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=6.363276875383477,0.45873774221223274,0.28449295015350007,0.9287991987895663 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.00020104442365735022 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=6.363276875383477,0.45873774221223274,0.28449295015350007,0.9287991987895663 --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 0.004796517960176942 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3605,0.45744831,0.28453238,0.92867974 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18025 -3.18025 -1.4548 ] (Cartesian), [-0.99999964 -0.99999964 -0.99999981] (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=6.360501220478845,0.45744846404749967,0.2845325664452445,0.9286799230269134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.24596572e-07 -1.00000052e+00 9.99999998e-01] [-9.99999671e-01 -5.24596572e-07 1.00000010e+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=6.360501220478845,0.45744846404749967,0.2845325664452445,0.9286799230269134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004797190654951629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3602,0.45729694,0.284537,0.92866502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.49997e-06 -7.49997e-06 -7.48226e-06] (Cartesian), [-3.75179295e-06 -3.75179295e-06 -2.35842087e-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=6.360162500160575,0.45729375411908263,0.2845349672952465,0.9286629789031067 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.43482151e-07 -1.00000024e+00 1.00000024e+00] [-1.00000063e+00 2.43482151e-07 1.00000020e+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=6.360162500160575,0.45729375411908263,0.2845349672952465,0.9286629789031067 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004797943183716086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3598,0.45712129,0.28454217,0.92864853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43812e-06 -3.43812e-06 -2.18445e-06] (Cartesian), [-1.29199929e-06 -1.29199929e-06 -1.08120673e-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=6.359782809422368,0.4571208082108432,0.7154570343918459,0.07135068299692016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.96470482e-17 4.83990746e-17] [ 0.00000000e+00 -1.00000000e+00 -2.78057547e-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=6.359782809422368,0.4571208082108432,0.7154570343918459,0.07135068299692016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0047987845298488934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3594,0.4569299,0.28454796,0.92863004 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.58651e-06 -8.58651e-06 -6.78410e-06] (Cartesian), [-3.68491941e-06 -3.68491941e-06 -2.70043336e-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=6.359357067442401,0.45692765082288633,0.07136782931239335,0.2845458326357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.60253981e-17 -9.94522036e-18] [ 0.00000000e+00 1.00000000e+00 1.79910715e-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=6.359357067442401,0.45692765082288633,0.07136782931239335,0.2845458326357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004799724754813836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3589,0.45671421,0.28455443,0.92860933 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.0471e-06 -4.0471e-06 -4.6084e-06] (Cartesian), [-2.22326649e-06 -2.22326649e-06 -1.27289716e-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=6.35887976450455,0.45671203978002445,0.2845532688862453,0.9286081613255519 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.58810329e-17 -1.23406215e-16] [ 0.00000000e+00 -1.00000000e+00 1.12416452e-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=6.35887976450455,0.45671203978002445,0.2845532688862453,0.9286081613255519 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004800774940043856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3583,0.45647421,0.28456167,0.92858611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17914 -3.17914 -1.4512 ] (Cartesian), [-0.99999434 -0.99999434 -0.99998982] (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=6.358344722381439,0.4564715231659235,0.7154436062410192,0.07141916647216928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.18225588e-17 -2.35356514e-17] [ 0.00000000e+00 -1.00000000e+00 -2.44174637e-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=6.358344722381439,0.4564715231659235,0.7154436062410192,0.07141916647216928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004801947268167332 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3577,0.45620271,0.28456976,0.9285601 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17884 -3.17884 -1.45019] (Cartesian), [-0.99998712 -0.99998712 -0.99998977] (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=6.357745021372845,0.45620342607226916,0.2845774672303373,0.9285678037641241 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.25704997e-17 -1.02824706e-16] [ 0.00000000e+00 -1.00000000e+00 -2.02899573e-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=6.357745021372845,0.45620342607226916,0.2845774672303373,0.9285678037641241 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004803255135659712 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3571,0.4558997,0.2845788,0.92853097 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.39571e-06 -5.39571e-06 -2.89820e+00] (Cartesian), [-9.99993889e-01 -9.99993889e-01 -1.69754539e-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=6.357073021461667,0.4559048105216266,0.07147050605439856,0.28458027514928785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.42797495e-17 -1.42232681e-16] [ 0.00000000e+00 1.00000000e+00 9.35545267e-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=6.357073021461667,0.4559048105216266,0.07147050605439856,0.28458027514928785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048047131510091665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3563,0.4555795,0.2845889,0.92849834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17815 -3.17815 1.44789] (Cartesian), [ 4.23066798e-06 4.23066799e-06 -9.99996826e-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=6.356320175642993,0.45557250255055254,0.07150413225164272,0.2845913636167776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.87736753e-07 -1.00000078e+00 1.00000015e+00] [-9.99999988e-01 -4.87736753e-07 1.00000024e+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=6.356320175642993,0.45557250255055254,0.07150413225164272,0.2845913636167776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004806337289118557 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3555,0.45519629,0.28460015,0.9284618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.60667e-06 -4.60667e-06 -2.89299e+00] (Cartesian), [-9.99986012e-01 -9.99986012e-01 -1.44966932e-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=6.355476966648505,0.45520306044541303,0.9284659775563675,0.7154040279389773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000023e+00 3.08495320e-07 1.00000014e+00] [-1.00000033e+00 5.82221655e-07 1.85940779e-07] [-9.99999918e-01 9.99999816e-01 5.09991078e-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=6.355476966648505,0.45520306044541303,0.9284659775563675,0.7154040279389773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004808144942358584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3545,0.45479581,0.2846127,0.92842089 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17724 -3.17724 -1.445 ] (Cartesian), [-0.9999966 -0.9999966 -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=6.354532742198811,0.4547927852740685,0.7153912000155045,0.07158301187490257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.89800522e-17 7.09410400e-18] [ 0.00000000e+00 1.00000000e+00 -1.23727154e-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=6.354532742198811,0.4547927852740685,0.7153912000155045,0.07158301187490257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004810154976263076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3535,0.45433226,0.28462667,0.9283751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.85113e-06 -4.85113e-06 -2.88660e+00] (Cartesian), [-9.99992616e-01 -9.99992616e-01 -1.52707910e-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=6.3534757443554035,0.4543376938986702,0.07162685598046432,0.2846286255093329 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.07592543e-16 1.14952854e-16] [ 0.00000000e+00 1.00000000e+00 2.52616977e-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=6.3534757443554035,0.4543376938986702,0.07162685598046432,0.2846286255093329 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004812387733832042 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3523,0.45383562,0.28464222,0.92832386 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.42103e-06 -1.42103e-06 -3.27408e-06] (Cartesian), [-1.35939968e-06 -1.35939968e-06 -4.47406952e-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=6.352292894852783,0.45383355054052776,0.07167553520063395,0.28464162168131546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.76351541e-17 -3.06389918e-18] [ 0.00000000e+00 -1.00000000e+00 1.42080371e-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=6.352292894852783,0.45383355054052776,0.07167553520063395,0.28464162168131546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004814865028604268 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.351,0.4532672,0.2846595,0.92826653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.06444e-06 -6.06444e-06 -2.87869e+00] (Cartesian), [-9.99983104e-01 -9.99983104e-01 -1.90976821e-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=6.350969677804786,0.45327588291394827,0.9282715289347621,0.7153454907761982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.40344316e-16 1.31700038e-16] [ 0.00000000e+00 -1.00000000e+00 1.28464453e-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=6.350969677804786,0.45327588291394827,0.9282715289347621,0.7153454907761982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00481761022695937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3495,0.45266556,0.28467868,0.92820241 --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=6.349490112492428,0.4526599633372531,0.9282024097221355,0.7153213165104606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999740e-01 -2.47918473e-09 9.99999451e-01] [-9.99999736e-01 -2.69944179e-09 -2.67622555e-07] [-9.99999660e-01 9.99999774e-01 -5.70807832e-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=6.349490112492428,0.4526599633372531,0.9282024097221355,0.7153213165104606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048206482351054805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3478,0.45198336,0.28469994,0.9281307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17389 -3.17389 -1.43455] (Cartesian), [-0.99999544 -0.99999544 -0.99999111] (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=6.347836403736963,0.45198087582308233,0.9281351857776495,0.7153045367998607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.19922273e-16 1.20790622e-16] [ 0.00000000e+00 1.00000000e+00 1.10341778e-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=6.347836403736963,0.45198087582308233,0.9281351857776495,0.7153045367998607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004824005249054825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.346,0.45122912,0.28472347,0.92805053 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19289e-06 -2.19289e-06 -2.86350e+00] (Cartesian), [-9.99992257e-01 -9.99992257e-01 -6.91110554e-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=6.345989035541391,0.45123355024174877,0.07195181840407257,0.2847258216998232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.37311675e-17 -2.42272926e-17] [ 0.00000000e+00 1.00000000e+00 3.12838587e-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=6.345989035541391,0.45123355024174877,0.07195181840407257,0.2847258216998232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004827708836857911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3439,0.45041694,0.28474946,0.92796091 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17194 -3.17194 1.4287 ] (Cartesian), [ 6.16629685e-06 6.16629688e-06 -9.99992672e-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=6.343926489239199,0.4504128011600201,0.9279654113913075,0.7152550364658892 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.31786564e-17 -1.01401890e-16] [ 0.00000000e+00 -1.00000000e+00 -1.41855650e-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=6.343926489239199,0.4504128011600201,0.9279654113913075,0.7152550364658892 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004831787737498491 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3416,0.44950801,0.28477812,0.92786077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17079 -3.17079 -1.42529] (Cartesian), [-0.99998497 -0.99998497 -0.99999288] (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=6.341625128825021,0.44951339116511135,0.07214661005694419,0.2847855064421887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.06738283e-16 -1.11109791e-16] [ 0.00000000e+00 -1.00000000e+00 1.10934814e-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=6.341625128825021,0.44951339116511135,0.07214661005694419,0.2847855064421887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004836271479643374 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3391,0.4485337,0.28480966,0.92774888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19476e-06 -8.19476e-06 -8.16938e-06] (Cartesian), [-4.16598573e-06 -4.16598573e-06 -2.58548153e-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=6.3390590262239925,0.44853015549889547,0.7151880904129854,0.07224886831610666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.31993379e-17 -6.54563722e-17] [ 0.00000000e+00 -1.00000000e+00 1.43199176e-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=6.3390590262239925,0.44853015549889547,0.7151880904129854,0.07224886831610666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004841190423248389 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3362,0.44746062,0.28484428,0.92762392 --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=6.336199873275449,0.4474580193082522,0.28484428347301194,0.9276239166499933 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.57715193e-17 1.41366933e-16] [0.00000000e+00 1.00000000e+00 6.13692752e-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=6.336199873275449,0.4474580193082522,0.28484428347301194,0.9276239166499933 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004846575090697598 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.333,0.44629717,0.2848822,0.9274844 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1665 -3.1665 1.4132] (Cartesian), [ 5.61100237e-06 5.61100239e-06 -9.99997328e-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=6.333016918812952,0.4462921652292664,0.2848849614018817,0.9274871636246649 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.56292054e-07 9.99999046e-01 -9.99999951e-01] [ 1.00000045e+00 -8.56292054e-07 -9.99999796e-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=6.333016918812952,0.4462921652292664,0.2848849614018817,0.9274871636246649 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004852456018118143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3295,0.44502725,0.28492361,0.92732873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.62879e-06 -4.62879e-06 -9.81309e-07] (Cartesian), [-1.07968473e-06 -1.07968473e-06 -1.46261377e-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=6.32947685602604,0.44502810206970184,0.7150755423186919,0.07267042182008931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.03926974e-16 -1.39067569e-16] [ 0.00000000e+00 -1.00000000e+00 -9.94645811e-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=6.32947685602604,0.44502810206970184,0.7150755423186919,0.07267042182008931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004858863444822185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3255,0.44366453,0.28496875,0.92715523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16274 -3.16274 -1.4032 ] (Cartesian), [-0.99999457 -0.99999457 -0.99998999] (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=6.325543310811492,0.4436618761580471,0.28497389860982136,0.9271603772173687 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.86659016e-17 -4.76919682e-18] [ 0.00000000e+00 -1.00000000e+00 1.79270100e-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=6.325543310811492,0.4436618761580471,0.28497389860982136,0.9271603772173687 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004865824244849023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3212,0.44219452,0.28501766,0.92696197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.11107e-06 -4.11107e-06 -7.42671e-06] (Cartesian), [-3.30735089e-06 -3.30735089e-06 -1.30072878e-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=6.321179444634146,0.4421900834760401,0.07303648954190244,0.285016122308821 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.33378886e-17 5.14173099e-17] [ 0.00000000e+00 1.00000000e+00 2.53410104e-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=6.321179444634146,0.4421900834760401,0.07303648954190244,0.285016122308821 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004873370643109175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3163,0.44060605,0.28507065,0.92674694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15814 -3.15814 -1.39149] (Cartesian), [-0.99998431 -0.99998431 -0.99999019] (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=6.316341950749175,0.44060946209485113,0.28507915055890676,0.9267554379780705 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.60988071e-07 -9.99999056e-01 9.99999959e-01] [-1.00000047e+00 8.60988071e-07 9.99999806e-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=6.316341950749175,0.44060946209485113,0.28507915055890676,0.9267554379780705 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004881523080814736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.311,0.43891618,0.28512779,0.92650845 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.1059e-06 -2.1059e-06 -2.7700e+00] (Cartesian), [-9.99996300e-01 -9.99996300e-01 -6.67375539e-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=6.3109894705058,0.43891868086100233,0.07349255712483209,0.2851288009450146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.13127255e-17 -1.22905229e-16] [ 0.00000000e+00 1.00000000e+00 -1.14225582e-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=6.3109894705058,0.43891868086100233,0.07349255712483209,0.2851288009450146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004890304978223042 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3051,0.43712233,0.2851892,0.92624464 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.60206e-06 -4.60206e-06 -9.50855e-06] (Cartesian), [-4.17995883e-06 -4.17995883e-06 -1.45979502e-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=6.305076989710941,0.4371163848768864,0.714808917853105,0.07375347973818647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.14124229e-17 -6.77109775e-17] [ 0.00000000e+00 -1.00000000e+00 4.15729342e-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=6.305076989710941,0.4371163848768864,0.714808917853105,0.07375347973818647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004899734226071458 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2986,0.43519195,0.28525498,0.92595394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.33181e-06 -8.33180e-06 -2.74109e+00] (Cartesian), [-9.99980183e-01 -9.99980183e-01 -2.64562287e-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=6.298558340975003,0.4352024381527438,0.9259596671443049,0.7147507455095798 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.30205862e-16 1.43821930e-16] [ 0.00000000e+00 1.00000000e+00 3.90967201e-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=6.298558340975003,0.4352024381527438,0.9259596671443049,0.7147507455095798 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004909823252698246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2914,0.43317862,0.28532516,0.92563536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.51948e-06 -2.51948e-06 -2.41939e-06] (Cartesian), [-1.28822068e-06 -1.28822068e-06 -8.00929855e-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=6.291387402599977,0.43317756458614837,0.28532446062471906,0.9256346654449052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.01973954e-07 -9.99999875e-01 9.99999989e-01] [-1.00000004e+00 1.01973954e-07 9.99999971e-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=6.291387402599977,0.43317756458614837,0.28532446062471906,0.9256346654449052 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004920577174509415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2835,0.43104957,0.28539978,0.92528853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14175 -3.14175 1.35424] (Cartesian), [ 2.84340056e-06 2.84340057e-06 -9.99997369e-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=6.283516531602047,0.43104394007478747,0.28540160492277766,0.9252903535248247 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.26018037e-17 -2.14017233e-17] [ 0.00000000e+00 -1.00000000e+00 -1.26274540e-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=6.283516531602047,0.43104394007478747,0.28540160492277766,0.9252903535248247 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004931992591418053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2749,0.42880365,0.2854788,0.9249142 --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=6.2749001259032395,0.42880453103817506,0.28547880414767624,0.9249141995505437 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.18045269e-07 9.99999866e-01 -9.99999992e-01] [ 1.00000006e+00 -1.18045269e-07 -9.99999972e-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=6.2749001259032395,0.42880453103817506,0.28547880414767624,0.9249141995505437 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004944058730761505 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2655,0.42646237,0.28556231,0.92451393 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.0674e-06 -2.0674e-06 -2.6720e+00] (Cartesian), [-9.99998291e-01 -9.99998291e-01 -6.59932459e-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=6.265489662982625,0.4264639464163637,0.2855626557432569,0.9245142759705549 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.46168608e-17 -1.72518163e-17] [ 0.00000000e+00 1.00000000e+00 -1.79090116e-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=6.265489662982625,0.4264639464163637,0.2855626557432569,0.9245142759705549 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004956753547897479 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2552,0.42403121,0.28565036,0.92408963 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12759 -3.12759 -1.3262 ] (Cartesian), [-0.99999549 -0.99999549 -0.99999164] (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=6.255232277496455,0.42402929540211676,0.2856546472492426,0.9240939162006969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.68234441e-16 8.62521805e-17] [ 0.00000000e+00 1.00000000e+00 1.57890183e-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=6.255232277496455,0.42402929540211676,0.2856546472492426,0.9240939162006969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049700518996446275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2441,0.4215019,0.28574344,0.9236429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.19770e-06 -7.19770e-06 -2.63189e+00] (Cartesian), [-9.99982942e-01 -9.99982942e-01 -2.30545362e-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=6.244064011492778,0.42151040181848587,0.2857483550600909,0.923647813086756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.46234930e-16 -2.83896856e-17] [ 0.00000000e+00 -1.00000000e+00 4.07583358e-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=6.244064011492778,0.42151040181848587,0.2857483550600909,0.923647813086756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004983924197002281 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2319,0.41892521,0.28584211,0.92317437 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11595 -3.11595 1.30534] (Cartesian), [ 3.03306830e-06 3.03306832e-06 -9.99997812e-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=6.231913634107605,0.41891945687829785,0.7141596305240498,0.07682736719402827 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.70743305e-07 9.99999768e-01 -9.99999799e-01] [ 9.99999482e-01 1.70743305e-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=6.231913634107605,0.41891945687829785,0.7141596305240498,0.07682736719402827 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004998333807345966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2187,0.41627671,0.28594755,0.92268479 --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=6.218695168518086,0.41627250141215444,0.07731520791145013,0.2859475514431411 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.03074239e-17 8.18898437e-17] [ 0.00000000e+00 1.00000000e+00 -1.22150284e-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=6.218695168518086,0.41627250141215444,0.07731520791145013,0.2859475514431411 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005013237147263997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2043,0.41358413,0.28606131,0.92217516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10215 -3.10215 -1.28299] (Cartesian), [-0.99998898 -0.99998898 -0.99999761] (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=6.204314822122231,0.41358803955869794,0.2860657757704782,0.9221796280032695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.00321645e-16 4.39463078e-17] [ 0.00000000e+00 1.00000000e+00 6.72238196e-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=6.204314822122231,0.41358803955869794,0.2860657757704782,0.9221796280032695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005028584044378615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1887,0.41087789,0.28618548,0.92164646 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91205e-06 -6.91205e-06 -2.54279e+00] (Cartesian), [-9.99978453e-01 -9.99978453e-01 -2.23377724e-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=6.1886654397722864,0.4108878812713211,0.7138209539418732,0.07835998132478816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.94917517e-16 1.00333023e-16] [ 0.00000000e+00 -1.00000000e+00 2.06229479e-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=6.1886654397722864,0.4108878812713211,0.7138209539418732,0.07835998132478816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050443019035794285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1716,0.40820857,0.28632307,0.92110029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.0858 -3.0858 1.25964] (Cartesian), [ 4.84196237e-06 4.84196238e-06 -9.99996988e-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=6.171618587447756,0.40820137462648937,0.286325689533084,0.921102903568445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.39996488e-17 2.27913317e-18] [ 0.00000000e+00 1.00000000e+00 2.75362458e-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=6.171618587447756,0.40820137462648937,0.286325689533084,0.921102903568445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005060383038364646 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1531,0.40553542,0.28647558,0.92053686 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.4658e-07 -7.4658e-07 -2.4953e+00] (Cartesian), [-9.99997126e-01 -9.99997126e-01 -2.42668071e-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=6.153096267101407,0.4055368817757768,0.07946402105524339,0.286476460164101 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.27268878e-16 -7.26402836e-17] [ 0.00000000e+00 1.00000000e+00 -2.19987939e-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=6.153096267101407,0.4055368817757768,0.07946402105524339,0.286476460164101 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005076734001095278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.133,0.40293494,0.28664686,0.91995837 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.33264e-06 -8.33264e-06 -9.62090e-06] (Cartesian), [-5.25195126e-06 -5.25195126e-06 -2.71733136e-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=6.132958336823125,0.40292983366179513,0.9199557177019556,0.7133504826162065 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.88710907e-17 9.19365118e-17] [ 0.00000000e+00 -1.00000000e+00 1.15296744e-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=6.132958336823125,0.40292983366179513,0.9199557177019556,0.7133504826162065 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005093308010244616 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1111,0.40040255,0.2868395,0.91936589 --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=6.111103872289832,0.4003997217889953,0.2868394987431504,0.9193658928349038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.65636196e-17 2.55860788e-17] [ 0.00000000e+00 -1.00000000e+00 -7.63713788e-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=6.111103872289832,0.4003997217889953,0.2868394987431504,0.9193658928349038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00511006127618792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0875,0.39796304,0.28705542,0.91876064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.06834e-06 -9.06834e-06 -5.06092e-06] (Cartesian), [-3.57874345e-06 -3.57874345e-06 -2.97935361e-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=6.087454658318036,0.3979618473359003,0.08123717745933993,0.28705323653927306 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.95922553e-17 -2.60078500e-17] [ 0.00000000e+00 -1.00000000e+00 -1.75568193e-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=6.087454658318036,0.3979618473359003,0.08123717745933993,0.28705323653927306 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005126951603878343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0619,0.39563503,0.28729636,0.91814378 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03094 -3.03094 -1.19915] (Cartesian), [-0.99999731 -0.99999731 -0.99998909] (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=6.061946132153261,0.3956298328881273,0.08186075397698699,0.2873008882462156 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.91234785e-16 -1.73778942e-17] [ 0.00000000e+00 1.00000000e+00 1.44236913e-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=6.061946132153261,0.3956298328881273,0.08186075397698699,0.2873008882462156 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005143946302407142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0345,0.39342116,0.28756302,0.9175162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01724 -3.01724 1.18704] (Cartesian), [ 1.01712089e-05 1.01712089e-05 -9.99989612e-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=6.034542689081142,0.39341114826026874,0.28756987662197575,0.9175230524260629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.58420076e-16 -1.27649888e-16] [ 0.00000000e+00 -1.00000000e+00 -1.27649888e-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=6.034542689081142,0.39341114826026874,0.28756987662197575,0.9175230524260629 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051610182241009755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0052,0.39131086,0.28785563,0.91687867 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00259 -3.00259 -1.17495] (Cartesian), [-0.99999457 -0.99999457 -0.99999162] (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=6.005230324226472,0.3913098560155053,0.28786023094685786,0.9168832744286131 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.95450130e-17 5.06041271e-17] [ 0.00000000e+00 1.00000000e+00 1.90234668e-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=6.005230324226472,0.3913098560155053,0.28786023094685786,0.9168832744286131 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005178146633777993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.974,0.38932039,0.2881738,0.91623176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.987 -2.987 -1.16289] (Cartesian), [-0.99998517 -0.99998517 -0.99999733] (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=5.97401596108941,0.3893265087307063,0.28817963554583237,0.9162375928324764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.42622712e-07 -9.99999414e-01 1.00000013e+00] [-1.00000086e+00 8.42622712e-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=5.97401596108941,0.3893265087307063,0.28817963554583237,0.9162375928324764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005195315968531049 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9409,0.38746655,0.28851677,0.91557583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.97045 -2.97045 1.15094] (Cartesian), [ 5.13217759e-06 5.13217760e-06 -9.99996078e-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=5.9409233008441085,0.3874592019451472,0.2885197925947134,0.9155788470352904 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.73905113e-18 7.50056778e-17] [ 0.00000000e+00 -1.00000000e+00 -8.38139059e-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=5.9409233008441085,0.3874592019451472,0.2885197925947134,0.9155788470352904 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052125146523310005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.906,0.38570945,0.28888353,0.91491109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22463e-06 -2.22463e-06 -6.77141e-06] (Cartesian), [-3.34924189e-06 -3.34924189e-06 -7.53347169e-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=5.905988876843118,0.38570444377152474,0.711115104772414,0.08508754721724965 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.95528137e-07 -1.00000063e+00 9.99999869e-01] [-9.99999090e-01 -8.95528137e-07 9.99999993e-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=5.905988876843118,0.38570444377152474,0.711115104772414,0.08508754721724965 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052297359521246665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8693,0.38404921,0.28927296,0.91423753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14554e-06 -8.14554e-06 -2.25409e+00] (Cartesian), [-9.99981754e-01 -9.99981754e-01 -2.77566201e-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=5.869259272302853,0.3840577069118908,0.08576762813022606,0.28927811695194405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.41832846e-17 1.35593385e-17] [ 0.00000000e+00 1.00000000e+00 -3.15300776e-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=5.869259272302853,0.3840577069118908,0.08576762813022606,0.28927811695194405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005246975057983322 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8308,0.38252041,0.28968398,0.91355503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76569e-06 -2.76569e-06 -8.12581e-06] (Cartesian), [-4.11759925e-06 -4.11759925e-06 -9.48650806e-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=5.8307861715380636,0.3825143491749567,0.28968229027773074,0.9135533460866607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.58363032e-18 -6.73169078e-17] [ 0.00000000e+00 -1.00000000e+00 2.66373197e-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=5.8307861715380636,0.3825143491749567,0.28968229027773074,0.9135533460866607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052642312151657215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7906,0.38106587,0.29011573,0.91286325 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.8953 -2.8953 -1.10329] (Cartesian), [-0.99998583 -0.99998583 -0.99999591] (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=5.7906236622007885,0.3810700960749037,0.08714283839072078,0.2901218116770363 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.01153468e-16 3.30138632e-17] [0.00000000e+00 1.00000000e+00 1.54537683e-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=5.7906236622007885,0.3810700960749037,0.08714283839072078,0.2901218116770363 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052815049864014104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7488,0.37973142,0.29056752,0.91216162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87439 -2.87439 1.09149] (Cartesian), [ 1.04198579e-05 1.04198579e-05 -9.99991962e-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=5.74882620790763,0.37972135094742004,0.2905736700053886,0.9121677759842808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.83209596e-07 -1.00000080e+00 9.99999909e-01] [-9.99999099e-01 -9.83209596e-07 1.00000004e+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=5.74882620790763,0.37972135094742004,0.2905736700053886,0.9121677759842808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005298800561838457 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7054,0.37846601,0.29103893,0.91144948 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85269 -2.85269 -1.07965] (Cartesian), [-0.99999103 -0.99999103 -0.99998788] (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=5.7054491495454185,0.37846495434874067,0.08855755317169628,0.29104595456037763 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.67736030e-17 -1.04831991e-16] [ 0.00000000e+00 -1.00000000e+00 -4.30072992e-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=5.7054491495454185,0.37846495434874067,0.08855755317169628,0.29104595456037763 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053161266052525235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6605,0.37729883,0.29152978,0.91072578 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83024 -2.83024 -1.06785] (Cartesian), [-0.99999054 -0.99999054 -0.99998791] (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=5.660548436003324,0.3772981757024411,0.9107329666266741,0.7084774049887888 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.76611531e-16 -1.87267607e-17] [ 0.00000000e+00 1.00000000e+00 -1.80742366e-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=5.660548436003324,0.3772981757024411,0.9107329666266741,0.7084774049887888 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005333491813259836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6142,0.37622457,0.29204007,0.9099895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.26975e-06 -4.26975e-06 -7.86254e-06] (Cartesian), [-4.48304014e-06 -4.48304014e-06 -1.52105954e-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=5.614178651237693,0.37621899825747884,0.09000849671838872,0.29203806845263847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.49199070e-19 -5.71371395e-17] [ 0.00000000e+00 -1.00000000e+00 -5.62995815e-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=5.614178651237693,0.37621899825747884,0.09000849671838872,0.29203806845263847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005350909938185222 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5664,0.37523354,0.29257007,0.9092393 --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=5.566394446987173,0.37522575198639696,0.0907607042159709,0.2925700710461132 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.41629263e-16 -1.17647869e-16] [ 0.00000000e+00 1.00000000e+00 4.75945937e-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=5.566394446987173,0.37522575198639696,0.0907607042159709,0.2925700710461132 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005368397251433246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5172,0.37432031,0.29312028,0.90847363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.75859 -2.75859 -1.0326 ] (Cartesian), [-0.99999323 -0.99999323 -0.99998747] (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=5.51724913963108,0.37431734925820476,0.09153280417799545,0.2931267174864578 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.94404099e-16 2.22455802e-16] [ 0.00000000e+00 -1.00000000e+00 1.25133058e-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=5.51724913963108,0.37431734925820476,0.09153280417799545,0.2931267174864578 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053859731292647435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4668,0.37349089,0.29369146,0.90769074 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11051e-06 -1.11051e-06 -2.04180e+00] (Cartesian), [-9.99994858e-01 -9.99994858e-01 -4.06274650e-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=5.466794447450419,0.3734932662305711,0.7063101173446584,0.09231084332182782 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.15802267e-17 1.38906395e-16] [ 0.00000000e+00 -1.00000000e+00 1.50096825e-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=5.466794447450419,0.3734932662305711,0.7063101173446584,0.09231084332182782 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005403659801528977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4151,0.37275397,0.2942846,0.90688864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.92712e-06 -3.92712e-06 -1.90729e-06] (Cartesian), [-1.67012824e-06 -1.67012824e-06 -1.45043831e-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=5.41508036438349,0.3727535605486148,0.7057143585980123,0.09311032241420736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.39677419e-16 1.31625480e-16] [ 0.00000000e+00 1.00000000e+00 1.11129937e-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=5.41508036438349,0.3727535605486148,0.7057143585980123,0.09311032241420736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005421482331986567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3622,0.37210473,0.29490097,0.90606509 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.16147e-06 -9.16147e-06 -9.56309e-06] (Cartesian), [-6.50146581e-06 -6.50146581e-06 -3.41708562e-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=5.362154192671448,0.37209899157658305,0.09393160823068064,0.29489766279463714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.03436950e-07 1.00000007e+00 -9.99999985e-01] [ 9.99999893e-01 1.03436950e-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=5.362154192671448,0.37209899157658305,0.09393160823068064,0.29489766279463714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054394683551842165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3081,0.37152653,0.2955421,0.90521759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.85593e-06 -7.85593e-06 1.86215e-06] (Cartesian), [-5.35757222e-07 -5.35757222e-07 -2.96000005e-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=5.308060720329245,0.371531033372625,0.09478124077997313,0.2955409311212174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.51454312e-16 -2.36299735e-17] [ 0.00000000e+00 -1.00000000e+00 -9.93902125e-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=5.308060720329245,0.371531033372625,0.09478124077997313,0.2955409311212174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005457648259496974 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.2528,0.37105924,0.29620979,0.90434339 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.62639 -2.62639 0.974545] (Cartesian), [ 9.21278358e-06 9.21278359e-06 -9.99988221e-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=5.252841873676133,0.3710519167279022,0.2962167891485096,0.9043503870124403 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.47259853e-17 -1.64779766e-16] [ 0.00000000e+00 1.00000000e+00 -1.25127034e-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=5.252841873676133,0.3710519167279022,0.2962167891485096,0.9043503870124403 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005476054650560903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1965,0.37067257,0.29690615,0.90343943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.59824 -2.59824 0.963095] (Cartesian), [ 9.89563897e-06 9.89563898e-06 -9.99989148e-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=5.196536394097533,0.3706647343161336,0.903446343179689,0.7031007698925549 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.07016680e-07 9.99999917e-01 -9.99999755e-01] [ 9.99999207e-01 4.07016680e-07 -9.99999807e-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=5.196536394097533,0.3706647343161336,0.903446343179689,0.7031007698925549 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005494721344129783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1392,0.37036893,0.2976335,0.9025024 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.0896e-06 -4.0896e-06 -1.9034e+00] (Cartesian), [-9.99992367e-01 -9.99992367e-01 -1.59153809e-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=5.1391795520034504,0.3703735246121449,0.9025044161060878,0.7023685105129065 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.35426798e-17 -2.24923423e-17] [ 0.00000000e+00 1.00000000e+00 -1.77810123e-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=5.1391795520034504,0.3703735246121449,0.9025044161060878,0.7023685105129065 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005513683184326304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0808,0.37017792,0.29839443,0.9015288 --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=5.080804260359058,0.3701831201480127,0.29839442572312225,0.9015288028162227 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.93573373e-16 4.28259528e-17] [ 0.00000000e+00 1.00000000e+00 -2.39663440e-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=5.080804260359058,0.3701831201480127,0.29839442572312225,0.9015288028162227 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005532973415002836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0214,0.37009599,0.29919158,0.90051504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.51069 -2.51069 -0.929194] (Cartesian), [-0.9999823 -0.9999823 -0.99998781] (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=5.021441195882517,0.3700991538820232,0.29920154359456386,0.900525004525244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.93817001e-16 -6.49893998e-17] [ 0.00000000e+00 -1.00000000e+00 2.91480355e-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=5.021441195882517,0.3700991538820232,0.29920154359456386,0.900525004525244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005552623007664532 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.9611,0.37011953,0.30002767,0.89945753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.48055 -2.48055 -0.91809] (Cartesian), [-0.99997916 -0.99997916 -0.99999588] (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=4.961120433195123,0.3701278738843634,0.10055079196209869,0.3000359931720673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.29875509e-07 -1.00000087e+00 1.00000012e+00] [-9.99999776e-01 -6.29875509e-07 1.00000020e+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=4.961120433195123,0.3701278738843634,0.10055079196209869,0.3000359931720673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00557265351546198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8999,0.37027286,0.30090494,0.89835326 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.89626e-06 -4.89626e-06 4.78353e-07] (Cartesian), [-7.35605408e-07 -7.35605408e-07 -1.99852424e-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=4.8998755187106395,0.37027519812549825,0.10164582393558458,0.3009040270317651 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.27244323e-07 1.00000004e+00 -9.99999958e-01] [ 9.99999822e-01 1.27244323e-07 -9.99999975e-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=4.8998755187106395,0.37027519812549825,0.10164582393558458,0.3009040270317651 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0055930722625621015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8377,0.37054799,0.30182474,0.89720041 --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), [-0.99999032 -0.99999032 -0.9999858 ] (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=4.837748692827903,0.3705457556993107,0.8972083703094731,0.6981832224544702 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.10622399e-07 1.00000105e+00 -1.00000012e+00] [ 9.99999641e-01 8.10622399e-07 -1.00000023e+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=4.837748692827903,0.3705457556993107,0.8972083703094731,0.6981832224544702 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005613859831793723 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.7748,0.37094747,0.30278655,0.89599944 --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=4.7747996412735585,0.3709406756632377,0.8959994407292858,0.6972134546286894 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.82365961e-16 3.39164156e-17] [ 0.00000000e+00 1.00000000e+00 -1.38661813e-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=4.7747996412735585,0.3709406756632377,0.8959994407292858,0.6972134546286894 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005634964431579328 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.7111,0.37146314,0.30378776,0.89475307 --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=4.711103151265211,0.3714581494216148,0.6962122443315706,0.10524692686534598 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.40446107e-16 -6.72962506e-17] [ 0.00000000e+00 -1.00000000e+00 -2.89607674e-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=4.711103151265211,0.3714581494216148,0.6962122443315706,0.10524692686534598 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005656333504473568 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6467,0.37211354,0.30482797,0.89345916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18595e-06 -4.18595e-06 -5.48722e-06] (Cartesian), [-4.07435245e-06 -4.07435245e-06 -1.80169533e-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=4.646679070262737,0.37210931163239686,0.10653888353150086,0.304826009734644 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.87049681e-07 -9.99999458e-01 9.99999923e-01] [-1.00000013e+00 3.87049681e-07 9.99999872e-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=4.646679070262737,0.37210931163239686,0.10653888353150086,0.304826009734644 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005677938812954314 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.5815,0.3729128,0.30591182,0.89210728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47043e-06 -7.47043e-06 -1.70849e+00] (Cartesian), [-9.99967446e-01 -9.99967446e-01 -3.26115504e-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=4.581462647868517,0.37292640728901255,0.8921170489544137,0.694097946347533 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.74606046e-16 1.20162300e-16] [ 0.00000000e+00 -1.00000000e+00 -8.20721036e-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=4.581462647868517,0.37292640728901255,0.8921170489544137,0.694097946347533 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005699908270002409 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.5151,0.37401165,0.30706363,0.89065913 --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), [-0.99999832 -0.99999832 -0.99998893] (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=4.515129988182166,0.3740071645374609,0.6929406240641895,0.10934511778750089 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.43042461e-16 2.01905620e-16] [ 0.00000000e+00 -1.00000000e+00 7.86355429e-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=4.515129988182166,0.3740071645374609,0.6929406240641895,0.10934511778750089 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00572284140218976 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.4466,0.37565781,0.30836723,0.88899154 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.30959e-06 -2.30959e-06 -9.25979e-06] (Cartesian), [-6.06301744e-06 -6.06301744e-06 -1.03881437e-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=4.446588452060295,0.3756483733583,0.3083648649963352,0.8889891764530262 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.02174714e-07 9.99999093e-01 -9.99999948e-01] [ 1.00000049e+00 -8.02174714e-07 -9.99999842e-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=4.446588452060295,0.3756483733583,0.3083648649963352,0.8889891764530262 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005758838521974851 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.083,0.46078864,0.33275517,0.85507518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.75464e-06 -5.75464e-06 -6.56880e-06] (Cartesian), [-4.90092804e-06 -4.90092804e-06 -2.81884916e-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=4.08297122682148,0.46078384309096215,0.3327525922062923,0.855072606983206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.03755556e-18 -5.35575502e-17] [ 0.00000000e+00 1.00000000e+00 -2.62499059e-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=4.08297122682148,0.46078384309096215,0.3327525922062923,0.855072606983206 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 0.004790937321692279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3633,0.45873996,0.28449428,0.92880045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.86436e-06 -4.86436e-06 -5.06486e-06] (Cartesian), [-2.49953370e-06 -2.49953370e-06 -1.52888551e-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=6.363275678178769,0.45873773364605946,0.07119820839723094,0.28449293680283483 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.89734680e-17 -2.26372702e-16] [ 0.00000000e+00 -1.00000000e+00 -1.50065046e-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=6.363275678178769,0.45873773364605946,0.07119820839723094,0.28449293680283483 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004785198824292682 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3661,0.4600776,0.28445535,0.92892263 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.41167e-06 -5.41167e-06 -8.73087e-06] (Cartesian), [-3.83106246e-06 -3.83106246e-06 -1.70015960e-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=6.3660729416305095,0.460072698167335,0.07107552442310514,0.28445350528268554 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.35655073e-16 2.97586634e-17] [ 0.00000000e+00 1.00000000e+00 -1.19990461e-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=6.3660729416305095,0.460072698167335,0.07107552442310514,0.28445350528268554 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004779289808202584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3689,0.46146116,0.28441576,0.9290462 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.54937e-06 -2.54937e-06 -4.65091e-06] (Cartesian), [-1.98277796e-06 -1.98277796e-06 -8.00569989e-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=6.3688872531512075,0.46145843230587014,0.9290452710992869,0.7155833154579108 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.08067225e-17 -1.10482130e-16] [ 0.00000000e+00 1.00000000e+00 2.11151474e-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=6.3688872531512075,0.46145843230587014,0.9290452710992869,0.7155833154579108 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004773199806445213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3717,0.46290629,0.28437551,0.9291714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18585 -3.18585 1.47474] (Cartesian), [ 5.18782341e-06 5.18782341e-06 -9.99996998e-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=6.371719127523077,0.46289834698163884,0.7156272220046807,0.07083133129765717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.58238782e-16 2.88472070e-17] [ 0.00000000e+00 -1.00000000e+00 7.61252406e-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=6.371719127523077,0.46289834698163884,0.7156272220046807,0.07083133129765717 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0047669155908120564 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3746,0.46438992,0.28433474,0.92929842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.92236e-06 -6.92236e-06 -2.96029e+00] (Cartesian), [-9.99986976e-01 -9.99986976e-01 -2.17186885e-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=6.374565388191809,0.4643974280846442,0.7156688756156855,0.07070519780737183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.64100909e-16 7.05417447e-17] [ 0.00000000e+00 -1.00000000e+00 2.04085666e-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=6.374565388191809,0.4643974280846442,0.7156688756156855,0.07070519780737183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0047604243656611195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3774,0.46595791,0.2842935,0.92942749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18869 -3.18869 -1.48579] (Cartesian), [-0.99998872 -0.99998872 -0.99999292] (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=6.377425135164539,0.4659601527752415,0.28429962004894405,0.9294336090586364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.20319563e-17 2.20767376e-17] [ 0.00000000e+00 -1.00000000e+00 -6.27754809e-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=6.377425135164539,0.4659601527752415,0.28429962004894405,0.9294336090586364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004753709672046472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3803,0.46759557,0.284252,0.92955881 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.34513e-06 -1.34513e-06 -3.91044e-06] (Cartesian), [-1.52156704e-06 -1.52156704e-06 -4.21651464e-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=6.380293274366527,0.4675929984397128,0.07044054611105043,0.2842513491267238 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.04413661e-17 3.24111508e-17] [ 0.00000000e+00 1.00000000e+00 1.02120629e-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=6.380293274366527,0.4675929984397128,0.07044054611105043,0.2842513491267238 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004746753371795327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3832,0.4692944,0.28421047,0.92969258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25066e-06 -7.25066e-06 -2.99559e+00] (Cartesian), [-9.99984628e-01 -9.99984628e-01 -2.27180761e-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=6.38316374670423,0.4693032437236546,0.07031179003179565,0.28421483875278675 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.99596385e-17 -1.29095940e-16] [ 0.00000000e+00 -1.00000000e+00 -1.65661359e-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=6.38316374670423,0.4693032437236546,0.07031179003179565,0.28421483875278675 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00473953465957874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.386,0.47110868,0.28416928,0.92982901 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19299 -3.19299 1.50424] (Cartesian), [ 7.82683503e-06 7.82683503e-06 -9.99992519e-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=6.3860277721817456,0.47109964431952295,0.07017608966116436,0.2841743823775249 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.97572019e-17 -1.05811278e-16] [ 0.00000000e+00 1.00000000e+00 -6.09202462e-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=6.3860277721817456,0.47109964431952295,0.07017608966116436,0.2841743823775249 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004732029262986066 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3889,0.47299222,0.28412892,0.9299683 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.47131e-06 -5.47131e-06 -1.66861e-06] (Cartesian), [-1.40855513e-06 -1.40855513e-06 -1.71276227e-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=6.388872643465862,0.47299293943798393,0.07003065637993576,0.28412788012167955 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.39049897e-16 1.37756267e-16] [ 0.00000000e+00 1.00000000e+00 -8.42883378e-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=6.388872643465862,0.47299293943798393,0.07003065637993576,0.28412788012167955 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004724208535111825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3917,0.474991,0.28409011,0.93011059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01035e-06 -4.01035e-06 -3.03599e+00] (Cartesian), [-9.99988791e-01 -9.99988791e-01 -1.25486571e-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=6.391679948230102,0.4749965516174073,0.06989272750034245,0.2840934299422422 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.72818709e-17 9.35035246e-18] [ 0.00000000e+00 1.00000000e+00 3.60178965e-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=6.391679948230102,0.4749965516174073,0.06989272750034245,0.2840934299422422 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004716037786984888 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3944,0.47713624,0.2840539,0.93025593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1972 -3.1972 1.52549] (Cartesian), [ 5.60554612e-06 5.60554612e-06 -9.99996472e-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=6.394422556331022,0.47712776733463674,0.9302589779239611,0.7159491421899458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.77800096e-17 4.93983359e-17] [ 0.00000000e+00 -1.00000000e+00 -6.11281535e-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=6.394422556331022,0.47712776733463674,0.9302589779239611,0.7159491421899458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004707475893298436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3971,0.47940473,0.28402171,0.93040438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17888e-06 -7.17888e-06 8.74869e-07] (Cartesian), [-8.36944238e-07 -8.36944238e-07 -2.24442960e-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=6.397064105623705,0.4794081037785155,0.2840206813113917,0.9304033543575025 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.84576868e-16 -1.25473014e-16] [ 0.00000000e+00 1.00000000e+00 3.37967023e-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=6.397064105623705,0.4794081037785155,0.2840206813113917,0.9304033543575025 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004698470728282195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3995,0.48186577,0.28399573,0.93055606 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19974 -3.19974 -1.54184] (Cartesian), [-0.99998639 -0.99998639 -0.99998912] (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=6.3995496199586785,0.4818667820331151,0.2840038944257324,0.9305642174815494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.00633183e-17 1.02993070e-16] [ 0.00000000e+00 -1.00000000e+00 6.54702237e-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=6.3995496199586785,0.4818667820331151,0.2840038944257324,0.9305642174815494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00468895920741499 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4018,0.4845356,0.28397877,0.93071124 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2009 -3.2009 -1.55094] (Cartesian), [-0.99999063 -0.99999063 -0.99999842] (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=6.401810095670099,0.48454002359073095,0.2839824178083572,0.9307148852937932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.59516805e-16 -5.69981670e-17] [ 0.00000000e+00 -1.00000000e+00 -2.18142749e-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=6.401810095670099,0.48454002359073095,0.2839824178083572,0.9307148852937932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004678858030238469 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4037,0.4874838,0.28397525,0.93087037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20184 -3.20184 -1.56085] (Cartesian), [-0.99999704 -0.99999704 -0.99999091] (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=6.403738201386245,0.4874793460849659,0.2839792687959266,0.9308743899603498 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.45062833e-17 1.92562249e-17] [0.00000000e+00 1.00000000e+00 9.15935305e-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=6.403738201386245,0.4874793460849659,0.2839792687959266,0.9308743899603498 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004668052692697272 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4052,0.49075751,0.28399219,0.931034 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90932e-06 -6.90932e-06 4.66898e-07] (Cartesian), [-9.30177932e-07 -9.30177932e-07 -2.15742124e-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=6.405165453395685,0.49076052139670584,0.28399116381324785,0.9310329717254602 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.20351305e-17 -3.87681237e-17] [ 0.00000000e+00 1.00000000e+00 3.80407685e-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=6.405165453395685,0.49076052139670584,0.28399116381324785,0.9310329717254602 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004656374866367501 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4058,0.49450498,0.28404141,0.93120295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2029 -3.2029 1.58385] (Cartesian), [ 2.20899763e-06 2.20899763e-06 -9.99998164e-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=6.405811758995369,0.49450279514697715,0.28404275388971456,0.9312042981168012 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.16382358e-18 -9.10738212e-17] [ 0.00000000e+00 -1.00000000e+00 4.04399622e-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=6.405811758995369,0.49450279514697715,0.28404275388971456,0.9312042981168012 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00464353788670527 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4053,0.49889935,0.28414223,0.93138087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.43964e-06 -9.43964e-06 -2.53219e-07] (Cartesian), [-1.55297411e-06 -1.55297411e-06 -2.94746836e-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=6.405252801805456,0.49890282855980017,0.7158562743275266,0.06861763084713357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.38211252e-17 8.87583583e-17] [ 0.00000000e+00 1.00000000e+00 -2.14030407e-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=6.405252801805456,0.49890282855980017,0.7158562743275266,0.06861763084713357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004628950138121605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4023,0.5044281,0.28434592,0.93157014 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11649e-06 -1.11649e-06 -3.22950e+00] (Cartesian), [-9.99999025e-01 -9.99999025e-01 -3.48778087e-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=6.402294417553337,0.5044291158833542,0.28434612458441877,0.9315703497776728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.35147007e-17 -5.60740596e-17] [ 0.00000000e+00 -1.00000000e+00 1.06153680e-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=6.402294417553337,0.5044291158833542,0.28434612458441877,0.9315703497776728 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004610630303012083 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3923,0.51278882,0.2848513,0.93177479 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19615 -3.19615 -1.63894] (Cartesian), [-0.99999165 -0.99999165 -0.99999823] (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=6.3923113278319335,0.5127924381591124,0.2848546690286119,0.9317781590048633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.14212604e-16 -7.82690076e-17] [ 0.00000000e+00 -1.00000000e+00 1.83190997e-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=6.3923113278319335,0.5127924381591124,0.2848546690286119,0.9317781590048633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004438101176153305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0717,0.66882422,0.30169956,0.93776027 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03584 -3.03584 -2.03044] (Cartesian), [-0.99999038 -0.99999038 -0.99999243] (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=6.071725974412091,0.6688258688600106,0.30170529106141675,0.937766001729698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.29187185e-18 6.39027296e-17] [0.00000000e+00 1.00000000e+00 1.11271544e-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=6.071725974412091,0.6688258688600106,0.30170529106141675,0.937766001729698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004420311137005357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0862,0.67350728,0.30138183,0.93880805 --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=6.086193754610196,0.6735024467058133,0.06119194643607916,0.301381828838728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.50884017e-16 -2.16149486e-17] [ 0.00000000e+00 -1.00000000e+00 -6.94401211e-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=6.086193754610196,0.6735024467058133,0.06119194643607916,0.301381828838728 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004400570320598079 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1021,0.67863522,0.30099827,0.93992947 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.05104 -3.05104 -2.07054] (Cartesian), [-0.99998724 -0.99998724 -0.99998956] (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=6.102143720916006,0.6786373107742537,0.06007826551941685,0.30100600317109216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.14433865e-17 2.31428410e-17] [ 0.00000000e+00 1.00000000e+00 -6.73255923e-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=6.102143720916006,0.6786373107742537,0.06007826551941685,0.30100600317109216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004379671538940364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.118,0.68421053,0.30057704,0.94101977 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.05899 -3.05899 2.093 ] (Cartesian), [ 7.32749932e-06 7.32749936e-06 -9.99991121e-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=6.118034321401197,0.6842027359569465,0.3005824450747161,0.941025168090238 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.76803640e-16 -2.23029442e-16] [ 0.00000000e+00 -1.00000000e+00 -1.35839119e-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=6.118034321401197,0.6842027359569465,0.3005824450747161,0.941025168090238 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004351207438709406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.141,0.69128806,0.29988978,0.94243218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70014e-06 -6.70014e-06 -3.83804e-06] (Cartesian), [-1.99514969e-06 -1.99514969e-06 -2.18211254e-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=6.140966499280186,0.6912887062250166,0.2998883877599502,0.9424307847863402 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.16508561e-16 8.08839716e-17] [ 0.00000000e+00 1.00000000e+00 -3.48889621e-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=6.140966499280186,0.6912887062250166,0.2998883877599502,0.9424307847863402 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042469366217110695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2521,0.70645063,0.29570634,0.9481832 --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=6.2521011194511305,0.7064584175911568,0.9481832041417532,0.70429366317535 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.44006087e-18 4.09113180e-17] [ 0.00000000e+00 -1.00000000e+00 -1.45998332e-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=6.2521011194511305,0.7064584175911568,0.9481832041417532,0.70429366317535 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004229508954292545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.293,0.70189099,0.29390456,0.94878047 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14649 -3.14649 -2.20849] (Cartesian), [-0.99998904 -0.99998904 -0.99998955] (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=6.29304575013129,0.7018907582207915,0.2939116921608862,0.9487876055289362 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.06414985e-16 -1.54044320e-16] [ 0.00000000e+00 1.00000000e+00 -4.30220173e-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=6.29304575013129,0.7018907582207915,0.2939116921608862,0.9487876055289362 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004198428161119544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3598,0.69462876,0.29066016,0.94890272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.59451e-06 -8.59451e-06 -3.17727e-06] (Cartesian), [-2.07060588e-06 -2.07060588e-06 -2.70277936e-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=6.359757027448172,0.6946309556254976,0.05109569279401922,0.29065857092721603 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.84420926e-07 -9.99999830e-01 9.99999823e-01] [-9.99999605e-01 -1.84420926e-07 9.99999895e-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=6.359757027448172,0.6946309556254976,0.05109569279401922,0.29065857092721603 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