3.26857703e-17] [ 0.00000000e+00 1.00000000e+00 -1.21221976e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.355363355551761,0.4557997423424287,0.7154394140096382,0.07141078229710307 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004804701057673795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3545,0.45542529,0.92855087,0.71542986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17725 -3.17725 -1.44699] (Cartesian), [-0.99998737 -0.99998737 -0.99999777] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.354514156080828,0.45543161768574175,0.28457509012438986,0.9285558204996835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.16643300e-07 -1.00000043e+00 9.99999859e-01] [-9.99999271e-01 -7.16643300e-07 9.99999994e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.354514156080828,0.45543161768574175,0.28457509012438986,0.9285558204996835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048065035839698605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3536,0.45501763,0.92850992,0.71541724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.33860e-06 -7.33860e-06 3.21436e-06] (Cartesian), [-4.31925053e-08 -4.31925053e-08 -2.31007378e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.353563307008895,0.4550227873806385,0.07148929332104809,0.2845819794980551 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.10591899e-07 -9.99999164e-01 9.99999887e-01] [-1.00000016e+00 6.10591899e-07 9.99999773e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.353563307008895,0.4550227873806385,0.07148929332104809,0.2845819794980551 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004808507989683387 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3525,0.45457694,0.92846409,0.71540317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.352498936331012,0.4545692857503478,0.7154031718730038,0.0715359086817755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.04545082e-17 -8.50299963e-17] [ 0.00000000e+00 1.00000000e+00 -8.50299963e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.352498936331012,0.4545692857503478,0.7154031718730038,0.0715359086817755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00481073453634375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3513,0.45406452,0.92841281,0.71538752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17565 -3.17565 -1.44195] (Cartesian), [-0.99999615 -0.99999615 -0.99999875] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.351307966080344,0.45406688332866374,0.07158889556671984,0.2846141779760871 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.10005410e-17 -1.68951913e-17] [ 0.00000000e+00 -1.00000000e+00 6.58748735e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.351307966080344,0.45406688332866374,0.07158889556671984,0.2846141779760871 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004813205057316185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.35,0.45351181,0.92835543,0.71537014 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.84084e-06 -4.84084e-06 -3.08646e-06] (Cartesian), [-1.83410759e-06 -1.83410759e-06 -1.52467983e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.349975795785223,0.4535111083568137,0.0716434522368547,0.2846287448293918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.08225625e-16 -1.18487284e-16] [ 0.00000000e+00 1.00000000e+00 -1.45693907e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.349975795785223,0.4535111083568137,0.0716434522368547,0.2846287448293918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004815942905234579 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3485,0.45289438,0.92829125,0.71535083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73101e-06 -2.73101e-06 -2.87520e+00] (Cartesian), [-9.99996268e-01 -9.99996268e-01 -8.60365716e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.348486344930622,0.45289724364018047,0.7153517899892331,0.071709702284936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.41197737e-16 -9.75602308e-17] [ 0.00000000e+00 -1.00000000e+00 2.70361508e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.348486344930622,0.45289724364018047,0.7153517899892331,0.071709702284936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004818972860268589 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3468,0.45222789,0.92821949,0.71532944 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1734 -3.1734 1.43509] (Cartesian), [ 4.8196138e-06 4.8196138e-06 -9.9999656e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.346821833831832,0.45222038410745696,0.2846733134017386,0.9282222416420978 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.41714023e-07 1.00000042e+00 -1.00000014e+00] [ 1.00000019e+00 1.41714023e-07 -1.00000016e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.346821833831832,0.45222038410745696,0.2846733134017386,0.9282222416420978 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004822321183082532 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.345,0.4514736,0.92813926,0.71530576 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47194e-06 -7.47194e-06 -1.02298e-06] (Cartesian), [-1.53472923e-06 -1.53472923e-06 -2.35523530e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.344962640292209,0.4514754521801495,0.2846929397592812,0.9281379625836628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.37108858e-17 -1.69244407e-17] [ 0.00000000e+00 -1.00000000e+00 2.35903266e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.344962640292209,0.4514754521801495,0.2846929397592812,0.9281379625836628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004826015362675111 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3429,0.45066137,0.92804959,0.71527961 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.54630e-06 -2.54630e-06 -6.36518e-06] (Cartesian), [-2.62822187e-06 -2.62822187e-06 -8.02883574e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342887268491031,0.4506572569969671,0.07194926837883768,0.2847192456029881 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.00825017e-17 1.72678735e-16] [ 0.00000000e+00 -1.00000000e+00 6.00020444e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342887268491031,0.4506572569969671,0.07194926837883768,0.2847192456029881 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004830084107188721 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3406,0.44975239,0.92794939,0.71525077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.60008e-06 -5.60008e-06 -2.85169e+00] (Cartesian), [-9.99983604e-01 -9.99983604e-01 -1.76642738e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.340571999619139,0.449760569655265,0.9279542673231556,0.7152556500289464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.20124900e-17 9.31792765e-17] [ 0.00000000e+00 -1.00000000e+00 -1.37410851e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.340571999619139,0.449760569655265,0.9279542673231556,0.7152556500289464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004834557002121569 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.338,0.44878511,0.92783746,0.71521905 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.80225e-06 -1.80225e-06 -7.05470e-06] (Cartesian), [-2.76459412e-06 -2.76459412e-06 -5.68713336e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.337990988737941,0.4487801826656857,0.07216142537343857,0.2847798414556091 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.78825200e-16 1.32384754e-16] [ 0.00000000e+00 -1.00000000e+00 7.68736029e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.337990988737941,0.4487801826656857,0.07216142537343857,0.2847798414556091 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048394643083169145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3351,0.44771195,0.92771247,0.71518422 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16755 -3.16755 -1.41815] (Cartesian), [-0.99999852 -0.99999852 -0.99999747] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.335116000491723,0.4477110155248772,0.9277138075020979,0.7151855588177598 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.47675216e-17 4.20496517e-16] [ 0.00000000e+00 -1.00000000e+00 6.51976354e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.335116000491723,0.4477110155248772,0.9277138075020979,0.7151855588177598 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004844836674983361 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3319,0.44654843,0.92757296,0.7151461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16595 -3.16595 -1.41375] (Cartesian), [-0.99999767 -0.99999767 -0.99999742] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.331916310433096,0.4465482074208414,0.9275745917406798,0.7151477307759231 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.48872716e-17 1.01947990e-16] [ 0.00000000e+00 -1.00000000e+00 -4.06033765e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.331916310433096,0.4465482074208414,0.9275745917406798,0.7151477307759231 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048507047002997045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3284,0.44527843,0.92741731,0.71510446 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25508e-06 -8.25508e-06 -2.81789e+00] (Cartesian), [-9.99984504e-01 -9.99984504e-01 -2.60891658e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3283587245812045,0.44528723251867836,0.9274216092187466,0.7151087588034346 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.97630930e-17 4.96581907e-18] [ 0.00000000e+00 -1.00000000e+00 1.05604016e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3283587245812045,0.44528723251867836,0.9274216092187466,0.7151087588034346 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048570987351043435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3244,0.44393144,0.92724388,0.71505908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3244069580997495,0.44392410370037794,0.9272438849551263,0.7150590805132677 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.09884378e-07 -1.00000047e+00 1.00000013e+00] [-1.00000013e+00 -2.09884379e-07 1.00000017e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3244069580997495,0.44392410370037794,0.9272438849551263,0.7150590805132677 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048640470856644285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.32,0.44245253,0.92705061,0.71500994 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16 -3.16 -1.39814] (Cartesian), [-0.99998973 -0.99998973 -0.99999616] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.320024237788699,0.4424550648700931,0.9270553086381252,0.7150146404800883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.42638555e-16 2.16499328e-17] [ 0.00000000e+00 -1.00000000e+00 3.12161689e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.320024237788699,0.4424550648700931,0.9270553086381252,0.7150146404800883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004871577943674938 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3152,0.44087281,0.92683579,0.71495672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.32909e-06 -6.32909e-06 -2.78420e+00] (Cartesian), [-9.99995252e-01 -9.99995252e-01 -2.00440895e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.315168354549778,0.4408775591231628,0.9268367044004915,0.7149576301995688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.27914458e-18 -9.84515694e-17] [ 0.00000000e+00 -1.00000000e+00 -2.09305186e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.315168354549778,0.4408775591231628,0.9268367044004915,0.7149576301995688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048797162346220545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3098,0.43918983,0.92659746,0.71489934 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.91998e-07 -5.91998e-07 -7.37083e-07] (Cartesian), [-3.5980211e-07 -3.5980211e-07 -1.8764407e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.309797040009535,0.439189451950529,0.926597278053494,0.7148991540722109 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.36128106e-17 1.07289379e-17] [ 0.00000000e+00 -1.00000000e+00 -1.28019747e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.309797040009535,0.439189451950529,0.926597278053494,0.7148991540722109 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004888484014447523 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3039,0.43738003,0.9263338,0.7148377 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84782e-06 -6.84782e-06 -2.75719e+00] (Cartesian), [-9.99981071e-01 -9.99981071e-01 -2.17257799e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.30386576091323,0.437389578354059,0.9263393893177957,0.7148432807557845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.30691023e-07 9.99999599e-01 -9.99999684e-01] [ 9.99999219e-01 2.30691023e-07 -9.99999725e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.30386576091323,0.437389578354059,0.9263393893177957,0.7148432807557845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004897900527066514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2973,0.43547235,0.92604333,0.71477185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14864 -3.14864 -1.37114] (Cartesian), [-0.9999846 -0.9999846 -0.9999917] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.297332237247755,0.43547674300979555,0.2852360534846844,0.9260512308596036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.68765496e-17 -1.22636060e-16] [ 0.00000000e+00 -1.00000000e+00 1.24720917e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.297332237247755,0.43547674300979555,0.2852360534846844,0.9260512308596036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004907975710219688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2901,0.43345893,0.92572474,0.71470133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14504 -3.14504 -1.36325] (Cartesian), [-0.9999972 -0.9999972 -0.99999046] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.290139995433231,0.43345446785717434,0.28530278440725587,0.9257288583575418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.84427474e-16 -1.02767099e-16] [ 0.00000000e+00 -1.00000000e+00 -1.76502508e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.290139995433231,0.43345446785717434,0.28530278440725587,0.9257288583575418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004918718376437847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2823,0.43132292,0.92537782,0.71462654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.54268e-06 -9.54268e-06 -5.39414e-06] (Cartesian), [-3.50968802e-06 -3.50968802e-06 -3.03798051e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.282252286612822,0.4313219027192615,0.07461999289963091,0.28537127404078233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.31567329e-16 1.81157395e-18] [ 0.00000000e+00 -1.00000000e+00 1.81157395e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.282252286612822,0.4313219027192615,0.07461999289963091,0.28537127404078233 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004930124280116198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2736,0.42908378,0.92500322,0.71454737 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1368 -3.1368 -1.34595] (Cartesian), [-0.99999767 -0.99999767 -0.99999682] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.273619963799782,0.42908305261899554,0.7145492117935983,0.07499862116945044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.68752500e-17 -4.05151641e-17] [ 0.00000000e+00 1.00000000e+00 2.81405485e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.273619963799782,0.42908305261899554,0.7145492117935983,0.07499862116945044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004942183702742816 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2642,0.42674244,0.92460247,0.71446383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.96452e-07 -6.96452e-07 -9.80090e-07] (Cartesian), [-4.77815948e-07 -4.77815948e-07 -2.22359563e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.264196517737723,0.4267418949309969,0.7144635976584065,0.0753972940468961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.49952468e-17 1.89174292e-16] [ 0.00000000e+00 1.00000000e+00 1.27703244e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.264196517737723,0.4267418949309969,0.7144635976584065,0.0753972940468961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004954874018776322 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2539,0.42431123,0.92417754,0.71437585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12694 -3.12694 1.3268 ] (Cartesian), [ 8.14126154e-06 8.14126154e-06 -9.99992107e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2539293630341675,0.42430567792461793,0.7143811928353467,0.07582780799629463 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.96030896e-18 1.38623413e-17] [ 0.00000000e+00 -1.00000000e+00 7.24537871e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2539293630341675,0.42430567792461793,0.7143811928353467,0.07582780799629463 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004968169708796116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2428,0.42178189,0.92373048,0.714283 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.42053e-06 -8.42053e-06 -1.37014e-06] (Cartesian), [-1.86920155e-06 -1.86920155e-06 -2.69769552e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.242757897329633,0.4217836372148625,0.9237289576507808,0.7142814744724251 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.29104337e-17 -1.22450811e-16] [ 0.00000000e+00 1.00000000e+00 -7.66302028e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.242757897329633,0.4217836372148625,0.9237289576507808,0.7142814744724251 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004982040710011025 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2306,0.41918916,0.92326201,0.71418478 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1153 -3.1153 -1.3059] (Cartesian), [-0.99999977 -0.99999977 -0.99999808] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2306119318161075,0.41918775222737625,0.28581593291921037,0.9232627216639169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.83146991e-07 -9.99999434e-01 1.00000001e+00] [-1.00000041e+00 5.83146991e-07 9.99999914e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2306119318161075,0.41918775222737625,0.28581593291921037,0.9232627216639169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004996451126963435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2174,0.41654068,0.92277284,0.71408008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.21740752073524,0.4165337494211621,0.07722715536939093,0.28591992403016797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.57093658e-17 1.15480251e-16] [ 0.00000000e+00 -1.00000000e+00 -1.25479319e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.21740752073524,0.4165337494211621,0.07722715536939093,0.28591992403016797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005011357015054995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2031,0.41384147,0.92226403,0.71396741 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.59660e-06 -9.59660e-06 -5.84588e-06] (Cartesian), [-3.82433417e-06 -3.82433417e-06 -3.09415429e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2030520170017365,0.41383995912740135,0.713965100183244,0.07773366841967189 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.31439513e-16 -9.63319915e-18] [ 0.00000000e+00 1.00000000e+00 1.90785460e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2030520170017365,0.41383995912740135,0.713965100183244,0.07773366841967189 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005026708730026394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1874,0.41112584,0.9217365,0.7138447 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09369 -3.09369 -1.27189] (Cartesian), [-0.99998539 -0.99998539 -0.99999039] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1874394506908335,0.41112804810370646,0.713852770827882,0.07827157306298838 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.06384041e-17 -3.53429613e-17] [ 0.00000000e+00 1.00000000e+00 2.53748638e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1874394506908335,0.41112804810370646,0.713852770827882,0.07827157306298838 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050424536962851655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1705,0.40841099,0.92119136,0.71370951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.38155e-06 -8.38155e-06 -2.52009e+00] (Cartesian), [-9.99979790e-01 -9.99979790e-01 -2.71667026e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1704580922339956,0.4084209499547465,0.9211971900104343,0.713715340761734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.41491019e-07 1.00000083e+00 -9.99999942e-01] [ 9.99999233e-01 9.41491019e-07 -1.00000009e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1704580922339956,0.4084209499547465,0.9211971900104343,0.713715340761734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005058375450293064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1504,0.40625,0.92053655,0.7134666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.93863e-06 -1.93863e-06 -2.52481e-06] (Cartesian), [-1.32569937e-06 -1.32569937e-06 -6.30408772e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.150390306857957,0.40624858769922095,0.2865327507047467,0.9205358948020304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.18704690e-16 -9.43219597e-17] [ 0.00000000e+00 1.00000000e+00 2.17101945e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.150390306857957,0.40624858769922095,0.2865327507047467,0.9205358948020304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075268533797117 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1286,0.40420324,0.91980925,0.71315911 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.57581e-06 -4.57581e-06 -2.78228e-06] (Cartesian), [-1.86979646e-06 -1.86979646e-06 -1.49326994e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.128577120943325,0.4042024790370927,0.0801896335658006,0.2868397720093072 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.30666951e-17 1.22611449e-19] [ 0.00000000e+00 -1.00000000e+00 1.25032074e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.128577120943325,0.4042024790370927,0.0801896335658006,0.2868397720093072 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005092824604482023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1088,0.40106076,0.91927758,0.71304368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06124e-06 -4.06124e-06 -2.45000e+00] (Cartesian), [-9.99996102e-01 -9.99996102e-01 -1.32964035e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.108779693785882,0.4010639278570206,0.28695717954560607,0.91927843280399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.52158062e-17 -5.17211646e-17] [ 0.00000000e+00 -1.00000000e+00 5.93011379e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.108779693785882,0.4010639278570206,0.28695717954560607,0.91927843280399 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005109935661961046 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0865,0.39820915,0.91873355,0.71289706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0865073630801065,0.3982037454876223,0.9187335490661802,0.712897059584082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.49517242e-07 -1.00000020e+00 1.00000002e+00] [-9.99999941e-01 -1.49517242e-07 1.00000005e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0865073630801065,0.3982037454876223,0.9187335490661802,0.712897059584082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005126876460952003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0613,0.39577318,0.91813374,0.71267515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03064 -3.03064 1.19945] (Cartesian), [ 9.37415448e-06 9.37415448e-06 -9.99991176e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.061333485151756,0.3957670698479486,0.28733091983099734,0.9181398056824452 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.08199364e-17 -2.46853452e-16] [ 0.00000000e+00 -1.00000000e+00 -1.23866135e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.061333485151756,0.3957670698479486,0.28733091983099734,0.9181398056824452 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005143883776314348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.034,0.39353663,0.9175066,0.7124095 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.18019e-06 -8.18019e-06 1.03877e-06] (Cartesian), [-9.18242430e-07 -9.18242430e-07 -2.71138397e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.033959099066083,0.3935401583385844,0.08249219368082299,0.2875892913828699 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.92728253e-16 9.52280191e-17] [ 0.00000000e+00 -1.00000000e+00 -1.15714908e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.033959099066083,0.3935401583385844,0.08249219368082299,0.2875892913828699 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005160968487000885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0047,0.39142672,0.91686899,0.71211748 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.13016e-06 -6.13016e-06 -2.35039e+00] (Cartesian), [-9.99985944e-01 -9.99985944e-01 -2.04179769e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.004669349196099,0.3914329499119455,0.08313501103309344,0.28788652960277883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.51844313e-16 1.16665387e-16] [ 0.00000000e+00 -1.00000000e+00 1.23491660e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.004669349196099,0.3914329499119455,0.08313501103309344,0.28788652960277883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005179053680776382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9731,0.38934557,0.91628398,0.71175082 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.98654 -2.98654 -1.1628 ] (Cartesian), [-0.9999923 -0.9999923 -0.99999235] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.973125682579863,0.3893469086527928,0.91628909993697,0.7117559378971829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.03983261e-17 1.08612616e-16] [ 0.00000000e+00 1.00000000e+00 -2.40968667e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.973125682579863,0.3893469086527928,0.91628909993697,0.7117559378971829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005195717045723353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9406,0.38745245,0.91559805,0.71145412 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.9703 -2.9703 -1.15085] (Cartesian), [-0.9999968 -0.9999968 -0.99999796] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.940612112445892,0.3874533434801541,0.2885476210092536,0.9155997907841711 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.39051576e-16 1.88560681e-17] [ 0.00000000e+00 -1.00000000e+00 -1.14442538e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.940612112445892,0.3874533434801541,0.2885476210092536,0.9155997907841711 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052125682713914405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.906,0.38569252,0.91491306,0.71111361 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29902e-06 -6.29902e-06 -2.27789e+00] (Cartesian), [-9.99980148e-01 -9.99980148e-01 -2.13310315e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.905968504898053,0.38570094783304165,0.08509284332526255,0.28889229724331345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.92294947e-17 -6.41855898e-17] [ 0.00000000e+00 1.00000000e+00 1.82159148e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.905968504898053,0.38570094783304165,0.08509284332526255,0.28889229724331345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005229749693060665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8693,0.38404921,0.91423719,0.710727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23187e-06 -6.23187e-06 -2.25410e+00] (Cartesian), [-9.99990784e-01 -9.99990784e-01 -2.12355923e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.869268840669066,0.38405519115197057,0.7107293641539777,0.0857651726700015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.09711279e-17 4.35326640e-17] [ 0.00000000e+00 1.00000000e+00 -1.12578585e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.869268840669066,0.38405519115197057,0.7107293641539777,0.0857651726700015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005246989790306375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8308,0.38250326,0.91355468,0.71031596 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.830796220395929,0.38251173733044536,0.2896840400818522,0.9135546772887859 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999638e-01 5.29957751e-07 -9.99999353e-01] [ 9.99999630e-01 6.62970410e-07 4.78293549e-07] [ 9.99999794e-01 -9.99999993e-01 9.92102504e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.830796220395929,0.38251173733044536,0.2896840400818522,0.9135546772887859 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005264246629658584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7906,0.38106587,0.91286288,0.7098842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89529 -2.89529 -1.1033 ] (Cartesian), [-0.99999036 -0.99999036 -0.99999066] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.790634063082188,0.381067413176591,0.7098905265376741,0.08714344972139632 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.88056539e-17 1.62186149e-17] [ 0.00000000e+00 -1.00000000e+00 -9.48036876e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.790634063082188,0.381067413176591,0.7098905265376741,0.08714344972139632 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005281521330227995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7488,0.37971403,0.91216124,0.70943238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87439 -2.87439 -1.09144] (Cartesian), [-0.99998124 -0.99998124 -0.99999009] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.748836985609221,0.3797185911315442,0.08784831704208892,0.29057717379131276 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.79391654e-17 7.88297287e-17] [ 0.00000000e+00 1.00000000e+00 -3.21925738e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.748836985609221,0.3797185911315442,0.08784831704208892,0.29057717379131276 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005298817863765436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7055,0.37845938,0.91144907,0.70896095 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.94082e-06 -7.94082e-06 1.28376e-07] (Cartesian), [-1.33234047e-06 -1.33234047e-06 -2.78358610e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.705460295912242,0.37846212618763153,0.08854955313483935,0.29103767811047754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.38135750e-16 -8.89326978e-17] [ 0.00000000e+00 1.00000000e+00 2.20896047e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.705460295912242,0.37846212618763153,0.08854955313483935,0.29103767811047754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005316144749776627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6606,0.37729216,0.91072537,0.70847007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.02604e-06 -8.02604e-06 5.06393e-07] (Cartesian), [-1.18077962e-06 -1.18077962e-06 -2.83577603e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6605598697911885,0.3772952820897119,0.9107240320287756,0.7084687347698471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.68191178e-17 1.29882241e-16] [ 0.00000000e+00 1.00000000e+00 1.87508484e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6605598697911885,0.3772952820897119,0.9107240320287756,0.7084687347698471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005333510918039993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6142,0.37620676,0.90998908,0.70795975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.614190390932477,0.3762160338841724,0.09001091761699373,0.29204024608602497 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000029e+00 -2.82582386e-07 -9.99999150e-01] [ 1.00000032e+00 -4.09603576e-07 8.41262737e-07] [ 9.99999824e-01 -1.00000006e+00 1.16833543e-07]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.614190390932477,0.3762160338841724,0.09001091761699373,0.29204024608602497 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053509299733875745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5664,0.37521558,0.90923887,0.70742973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.566406465386439,0.37522271625169196,0.2925702742725691,0.9092388679792986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.58394354e-17 2.10021685e-17] [ 0.00000000e+00 1.00000000e+00 1.78659911e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.566406465386439,0.37522271625169196,0.2925702742725691,0.9092388679792986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005368418347175988 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5173,0.37431352,0.90847319,0.70687948 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.70822e-06 -7.70822e-06 -2.10096e-06] (Cartesian), [-2.41443049e-06 -2.41443049e-06 -2.79421958e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.517261458880036,0.3743142308022363,0.29311878086920984,0.9084714503841691 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.73047263e-16 4.88173559e-17] [ 0.00000000e+00 -1.00000000e+00 7.00455390e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.517261458880036,0.3743142308022363,0.29311878086920984,0.9084714503841691 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005385995349598408 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4668,0.37349089,0.90769028,0.70630827 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7334 -2.7334 -1.0209] (Cartesian), [-0.99999982 -0.99999982 -0.9999987 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.46680710222959,0.3734900571367305,0.09231021244965291,0.29369222007093443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.01374833e-07 -1.00000010e+00 9.99999748e-01] [-9.99999051e-01 -6.01374833e-07 9.99999826e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.46680710222959,0.3734900571367305,0.09231021244965291,0.29369222007093443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054036832010463855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4151,0.37275397,0.90688817,0.7057151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32624e-06 -1.32624e-06 -4.52795e-06] (Cartesian), [-2.48816575e-06 -2.48816575e-06 -4.89830889e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.415093368821302,0.3727502456052717,0.29428390413787087,0.9068871813389545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.32938604e-16 7.83176055e-17] [ 0.00000000e+00 -1.00000000e+00 5.09159941e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.415093368821302,0.3727502456052717,0.29428390413787087,0.9068871813389545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005421506928021836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3622,0.37208608,0.90606461,0.7050987 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.48865e-06 -6.48865e-06 -1.99519e+00] (Cartesian), [-9.99976758e-01 -9.99976758e-01 -2.42015936e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.362167556748636,0.37209556885548156,0.29490823718799086,0.9060715551481311 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.81598295e-17 -6.27860768e-17] [ 0.00000000e+00 -1.00000000e+00 -4.31108580e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.362167556748636,0.37209556885548156,0.29490823718799086,0.9060715551481311 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005439494331883935 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3081,0.37152653,0.90521711,0.70445754 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.08702e-06 -5.08702e-06 -8.87277e-07] (Cartesian), [-1.40827087e-06 -1.40827087e-06 -1.91671008e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.308074564920713,0.3715274744896025,0.704456433213623,0.09478177708310698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.11615114e-17 -3.42941162e-17] [ 0.00000000e+00 1.00000000e+00 -8.90557515e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.308074564920713,0.3715274744896025,0.704456433213623,0.09478177708310698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005457675722465201 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.2529,0.37105218,0.9043429,0.70378981 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.75632e-06 -8.75632e-06 -7.41876e-06] (Cartesian), [-5.47328506e-06 -5.47328506e-06 -3.33392716e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.252856218410809,0.3710482110106765,0.9043399682089556,0.7037868722365876 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.42480345e-16 1.11264793e-16] [ 0.00000000e+00 1.00000000e+00 7.16201521e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.252856218410809,0.3710482110106765,0.9043399682089556,0.7037868722365876 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005476083599949392 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1966,0.37066544,0.90343894,0.70309342 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74928e-06 -9.74928e-06 -8.36444e-06] (Cartesian), [-6.21865669e-06 -6.21865669e-06 -3.75221162e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.19655125360353,0.3706608689711384,0.903435617827624,0.7030900938975944 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.20088154e-17 -2.43950650e-17] [ 0.00000000e+00 1.00000000e+00 5.95253026e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.19655125360353,0.3706608689711384,0.903435617827624,0.7030900938975944 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005494752043332704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1392,0.37036893,0.90250191,0.70236602 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.7976e-07 -9.7976e-07 1.8420e-07] (Cartesian), [-9.38704935e-08 -9.38704935e-08 -3.81289280e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.139195101199544,0.3703694622550841,0.7023658642818201,0.09749793552888075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.27582821e-18 2.29260706e-17] [ 0.00000000e+00 1.00000000e+00 -1.68639557e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.139195101199544,0.3703694622550841,0.7023658642818201,0.09749793552888075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005513715821194275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0808,0.37017792,0.90152829,0.70160505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.5404 -2.5404 -0.940398] (Cartesian), [-0.99999364 -0.99999364 -0.99999599] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.080820363078451,0.3701788764956032,0.298398403962032,0.9015317400319853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.59101876e-16 -6.03541547e-17] [ 0.00000000e+00 -1.00000000e+00 6.46232729e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.080820363078451,0.3701788764956032,0.298398403962032,0.9015317400319853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005532927285740153 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0214,0.3701159,0.90051607,0.70080794 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.51069 -2.51069 0.929245] (Cartesian), [ 8.80382534e-06 8.80382534e-06 -9.99989888e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.021430775380867,0.37010886979328544,0.9005223752858446,0.7008142446258259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.73647997e-17 1.86497220e-16] [ 0.00000000e+00 -1.00000000e+00 1.63987336e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.021430775380867,0.37010886979328544,0.9005223752858446,0.7008142446258259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005552613663443976 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.9611,0.37013969,0.89945771,0.69997213 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.48055 -2.48055 0.918142] (Cartesian), [ 8.48293629e-06 8.48293630e-06 -9.99996961e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.961115074455843,0.37013018207122134,0.30003171050433264,0.8994615548869798 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.00940838e-17 6.28392533e-17] [ 0.00000000e+00 -1.00000000e+00 2.53112439e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.961115074455843,0.37013018207122134,0.30003171050433264,0.8994615548869798 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00557265321246133 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8999,0.37027286,0.89835353,0.69909514 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.21838e-06 -4.21838e-06 2.47744e-07] (Cartesian), [-7.24364509e-07 -7.24364509e-07 -1.72183031e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8998789081163725,0.3702747066726781,0.6990943224069412,0.10164565250211388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.00088010e-16 1.05322927e-16] [ 0.00000000e+00 -1.00000000e+00 6.84849611e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8998789081163725,0.3702747066726781,0.6990943224069412,0.10164565250211388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005593072057922932 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8377,0.37054799,0.89720047,0.6981753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.41884 -2.41884 -0.896299] (Cartesian), [-0.99999034 -0.99999034 -0.99998562] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.837749576588258,0.37054560481693066,0.30183271172153225,0.8972084824033353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.82647341e-16 -2.09148394e-16] [ 0.00000000e+00 -1.00000000e+00 -2.01604251e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.837749576588258,0.37054560481693066,0.30183271172153225,0.8972084824033353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005613859805375517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.7748,0.37094747,0.89599944,0.69721346 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.774799703584538,0.3709406725986239,0.3027865431083888,0.8959994414927617 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.66809299e-16 1.45144973e-16] [ 0.00000000e+00 -1.00000000e+00 1.35416814e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.774799703584538,0.3709406725986239,0.3027865431083888,0.8959994414927617 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005634964522522233 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.7111,0.37146314,0.89475307,0.69621224 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.71110315947469,0.3714581505785694,0.10524693080436397,0.3037877601482719 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.53883190e-08 1.00000015e+00 -1.00000006e+00] [ 1.00000011e+00 2.53883189e-08 -1.00000007e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.71110315947469,0.3714581505785694,0.10524693080436397,0.3037877601482719 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005656333378745508 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6467,0.37211354,0.89345916,0.69517204 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18404e-06 -4.18404e-06 -5.48996e-06] (Cartesian), [-4.07552609e-06 -4.07552609e-06 -1.80087324e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6466790797783215,0.37210930792802394,0.30482600300134644,0.8934572050585246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.97423283e-17 -2.30175361e-16] [ 0.00000000e+00 -1.00000000e+00 -1.31033652e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6466790797783215,0.37210930792802394,0.30482600300134644,0.8934572050585246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005677939171994414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.5815,0.3729128,0.89210724,0.69408815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.52722e-06 -7.52722e-06 -1.70849e+00] (Cartesian), [-9.99967276e-01 -9.99967276e-01 -3.28594645e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.581462363913698,0.3729264985738991,0.6940979615683724,0.10790257469272357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.50000309e-16 -1.22186248e-16] [ 0.00000000e+00 1.00000000e+00 3.04691141e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.581462363913698,0.3729264985738991,0.6940979615683724,0.10790257469272357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00569990829739258 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.5151,0.37401165,0.89065913,0.69293637 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25754 -2.25754 -0.844352] (Cartesian), [-0.99999831 -0.99999831 -0.99998892] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.515130009204436,0.37400716820917257,0.6929406262313258,0.10934512315063527 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.23532189e-16 -1.66071970e-16] [ 0.00000000e+00 -1.00000000e+00 -1.31472477e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.515130009204436,0.37400716820917257,0.6929406262313258,0.10934512315063527 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005722841464633036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.4466,0.37565781,0.88899153,0.69163276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.31945e-06 -2.31945e-06 -9.24950e-06] (Cartesian), [-6.05907433e-06 -6.05907433e-06 -1.04324925e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.446588402739259,0.37564838909405796,0.11100609877255714,0.3083648699171626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.23528628e-17 -1.62592595e-16] [ 0.00000000e+00 1.00000000e+00 1.45801956e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.446588402739259,0.37564838909405796,0.11100609877255714,0.3083648699171626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005758557565564516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.0825,0.46091855,0.85502452,0.66720937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08835e-07 -7.08835e-07 -1.88170e+00] (Cartesian), [-9.99993231e-01 -9.99993231e-01 -3.47255660e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.082496455823357,0.4609221551567038,0.8550266568541259,0.6672115109356718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.99016658e-07 9.99999626e-01 -1.00000016e+00] [ 1.00000076e+00 -6.99016658e-07 -1.00000003e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.082496455823357,0.4609221551567038,0.8550266568541259,0.6672115109356718 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 0.004789348506216084 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3624,0.45894631,0.92889028,0.71553652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.8224e-06 -4.8224e-06 -2.9200e+00] (Cartesian), [-9.99992755e-01 -9.99992755e-01 -1.51591169e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3623758879815,0.4589517220573624,0.9288921887772389,0.7155384317923539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.02189077e-06 -9.99999030e-01 1.00000003e+00] [-1.00000068e+00 1.02189077e-06 9.99999831e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3623758879815,0.4589517220573624,0.9288921887772389,0.7155384317923539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004783626748704093 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3652,0.46028404,0.92901208,0.71557555 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.39931e-06 -2.39931e-06 -2.28658e-06] (Cartesian), [-1.15740158e-06 -1.15740158e-06 -7.53885038e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.365188003448789,0.46028311134626726,0.9290114463670373,0.715574909640486 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.30341156e-16 -1.83921786e-16] [ 0.00000000e+00 -1.00000000e+00 9.35376474e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.365188003448789,0.46028311134626726,0.9290114463670373,0.715574909640486 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004777737010267351 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.368,0.46166771,0.9291357,0.71561537 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.184 -3.184 1.46995] (Cartesian), [ 4.66476596e-06 4.66476595e-06 -9.99996264e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.368023788465919,0.4616634064482704,0.9291385050364711,0.7156181722974613 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.83904036e-18 1.19554040e-16] [ 0.00000000e+00 1.00000000e+00 5.04043102e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.368023788465919,0.4616634064482704,0.9291385050364711,0.7156181722974613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004771667620235691 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3709,0.46308999,0.92926093,0.71565585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.50510e-06 -4.50510e-06 -2.95029e+00] (Cartesian), [-9.99984550e-01 -9.99984550e-01 -1.41427928e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.370877474495524,0.4630975374709286,0.2843488286252007,0.9292656090974365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.24967711e-17 -1.09494662e-16] [ 0.00000000e+00 -1.00000000e+00 -6.04473031e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.370877474495524,0.4630975374709286,0.2843488286252007,0.9292656090974365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004765403096222149 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3737,0.4645967,0.92938778,0.71569672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18684 -3.18684 -1.4806 ] (Cartesian), [-0.999997 -0.999997 -0.99999027] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.373742014183191,0.4645919108417667,0.07061646749090177,0.2843075268004487 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.42886251e-19 1.39415152e-16] [0.00000000e+00 1.00000000e+00 4.87296234e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.373742014183191,0.4645919108417667,0.07061646749090177,0.2843075268004487 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004755294805580804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3664,0.46893064,0.93099929,0.71500577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.366390537906508,0.46893765797077924,0.06900070792999853,0.28499423253193856 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.58944735e-17 3.70695253e-17] [ 0.00000000e+00 -1.00000000e+00 5.08042674e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.366390537906508,0.46893765797077924,0.06900070792999853,0.28499423253193856 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004701905559442978 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3541,0.4847264,0.93082001,0.71512494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17704 -3.17704 -1.53999] (Cartesian), [-0.99998613 -0.99998613 -0.99999029] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.354141720711801,0.4847288085819698,0.06918784971448563,0.2848829259993866 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.49228944e-16 2.24622108e-17] [ 0.00000000e+00 -1.00000000e+00 -1.85930067e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.354141720711801,0.4847288085819698,0.06918784971448563,0.2848829259993866 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004699227758566829 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3629,0.48400886,0.93107352,0.71538523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18144 -3.18144 -1.53985] (Cartesian), [-0.99999489 -0.99999489 -0.99999012] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.362942880524451,0.4840057680699394,0.7153902251711184,0.06893147370034103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.50386880e-16 1.00797270e-16] [ 0.00000000e+00 1.00000000e+00 -1.02250325e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.362942880524451,0.4840057680699394,0.7153902251711184,0.06893147370034103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0046964986802612374 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3719,0.48327814,0.9313284,0.71565025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16664e-06 -5.16664e-06 -6.92039e-06] (Cartesian), [-3.05819384e-06 -3.05819384e-06 -1.62170183e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.371874166806996,0.4832746689162457,0.28434819477189877,0.9313268398738324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.72742706e-17 -8.43188251e-18] [ 0.00000000e+00 -1.00000000e+00 -2.03655416e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.371874166806996,0.4832746689162457,0.28434819477189877,0.9313268398738324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004693715384521736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3809,0.48253381,0.93158473,0.71592023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19044 -3.19044 -1.53949] (Cartesian), [-0.99998728 -0.99998728 -0.99999033] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.380941673488833,0.4825351405502322,0.9315921946487082,0.7159276950155193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.34333915e-08 9.99999857e-01 -1.08370529e-08] [-3.43058973e-07 1.00000013e+00 -1.00000012e+00] [-1.00000005e+00 1.00000014e+00 -4.11061813e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [0.0, 1.0, -1.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.380941673488833,0.4825351405502322,0.9315921946487082,0.7159276950155193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004690874724555656 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3902,0.48178461,0.93184261,0.71619545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.59817e-06 -9.59817e-06 -1.85364e-06] (Cartesian), [-2.10411241e-06 -2.10411241e-06 -3.00405060e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.390152009159526,0.48178677787290997,0.7161937466384444,0.0681556833913537 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.49142225e-16 1.41946865e-17] [ 0.00000000e+00 -1.00000000e+00 6.99877848e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.390152009159526,0.48178677787290997,0.7161937466384444,0.0681556833913537 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004687973211011598 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3995,0.48103758,0.93210216,0.71647618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19975 -3.19975 1.53919] (Cartesian), [ 5.52834994e-06 5.52834993e-06 -9.99998060e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.399512412807227,0.48102913721175045,0.2835263065549676,0.9321046454977564 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.85776369e-17 5.42466305e-18] [ 0.00000000e+00 -1.00000000e+00 -2.37263865e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.399512412807227,0.48102913721175045,0.2835263065549676,0.9321046454977564 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00468500668576322 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.409,0.48026213,0.93236356,0.71676276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20449 -3.20449 -1.539 ] (Cartesian), [-0.99999399 -0.99999399 -0.99999195] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.409031590662055,0.4802616714598338,0.9323682420708952,0.7167674494237319 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.03279041e-16 -2.04158108e-17] [ 0.00000000e+00 1.00000000e+00 2.38712381e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.409031590662055,0.4802616714598338,0.9323682420708952,0.7167674494237319 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004681970606229673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4187,0.47948962,0.93262704,0.71705555 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20935 -3.20935 1.53884] (Cartesian), [ 2.85028554e-06 2.85028553e-06 -9.99997004e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.418719232860867,0.4794837670422175,0.282946398301124,0.932628985101412 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.70083699e-07 -9.99999777e-01 -4.69958358e-07] [ 7.04087711e-07 -1.00000025e+00 9.99999866e-01] [ 1.00000033e+00 -1.00000030e+00 -1.52636279e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [0.0, -1.0, 1.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.418719232860867,0.4794837670422175,0.282946398301124,0.932628985101412 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004678860046476345 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4286,0.47868898,0.93289283,0.71735494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82829e-06 -2.82829e-06 -3.07729e+00] (Cartesian), [-9.99987322e-01 -9.99987322e-01 -8.79910469e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.428585858527089,0.4786947603643744,0.28264899086018747,0.9328967608645375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999494e-01 -8.34110739e-07 9.99999820e-01] [-1.00000003e+00 -4.53066046e-07 1.25368709e-07] [-9.99999717e-01 9.99999822e-01 -5.25017597e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.428585858527089,0.4786947603643744,0.28264899086018747,0.9328967608645375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004675669643575275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4386,0.47789892,0.93316118,0.71766137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21929 -3.21929 -1.5385 ] (Cartesian), [-0.999997 -0.999997 -0.99999022] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4386429532469664,0.4778939255136127,0.2823428901624997,0.9331654361067918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.33754246e-17 2.86939271e-18] [0.00000000e+00 1.00000000e+00 4.88999133e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4386429532469664,0.4778939255136127,0.2823428901624997,0.9331654361067918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004672393575319083 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4489,0.47707361,0.93343232,0.7179753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.448902905966417,0.47708048870765035,0.9334323198396355,0.7179753027204183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.87509758e-07 1.00000009e+00 4.28430890e-07] [-5.48658002e-07 1.00000040e+00 -9.99999355e-01] [-9.99999748e-01 9.99999567e-01 9.06730006e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [0.0, 1.0, -1.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.448902905966417,0.47708048870765035,0.9334323198396355,0.7179753027204183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004669025588941967 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4594,0.47625166,0.93370648,0.71829726 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.19085e-06 -4.19085e-06 5.35182e-07] (Cartesian), [-4.74831526e-07 -4.74831526e-07 -1.29760151e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.459379045736782,0.47625361923054343,0.9337058850226805,0.7182966710050303 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.15774487e-17 -8.82814574e-17] [ 0.00000000e+00 1.00000000e+00 -4.06455445e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.459379045736782,0.47625361923054343,0.9337058850226805,0.7182966710050303 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004665558803530874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4701,0.47541769,0.93398386,0.71862781 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83354e-06 -2.83354e-06 -8.16091e-06] (Cartesian), [-3.09107161e-06 -3.09107161e-06 -8.75889462e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.47008583229838,0.4754124243853842,0.2813708637141358,0.9339825419250283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.85628620e-16 2.94167622e-17] [ 0.00000000e+00 -1.00000000e+00 -9.78279668e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.47008583229838,0.4754124243853842,0.2813708637141358,0.9339825419250283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004645144737116411 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5088,0.47254486,0.93702252,0.71982139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25439 -3.25439 -1.53784] (Cartesian), [-0.99998641 -0.99998641 -0.99999192] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.508832591815096,0.4725484511471522,0.7198286160776614,0.06298470847406024 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.54251880e-17 -3.10899839e-17] [ 0.00000000e+00 -1.00000000e+00 -2.80774264e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.508832591815096,0.4725484511471522,0.7198286160776614,0.06298470847406024 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004629070252212504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.608,0.46455811,0.93969163,0.72191212 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30399 -3.30399 1.5349 ] (Cartesian), [ 7.74015855e-06 7.74015852e-06 -9.99992116e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.60803210057867,0.4645523259579506,0.9396968362073578,0.7219173279048885 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.34755640e-08 1.00000021e+00 -1.00000006e+00] [ 1.00000007e+00 8.34755639e-08 -1.00000008e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.60803210057867,0.4645523259579506,0.9396968362073578,0.7219173279048885 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0046283250821520195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6118,0.46426087,0.93930355,0.72210504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.611794033006644,0.4642576262852676,0.06069645186550743,0.27789495711487766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.89200934e-17 -7.81427784e-17] [ 0.00000000e+00 1.00000000e+00 -5.94009815e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.611794033006644,0.4642576262852676,0.06069645186550743,0.27789495711487766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004627565124982696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6156,0.46396396,0.93891123,0.72230086 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.40333e-06 -2.40333e-06 -4.97133e-06] (Cartesian), [-1.98293831e-06 -1.98293831e-06 -7.26565804e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.615587983350529,0.46396104546576994,0.938910330252377,0.7222999603788147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.05868646e-17 -1.46654833e-16] [ 0.00000000e+00 1.00000000e+00 -3.75077737e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.615587983350529,0.46396104546576994,0.938910330252377,0.7222999603788147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004626789512301567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6194,0.4636674,0.93851434,0.72249978 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.3097 -3.3097 1.53459] (Cartesian), [ 2.17607011e-06 2.17607008e-06 -9.99997434e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.61941698591465,0.46366236252866316,0.27750179886575765,0.9385159172905722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.77995064e-16 -1.53707029e-16] [ 0.00000000e+00 1.00000000e+00 -4.38477933e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.61941698591465,0.46366236252866316,0.27750179886575765,0.9385159172905722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004625997066540271 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6233,0.46336418,0.93811255,0.722702 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30442e-06 -3.30442e-06 -5.19065e-06] (Cartesian), [-2.19024035e-06 -2.19024035e-06 -9.97819287e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623283477898265,0.4633614173956272,0.2772969382888226,0.9381114849330956 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.86979819e-07 -1.00000061e+00 1.00000016e+00] [-1.00000015e+00 -2.86979819e-07 1.00000022e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623283477898265,0.4633614173956272,0.2772969382888226,0.9381114849330956 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004625186666678379 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6272,0.46306132,0.93770543,0.72290777 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74069e-06 -1.74069e-06 -5.30129e-06] (Cartesian), [-1.99015351e-06 -1.99015351e-06 -5.25317566e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.627191296537269,0.46305792848477273,0.2770913915391172,0.9377045880223607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.68765381e-17 7.75880553e-17] [ 0.00000000e+00 -1.00000000e+00 1.07774841e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.627191296537269,0.46305792848477273,0.2770913915391172,0.9377045880223607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004617165950359497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6264,0.46583364,0.93702674,0.72298567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.626397020303588,0.46583764668417205,0.2770143264417123,0.9370267357289808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.72025287e-07 9.99999741e-01 -1.00000001e+00] [ 1.00000018e+00 -2.72025287e-07 -9.99999953e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.626397020303588,0.46583764668417205,0.2770143264417123,0.9370267357289808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0046067366439628546 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.624,0.46968599,0.93624115,0.72302384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17357e-06 -4.17357e-06 -3.11119e+00] (Cartesian), [-9.99986852e-01 -9.99986852e-01 -1.26013984e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623979132152268,0.4696924317941797,0.06376280924797181,0.27698012631102986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.48986067e-17 -8.24927384e-17] [ 0.00000000e+00 1.00000000e+00 -1.74911154e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623979132152268,0.4696924317941797,0.06376280924797181,0.27698012631102986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004596179403709611 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6214,0.47366116,0.93543362,0.7230602 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.05516e-06 -6.05516e-06 -3.13629e+00] (Cartesian), [-9.99984080e-01 -9.99984080e-01 -1.82897505e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.621369724202974,0.47366978874322996,0.06457108164415046,0.2769444932452598 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.04233854e-16 -1.20491119e-16] [ 0.00000000e+00 -1.00000000e+00 -8.39096985e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.621369724202974,0.47366978874322996,0.06457108164415046,0.2769444932452598 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004585541374954876 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6185,0.47776687,0.93460794,0.72309216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30924 -3.30924 -1.58105] (Cartesian), [-0.99999179 -0.99999179 -0.99999046] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.618543146447437,0.47776703596712417,0.7230980811785304,0.06539797431707961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.91551054e-17 1.15236749e-16] [ 0.00000000e+00 -1.00000000e+00 -1.46598093e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.618543146447437,0.47776703596712417,0.7230980811785304,0.06539797431707961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004574824432315262 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6154,0.48199655,0.93376567,0.72311688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30769 -3.30769 -1.59429] (Cartesian), [-0.99998516 -0.99998516 -0.99998947] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.615449648927785,0.4819991423457585,0.7231253345489002,0.06624278235954373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.19000488e-16 -2.18392998e-16] [ 0.00000000e+00 1.00000000e+00 -4.33822500e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.615449648927785,0.4819991423457585,0.7231253345489002,0.06624278235954373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004563986772576899 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.612,0.48640351,0.9329061,0.72313096 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.306 -3.306 1.60805] (Cartesian), [ 2.72325740e-06 2.72325735e-06 -9.99998635e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.612009026314627,0.4864008595788584,0.9329074633375251,0.7231323204445912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.04266629e-18 -1.02344818e-16] [ 0.00000000e+00 -1.00000000e+00 1.28345897e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.612009026314627,0.4864008595788584,0.9329074633375251,0.7231323204445912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004552940486988278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6081,0.49103373,0.93202639,0.72312978 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.27854e-07 -8.27854e-07 -2.66597e-06] (Cartesian), [-9.46895172e-07 -9.46895172e-07 -2.50557503e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.608095860727934,0.4910320203783383,0.27686981965206425,0.9320259952750638 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.25261315e-17 1.16340062e-17] [0.00000000e+00 1.00000000e+00 5.78105495e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.608095860727934,0.4910320203783383,0.27686981965206425,0.9320259952750638 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004541539788706952 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6035,0.49599455,0.93112157,0.72310621 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30175 -3.30175 1.63764] (Cartesian), [ 1.98968934e-06 1.98968929e-06 -9.99998517e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.60350979311436,0.4959895459155424,0.2768949431257307,0.9311227232550428 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.82321157e-17 -5.89398163e-17] [ 0.00000000e+00 1.00000000e+00 7.94983476e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.60350979311436,0.4959895459155424,0.2768949431257307,0.9311227232550428 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004529547706567891 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5979,0.50143227,0.93018392,0.72304791 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.29895 -3.29895 -1.65419] (Cartesian), [-0.99999211 -0.99999211 -0.99999828] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.597911334272228,0.5014354363726305,0.2769552889994422,0.9301871216936815 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.24953386e-16 1.45581796e-16] [ 0.00000000e+00 -1.00000000e+00 -7.64628093e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.597911334272228,0.5014354363726305,0.2769552889994422,0.9301871216936815 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004516540308294032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5906,0.5076776,0.9292017,0.72293005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.29529 -3.29529 -1.67295] (Cartesian), [-0.99999582 -0.99999582 -0.99998996] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.590646180309781,0.5076731941024287,0.9292064393372349,0.7229347917122577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.36305404e-17 1.19417271e-18] [ 0.00000000e+00 -1.00000000e+00 -6.40112651e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.590646180309781,0.5076731941024287,0.9292064393372349,0.7229347917122577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004500653554083706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5807,0.51558345,0.92818488,0.72271055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.580701895938959,0.5155800780934124,0.9281848825008665,0.7227105468751893 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.29547735e-07 -9.99999769e-01 1.00000010e+00] [-1.00000043e+00 4.29547735e-07 9.99999998e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.580701895938959,0.5155800780934124,0.9281848825008665,0.7227105468751893 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004395139560144944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6914,0.52503213,0.92976714,0.72748288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.08896e-06 -8.08896e-06 -5.25390e-06] (Cartesian), [-2.70435184e-06 -2.70435184e-06 -2.41773288e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.691359555187231,0.52503137758684,0.27251541659297407,0.9297654342427124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.50013056e-17 7.82835020e-17] [ 0.00000000e+00 -1.00000000e+00 1.82279867e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.691359555187231,0.52503137758684,0.27251541659297407,0.9297654342427124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004244384142030951 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0245,0.50143071,0.93219071,0.74109865 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.31733e-07 -5.31733e-07 -1.33480e-06] (Cartesian), [-4.54654594e-07 -4.54654594e-07 -1.51393893e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0244973413356435,0.5014299496788859,0.7410984477965251,0.06780909246902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.17043720e-17 5.59505193e-17] [ 0.00000000e+00 -1.00000000e+00 -1.66374173e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0244973413356435,0.5014299496788859,0.7410984477965251,0.06780909246902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00424071657860161 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0418,0.50035502,0.93372119,0.74113914 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.88948e-06 -8.88948e-06 -7.75451e-06] (Cartesian), [-3.46327962e-06 -3.46327962e-06 -2.52479085e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.041755552596374,0.5003526721348452,0.741137144088668,0.06627681362256199 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.64393731e-17 6.89762804e-18] [ 0.00000000e+00 1.00000000e+00 -5.54194235e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.041755552596374,0.5003526721348452,0.741137144088668,0.06627681362256199 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004237833880392121 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0577,0.49935531,0.93516205,0.74114415 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.057694693282005,0.4993586105570704,0.25885585178297843,0.9351620477145248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.27136280e-17 2.01834161e-18] [ 0.00000000e+00 -1.00000000e+00 1.52399721e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.057694693282005,0.4993586105570704,0.25885585178297843,0.9351620477145248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423553029139464 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0727,0.49842352,0.93652869,0.74112693 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53634 -3.53634 -1.7626 ] (Cartesian), [-0.99999664 -0.99999664 -0.99999297] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.072729733042633,0.498421265759803,0.9365321590224597,0.7411303939102181 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.44779027e-08 -9.99999884e-01 9.99999974e-01] [-9.99999985e-01 6.44779028e-08 9.99999960e-01] [ 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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.072729733042633,0.498421265759803,0.9365321590224597,0.7411303939102181 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042336723874531156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0871,0.49752367,0.93784186,0.74109355 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54354 -3.54354 -1.763 ] (Cartesian), [-0.99999325 -0.99999325 -0.99999044] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.087147752733277,0.497522277697293,0.9378472926055199,0.7410989898948552 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.32516277e-16 1.92838117e-16] [ 0.00000000e+00 1.00000000e+00 6.77802330e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.087147752733277,0.497522277697293,0.9378472926055199,0.7410989898948552 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423217364250209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1011,0.49665545,0.93911763,0.74104739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55054 -3.55054 1.7634 ] (Cartesian), [ 7.39222458e-06 7.39222451e-06 -9.99991497e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1011403825439485,0.4966495038124447,0.2589579100276579,0.9391229253933648 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.74294431e-16 1.25961908e-16] [ 0.00000000e+00 -1.00000000e+00 2.91124977e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1011403825439485,0.4966495038124447,0.2589579100276579,0.9391229253933648 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004230974054115881 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1148,0.49579749,0.94036885,0.74099051 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55739 -3.55739 -1.76375] (Cartesian), [-0.9999954 -0.9999954 -0.99999071] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1148461286402895,0.4957942316153639,0.940373483954704,0.7409951373961237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.00658550e-16 3.42097164e-17] [ 0.00000000e+00 1.00000000e+00 -1.01990562e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1148461286402895,0.4957942316153639,0.940373483954704,0.7409951373961237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004230030263426368 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1284,0.49494978,0.94160621,0.74092425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.65728e-06 -5.65728e-06 -2.78268e-06] (Cartesian), [-1.58232854e-06 -1.58232854e-06 -1.58725729e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.128371713616152,0.494949792193502,0.058392733102649676,0.259074697557234 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.94939137e-16 6.79191873e-17] [ 0.00000000e+00 1.00000000e+00 1.54559880e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.128371713616152,0.494949792193502,0.058392733102649676,0.259074697557234 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042293101559047015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1418,0.49410513,0.94283885,0.7408495 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.141802557964161,0.4941108780615797,0.9428388534168674,0.7408495016415886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.62600576e-17 4.48359490e-17] [ 0.00000000e+00 1.00000000e+00 -8.07582668e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.141802557964161,0.4941108780615797,0.9428388534168674,0.7408495016415886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228789449835215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1552,0.49327762,0.94407502,0.74076686 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.5776 -3.5776 1.76474] (Cartesian), [ 1.80286326e-06 1.80286319e-06 -9.99998444e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.15521113645177,0.4932730424986965,0.05592609779516785,0.25923425596966365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.13542347e-16 -2.86433250e-16] [ 0.00000000e+00 1.00000000e+00 -2.35809863e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.15521113645177,0.4932730424986965,0.05592609779516785,0.25923425596966365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228449909657507 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1687,0.49243238,0.94532224,0.74067671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.15948e-06 -8.15948e-06 -3.85330e-06] (Cartesian), [-2.22977707e-06 -2.22977707e-06 -2.27643127e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.168659202616453,0.49243249486778323,0.054676254965574794,0.2593217835808017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.79059127e-17 -8.37378354e-17] [ 0.00000000e+00 -1.00000000e+00 -2.10525997e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.168659202616453,0.49243249486778323,0.054676254965574794,0.2593217835808017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228278796433941 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1822,0.49159032,0.94658738,0.74057925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.182199525683681,0.4915860552454108,0.7405792483036203,0.05341262009648928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.89061394e-17 1.65397728e-16] [ 0.00000000e+00 -1.00000000e+00 -5.49790225e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.182199525683681,0.4915860552454108,0.7405792483036203,0.05341262009648928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228266235037238 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1959,0.49072388,0.94787722,0.74047458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.80743e-06 -3.80743e-06 -3.53119e+00] (Cartesian), [-9.99986217e-01 -9.99986217e-01 -1.05822484e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.195880962857592,0.49073081627441395,0.7404788178905417,0.05212702036197969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.80394483e-17 -1.99660518e-17] [ 0.00000000e+00 1.00000000e+00 -1.95610768e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.195880962857592,0.49073081627441395,0.7404788178905417,0.05212702036197969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228406857945372 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2097,0.48986782,0.94919789,0.74036268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60484 -3.60484 -1.7659 ] (Cartesian), [-0.999996 -0.999996 -0.99999118] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.209743613104644,0.4898644530378568,0.259641591471665,0.9492021676571007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.66353567e-18 4.67496624e-19] [ 0.00000000e+00 -1.00000000e+00 1.72444296e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.209743613104644,0.4898644530378568,0.259641591471665,0.9492021676571007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228699508621807 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2238,0.48898087,0.95055461,0.74024347 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6119 -3.6119 -1.76614] (Cartesian), [-0.99999014 -0.99999014 -0.99999751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.223817993975305,0.4889853114338376,0.7402475915695728,0.049449513362099795 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.57412278e-17 -1.33994062e-17] [ 0.00000000e+00 1.00000000e+00 -3.47719411e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.223817993975305,0.4889853114338376,0.7402475915695728,0.049449513362099795 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004229146625654239 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2381,0.48809771,0.95195138,0.74011681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.61905 -3.61905 1.76644] (Cartesian), [ 2.43679241e-06 2.43679234e-06 -9.99996917e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.238122315504745,0.48809256327499395,0.2598850286117399,0.9519532153923478 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.79994059e-17 -1.01216769e-16] [ 0.00000000e+00 -1.00000000e+00 -3.91483420e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.238122315504745,0.48809256327499395,0.2598850286117399,0.9519532153923478 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042297554537976895 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2527,0.48718408,0.95338995,0.73998254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.79460e-06 -8.79460e-06 -5.59277e-07] (Cartesian), [-1.37088712e-06 -1.37088712e-06 -2.42520808e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.252656026992859,0.48718664824028574,0.2600161936989749,0.9533886838323353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.83591986e-17 -5.46219747e-17] [ 0.00000000e+00 1.00000000e+00 3.22086307e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.252656026992859,0.48718664824028574,0.2600161936989749,0.9533886838323353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004230536505722147 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2674,0.48626744,0.95487023,0.7398405 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6337 -3.6337 -1.76695] (Cartesian), [-0.9999979 -0.9999979 -0.99999949] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.267403690179285,0.4862689851004995,0.7398413664147685,0.04513064205152961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.86726689e-16 1.59057057e-16] [ 0.00000000e+00 -1.00000000e+00 1.59057057e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.267403690179285,0.4862689851004995,0.7398413664147685,0.04513064205152961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004231495048750931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2824,0.48533451,0.95639767,0.73969039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87476e-06 -2.87477e-06 -3.53440e+00] (Cartesian), [-9.99994042e-01 -9.99994042e-01 -7.89511885e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.282385626174878,0.4853385462682342,0.739692113949064,0.04360405448082383 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.49225650e-18 -1.34232730e-16] [ 0.00000000e+00 1.00000000e+00 2.46439702e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.282385626174878,0.4853385462682342,0.739692113949064,0.04360405448082383 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423329877086409 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2933,0.48467772,0.95731911,0.73954574 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25678e-06 -2.25678e-06 -5.30088e-06] (Cartesian), [-1.80902781e-06 -1.80902781e-06 -6.18864846e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.293288716119439,0.48467483579380144,0.9573182998795658,0.7395449331496882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.54736503e-17 4.08915748e-17] [ 0.00000000e+00 -1.00000000e+00 -2.33422606e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.293288716119439,0.48467483579380144,0.9573182998795658,0.7395449331496882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423607102612272 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2986,0.48436686,0.95738957,0.73941465 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.298611767838387,0.4843729134729382,0.9573895734580924,0.7394146500690888 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.63584127e-07 -1.00000047e+00 9.99999851e-01] [-9.99999259e-01 -7.63584127e-07 1.00000001e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.298611767838387,0.4843729134729382,0.9573895734580924,0.7394146500690888 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004238984497972448 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3035,0.48409667,0.9573822,0.73928215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.79962e-06 -3.79962e-06 -3.53560e+00] (Cartesian), [-9.99996387e-01 -9.99996387e-01 -1.04049562e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.303481001903458,0.4840999262431072,0.9573830618362456,0.7392830036105376 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.26189887e-07 -1.00000076e+00 9.99999919e-01] [-9.99999301e-01 -9.26189887e-07 1.00000011e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.303481001903458,0.4840999262431072,0.9573830618362456,0.7392830036105376 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00424199058426651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3082,0.48384007,0.95734422,0.73914728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6541 -3.6541 1.76799] (Cartesian), [ 1.76308424e-06 1.76308417e-06 -9.99998753e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.308209116812025,0.4838356273182787,0.2608537186275932,0.9573452236138995 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.10975723e-16 -7.36178460e-17] [ 0.00000000e+00 -1.00000000e+00 -5.05164425e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.308209116812025,0.4838356273182787,0.2608537186275932,0.9573452236138995 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004245077188211357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3129,0.48357013,0.95728857,0.73900976 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19378e-06 -3.19378e-06 -3.53630e+00] (Cartesian), [-9.99993890e-01 -9.99993890e-01 -8.73466607e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.312884031103252,0.4835743512081163,0.2609919838188479,0.9572903106263015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.54766112e-16 2.28987359e-16] [ 0.00000000e+00 1.00000000e+00 2.91679207e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.312884031103252,0.4835743512081163,0.2609919838188479,0.9572903106263015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042482398900346606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3175,0.48332081,0.95722084,0.73886941 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65874 -3.65874 1.76834] (Cartesian), [ 6.03223030e-06 6.03223024e-06 -9.99991060e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.317545419010336,0.48331356313881607,0.2611355772715651,0.9572258328305803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.94174523e-16 -2.34899667e-17] [ 0.00000000e+00 -1.00000000e+00 7.78575200e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.317545419010336,0.48331356313881607,0.2611355772715651,0.9572258328305803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00425147749798612 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3222,0.48305154,0.95714401,0.73872611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6611 -3.6611 -1.7685] (Cartesian), [-0.9999975 -0.9999975 -0.9999978] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.322216132554275,0.48305182452858714,0.9571455727336073,0.738727671644791 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.72330869e-08 9.99999798e-01 -9.99999860e-01] [ 9.99999676e-01 7.72330869e-08 -9.99999876e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.322216132554275,0.48305182452858714,0.9571455727336073,0.738727671644791 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004254789979637752 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3269,0.48278262,0.95705984,0.73857973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.32691124408241,0.48278818659299316,0.0429401628205453,0.2614202688672105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.64976228e-07 9.99999370e-01 -9.99999867e-01] [ 9.99999948e-01 -3.64976228e-07 -9.99999791e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.32691124408241,0.48278818659299316,0.0429401628205453,0.2614202688672105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004258178413306592 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3316,0.48252769,0.95696943,0.73843017 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66579 -3.66579 1.76885] (Cartesian), [ 7.27317744e-06 7.27317738e-06 -9.99991584e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331641701601115,0.48252198566693955,0.956974659421117,0.7384354039820005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.93111693e-17 -8.24918897e-17] [ 0.00000000e+00 1.00000000e+00 8.07415776e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331641701601115,0.48252198566693955,0.956974659421117,0.7384354039820005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004261644585041794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3364,0.48225288,0.95687352,0.73827731 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6682 -3.6682 -1.769 ] (Cartesian), [-0.99999796 -0.99999796 -0.99999775] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.336416533484132,0.4822526744707785,0.04312791313368777,0.2617241214906545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.46860030e-16 4.69471112e-17] [ 0.00000000e+00 -1.00000000e+00 1.85151064e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.336416533484132,0.4822526744707785,0.04312791313368777,0.2617241214906545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004265190497887736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3412,0.48197842,0.95677261,0.73812102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67059 -3.67059 -1.76914] (Cartesian), [-0.99998849 -0.99998849 -0.9999914 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.341243156868151,0.48197981329784473,0.9567793176705275,0.7381277265031405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.44367217e-07 9.99999849e-01 -9.99999752e-01] [ 9.99999303e-01 3.44367217e-07 -9.99999824e-01] [ 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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.341243156868151,0.48197981329784473,0.9567793176705275,0.7381277265031405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004268818575694382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3461,0.48171138,0.95666706,0.73796118 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67304 -3.67304 1.76934] (Cartesian), [ 7.25281923e-06 7.25281916e-06 -9.99993408e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3461284265176765,0.4817029857548182,0.2620434312541663,0.9566716767069594 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.69692166e-17 -1.59259262e-17] [ 0.00000000e+00 1.00000000e+00 2.30082460e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3461284265176765,0.4817029857548182,0.2620434312541663,0.9566716767069594 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004272531869521945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3511,0.48142455,0.95655709,0.73779764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.24625e-06 -4.24625e-06 -6.05464e-06] (Cartesian), [-2.28848451e-06 -2.28848451e-06 -1.15527262e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.35107876874444,0.48142182224201213,0.26220120832298854,0.9565559406370048 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.86733205e-17 2.42341422e-17] [ 0.00000000e+00 -1.00000000e+00 2.98686220e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.35107876874444,0.48142182224201213,0.26220120832298854,0.9565559406370048 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004276333552461981 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3561,0.4811381,0.95644285,0.73763025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.356100229544492,0.48113596724151425,0.9564428516228689,0.7376302524778762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000032e+00 -7.37845984e-07 -9.99999651e-01] [ 9.99999871e-01 -3.83457206e-07 6.30836307e-07] [ 1.00000017e+00 -1.00000029e+00 5.97961762e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.356100229544492,0.48113596724151425,0.9564428516228689,0.7376302524778762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004280227213223278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3612,0.48084551,0.95632442,0.73745885 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.05626e-07 -2.05626e-07 -7.48864e-07] (Cartesian), [-2.39501399e-07 -2.39501399e-07 -5.58675294e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3611989718696185,0.48084506850293574,0.26254105315726717,0.9563243207641696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.93571431e-17 6.51775678e-17] [ 0.00000000e+00 1.00000000e+00 -4.51295136e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3611989718696185,0.48084506850293574,0.26254105315726717,0.9563243207641696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284217024204978 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3664,0.48054681,0.95620184,0.73728324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74414e-06 -3.74414e-06 1.06145e-06] (Cartesian), [-2.08421338e-07 -2.08421338e-07 -1.01654798e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.366381279294056,0.4805487517187786,0.9562014310192902,0.7372828330660937 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.44968153e-16 -1.32517824e-16] [ 0.00000000e+00 1.00000000e+00 -3.18634925e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.366381279294056,0.4805487517187786,0.9562014310192902,0.7372828330660937 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428830734044844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3717,0.48024201,0.9560751,0.73710324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.30584e-06 -9.30584e-06 2.37472e-06] (Cartesian), [-5.91596934e-07 -5.91596934e-07 -2.52476328e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.371653470777283,0.48024665195294175,0.7371022003256995,0.043923862407462044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.52068227e-16 -1.34948114e-16] [ 0.00000000e+00 -1.00000000e+00 -1.58545477e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.371653470777283,0.48024665195294175,0.7371022003256995,0.043923862407462044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004292503034878415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.377,0.47993764,0.95594415,0.73691863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6885 -3.6885 -1.77025] (Cartesian), [-0.99999622 -0.99999622 -0.99999699] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.377022188672503,0.47993838273188805,0.9559464125666985,0.7369208888344851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.16454233e-17 2.61763650e-17] [0.00000000e+00 1.00000000e+00 2.61763650e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.377022188672503,0.47993838273188805,0.9559464125666985,0.7369208888344851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004296809682678509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3825,0.47962072,0.95580891,0.73672916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.0689e-06 -1.0689e-06 -3.5408e+00] (Cartesian), [-9.99995014e-01 -9.99995014e-01 -2.89576911e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.382494655497933,0.47962353275015385,0.26327240599045754,0.9558104715941349 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.60052422e-07 1.00000045e+00 -9.99999893e-01] [ 9.99999397e-01 6.60052422e-07 -1.00000003e+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, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.382494655497933,0.47962353275015385,0.26327240599045754,0.9558104715941349 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301233217299216 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3881,0.47929779,0.95566925,0.73653458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.3299e-06 -4.3299e-06 -3.5411e+00] (Cartesian), [-9.99995456e-01 -9.99995456e-01 -1.17213159e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3880783505219005,0.4793016529555647,0.044331870739966174,0.2634665440660997 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.75489259e-17 1.27217527e-16] [0.00000000e+00 1.00000000e+00 1.27217527e-16] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3880783505219005,0.4793016529555647,0.044331870739966174,0.2634665440660997 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004305780265405423 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3938,0.47896887,0.95552504,0.7363346 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.72316e-06 -3.72316e-06 -3.54140e+00] (Cartesian), [-9.99995903e-01 -9.99995903e-01 -1.00710578e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.393781384189003,0.4789722751620822,0.9555260725964033,0.7363356292608751 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.25755981e-17 -6.44304761e-17] [ 0.00000000e+00 1.00000000e+00 -1.72092309e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.393781384189003,0.4789722751620822,0.9555260725964033,0.7363356292608751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004310458174588981 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3996,0.47863398,0.95537609,0.7361289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6998 -3.6998 -1.77085] (Cartesian), [-0.99999736 -0.99999736 -0.9999983 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.399612550353209,0.47863488537881266,0.9553775392734937,0.7361303454416215 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.21062696e-17 3.08126589e-17] [ 0.00000000e+00 -1.00000000e+00 3.08126589e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.399612550353209,0.47863488537881266,0.9553775392734937,0.7361303454416215 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043152751618007554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4056,0.4782867,0.95522219,0.73591712 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70035e-06 -3.70035e-06 1.51849e-06] (Cartesian), [-7.09615663e-08 -7.09615663e-08 -9.99340835e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.405581498258059,0.47828892016316277,0.9552218303788736,0.7359167675085239 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.56722670e-17 -3.46528137e-17] [ 0.00000000e+00 1.00000000e+00 1.17578634e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.405581498258059,0.47828892016316277,0.9552218303788736,0.7359167675085239 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00432024039935515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4117,0.47793354,0.95506307,0.73569888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 7.66054e-14 -1.85629e-14 -4.59632e-15] (Cartesian), [-3.80209256e-15 9.03818899e-15 7.83120054e-15] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4116988468481475,0.47793375238993935,0.2643011221787237,0.9550630689116026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.06591249e-07 1.00000086e+00 -7.17255562e-07] [-2.70206615e-07 1.00000076e+00 -1.00000102e+00] [-1.00000002e+00 1.00000034e+00 -1.56002213e-07]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [0.0, 1.0, -1.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4116988468481475,0.47793375238993935,0.2643011221787237,0.9550630689116026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004325364153848208 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.418,0.47756808,0.95489844,0.73547372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.73159e-06 -4.73159e-06 -1.34560e-06] (Cartesian), [-1.01768929e-06 -1.01768929e-06 -1.27570911e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.417976342049737,0.47756869611071345,0.045100793170380064,0.26452551955278847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.27531850e-16 -6.77424849e-17] [ 0.00000000e+00 1.00000000e+00 8.15089406e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.417976342049737,0.47756869611071345,0.045100793170380064,0.26452551955278847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004330657958920872 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4244,0.47719681,0.95472796,0.73524114 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71219 -3.71219 1.77145] (Cartesian), [ 5.35748654e-06 5.35748648e-06 -9.99993664e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.424427040946045,0.4771929828602941,0.954731862072702,0.7352450390143954 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.83061700e-17 1.08645898e-16] [0.00000000e+00 1.00000000e+00 1.08645898e-16] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.424427040946045,0.4771929828602941,0.954731862072702,0.7352450390143954 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004336134871668992 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4311,0.47680693,0.95455124,0.73500059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87830e-06 -6.87830e-06 -5.03369e-06] (Cartesian), [-2.34628643e-06 -2.34628643e-06 -1.85122844e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.431065608484478,0.4768057497750249,0.26499801056055416,0.9545498387486784 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.02601457e-16 -1.13551859e-16] [ 0.00000000e+00 -1.00000000e+00 2.60895454e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.431065608484478,0.4768057497750249,0.26499801056055416,0.9545498387486784 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004341809760326331 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4379,0.47641135,0.9543678,0.73475142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.437908631759215,0.4764060199029467,0.9543678041232859,0.7347514221999922 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000076e+00 6.32664139e-07 9.99999459e-01] [-1.00000071e+00 9.03606817e-07 -8.03899035e-07] [-9.99999955e-01 1.00000025e+00 -1.48579590e-07]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.437908631759215,0.4764060199029467,0.9543678041232859,0.7347514221999922 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043476996170397535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.445,0.47599731,0.95417713,0.73449291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.00041e-06 -5.00042e-06 -9.27354e-06] (Cartesian), [-3.28851964e-06 -3.28851829e-06 -1.34329934e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.444974997924942,0.47599268046258725,0.045821327198947534,0.26550555054044733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.59012850e-17 -2.78292854e-18] [ 0.00000000e+00 -1.00000000e+00 -2.78292854e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.444974997924942,0.47599268046258725,0.045821327198947534,0.26550555054044733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043538241682385265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4523,0.47555788,0.95397859,0.73422419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71656e-06 -2.71656e-06 -3.54399e+00] (Cartesian), [-9.99985554e-01 -9.99985554e-01 -7.29054104e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.452286417222167,0.4755644495613048,0.9539831658364519,0.7342287610833902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.81816615e-17 1.37722258e-17] [ 0.00000000e+00 -1.00000000e+00 -2.05617375e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.452286417222167,0.4755644495613048,0.9539831658364519,0.7342287610833902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360206193074546 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4599,0.47511361,0.95377147,0.73394429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.40200e-06 -6.40200e-06 -3.54429e+00] (Cartesian), [-9.99989196e-01 -9.99989196e-01 -1.71638426e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.45986799002415,0.47511984660614287,0.04623155887392911,0.2660587370427052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.68179713e-17 -3.31813846e-16] [ 0.00000000e+00 -1.00000000e+00 3.42074817e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.45986799002415,0.47511984660614287,0.04623155887392911,0.2660587370427052 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004366872490451626 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4677,0.47465753,0.9535549,0.73365206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73384 -3.73384 -1.7723 ] (Cartesian), [-0.99999249 -0.99999249 -0.99999075] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.467749113473094,0.47465713596344394,0.046450686894695746,0.26635352499753373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.97270870e-18 4.02983699e-17] [ 0.00000000e+00 -1.00000000e+00 5.58690279e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.467749113473094,0.47465713596344394,0.046450686894695746,0.26635352499753373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004373854839331143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.476,0.47417068,0.95332786,0.73334613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08547e-06 -7.08547e-06 1.99984e-06] (Cartesian), [-3.83622581e-07 -3.83622581e-07 -1.89553333e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.475964572640795,0.47417426453118916,0.26665310987358115,0.953327100470341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.65325869e-16 1.30975596e-17] [ 0.00000000e+00 -1.00000000e+00 -3.84977166e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.475964572640795,0.47417426453118916,0.26665310987358115,0.953327100470341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004381191362241679 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4846,0.47366593,0.95308912,0.73302486 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.80230e-06 -8.80230e-06 8.45919e-08] (Cartesian), [-1.15220078e-06 -1.15220078e-06 -2.35212350e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.484555988492622,0.473668771813353,0.04690971627418223,0.2669739734670653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.20792600e-17 -3.23097076e-17] [ 0.00000000e+00 1.00000000e+00 5.26606420e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.484555988492622,0.473668771813353,0.04690971627418223,0.2669739734670653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004388928176829998 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4936,0.47313708,0.95283717,0.73268626 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.28201e-06 -5.28201e-06 -1.58591e-06] (Cartesian), [-1.15217518e-06 -1.15217518e-06 -1.40974395e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4935735899307465,0.47313768932464356,0.04716197615746672,0.26731288282992005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.14642143e-07 -9.99999901e-01 1.00000016e+00] [-1.00000056e+00 4.14642143e-07 1.00000007e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4935735899307465,0.47313768932464356,0.04716197615746672,0.26731288282992005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004397122979752235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5031,0.472578,0.95257015,0.73232786 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94649e-06 -3.94649e-06 -2.90835e-06] (Cartesian), [-1.34620994e-06 -1.34620994e-06 -1.05196529e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.503080267529148,0.47257730473473764,0.9525693505136664,0.7323270644717392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.62763482e-07 -1.00000056e+00 1.00000000e+00] [-9.99999663e-01 -5.62763482e-07 1.00000011e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.503080267529148,0.47257730473473764,0.9525693505136664,0.7323270644717392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004405849027753793 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5132,0.47198264,0.95228568,0.73194651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.86678e-06 -8.86678e-06 -3.77568e-06] (Cartesian), [-2.24491444e-06 -2.24491444e-06 -2.36033443e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.513155666115559,0.47198291237779555,0.04771278783878916,0.2680519551251155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.20264013e-17 1.21417247e-16] [ 0.00000000e+00 -1.00000000e+00 -2.69001760e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.513155666115559,0.47198291237779555,0.04771278783878916,0.2680519551251155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004415198483242101 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5239,0.47135129,0.95198073,0.73153825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.523899846019435,0.47134859772091936,0.26846175407114925,0.9519807341249846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.03442292e-17 4.47484263e-17] [ 0.00000000e+00 1.00000000e+00 -1.02159651e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.523899846019435,0.47134859772091936,0.26846175407114925,0.9519807341249846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004425295999473593 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5354,0.47067176,0.95165126,0.73109772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.76769 -3.76769 -1.77335] (Cartesian), [-0.99999801 -0.99999801 -0.99999095] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.53544817256859,0.47066636748377644,0.26890596064335226,0.951654934699997 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.63979003e-17 -9.21199797e-17] [ 0.00000000e+00 -1.00000000e+00 -7.36851913e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.53544817256859,0.47066636748377644,0.26890596064335226,0.951654934699997 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00443631299388047 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.548,0.46992581,0.95129164,0.73061757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.67297e-06 -2.67297e-06 -2.11957e-06] (Cartesian), [-9.51698939e-07 -9.51698939e-07 -7.08260396e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.547986635151895,0.46992523801083647,0.9512910894090563,0.7306170134890266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.17665166e-17 1.65336978e-16] [ 0.00000000e+00 -1.00000000e+00 1.73613541e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.547986635151895,0.46992523801083647,0.9512910894090563,0.7306170134890266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044484969435117545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5618,0.46910788,0.9508938,0.73008717 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27498e-06 -3.27498e-06 7.08896e-07] (Cartesian), [-2.33255425e-07 -2.33255425e-07 -8.66192465e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.561783625098775,0.4691093645801968,0.9508934363815575,0.7300868066294961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.02672011e-16 6.16696402e-17] [ 0.00000000e+00 1.00000000e+00 -4.93526623e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.561783625098775,0.4691093645801968,0.9508934363815575,0.7300868066294961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004462229488237412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5773,0.46818788,0.95044525,0.72949017 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.42468e-06 -9.42468e-06 -3.54759e+00] (Cartesian), [-9.99990863e-01 -9.99990863e-01 -2.48762451e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5772528766043905,0.46819432900990554,0.2705120504590752,0.9504474701266847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.43824188e-17 3.90960113e-17] [ 0.00000000e+00 -1.00000000e+00 2.22426661e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5772528766043905,0.46819432900990554,0.2705120504590752,0.9504474701266847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004478156095235943 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5951,0.46714329,0.94992488,0.72879887 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.595093922662428,0.46713886360630635,0.9499248768727502,0.7287988675782711 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.29632450e-08 -1.00000040e+00 1.00000018e+00] [-1.00000033e+00 -4.29632449e-08 1.00000019e+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, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.595093922662428,0.46713886360630635,0.9499248768727502,0.7287988675782711 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044975454813377495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6167,0.46585792,0.94929115,0.7279589 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.72648e-06 -3.72648e-06 -3.54830e+00] (Cartesian), [-9.99994372e-01 -9.99994372e-01 -9.78504895e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.616681367608865,0.4658619066727159,0.9492927023688127,0.7279604462173654 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.01995191e-07 -1.00000041e+00 5.95002743e-07] [ 5.98186751e-07 -1.00000074e+00 1.00000073e+00] [ 9.99999876e-01 -1.00000016e+00 1.41315831e-07]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [0.0, -1.0, 1.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.616681367608865,0.4658619066727159,0.9492927023688127,0.7279604462173654 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004523714010316269 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6456,0.46414931,0.94843553,0.72682816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.8228 -3.8228 -1.77435] (Cartesian), [-0.99999642 -0.99999642 -0.99999902] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.645607475442622,0.4641517259251975,0.27317335526322606,0.9484370512288214 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.07625887e-17 5.74799820e-17] [ 0.00000000e+00 1.00000000e+00 -5.05061009e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.645607475442622,0.4641517259251975,0.27317335526322606,0.9484370512288214 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004901657699538426 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=8.0595,0.44036231,0.93667996,0.71086884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.02974 -4.02974 1.77454] (Cartesian), [ 5.76914097e-06 5.76914086e-06 -9.99992664e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=8.059539122604505,0.44035583559817953,0.2891355332236596,0.9366843243941159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.47333086e-17 1.65475113e-16] [ 0.00000000e+00 -1.00000000e+00 -4.82138087e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=8.059539122604505,0.44035583559817953,0.2891355332236596,0.9366843243941159 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --parameter_symbols_only