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=7.337148507173734,0.4244364748958161,0.9138197209833596,0.712642038792239 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0010366850132268713 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 1.1628253081062717e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.337148507173734,0.4244364748958161,0.9138197209833596,0.712642038792239 --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:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005031569076716172 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3328,0.42402629,0.91378692,0.7126284 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6664 -3.6664 -1.55465] (Cartesian), [-0.99999736 -0.99999736 -0.99999757] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.332817841092065,0.424026465190946,0.2873732911020862,0.9137886106577546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.01401358e-17 1.81018409e-16] [ 0.00000000e+00 -1.00000000e+00 -1.63379261e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.332817841092065,0.424026465190946,0.2873732911020862,0.9137886106577546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005031792456073867 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3323,0.42397338,0.91378357,0.71262766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.70497e-06 -1.70497e-06 -3.10870e+00] (Cartesian), [-9.99992701e-01 -9.99992701e-01 -4.65057890e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.332291475143047,0.4239770640671217,0.08621870330192499,0.2873746160548474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.50010353e-17 -2.07345254e-16] [ 0.00000000e+00 1.00000000e+00 -9.63229517e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.332291475143047,0.4239770640671217,0.08621870330192499,0.2873746160548474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005032042046141193 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3317,0.42392624,0.91377979,0.71262688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331703110104674,0.4239217522797557,0.28737311655193876,0.9137797876235823 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.84190859e-18 -2.01971849e-17] [ 0.00000000e+00 1.00000000e+00 1.88785440e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331703110104674,0.4239217522797557,0.28737311655193876,0.9137797876235823 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005032320662373438 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331,0.42385759,0.91377552,0.71262606 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66549 -3.66549 -1.55364] (Cartesian), [-0.99998667 -0.99998667 -0.99999124] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331044225178389,0.4238598950120219,0.2873813061232411,0.9137828816865285 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.01377925e-16 -2.99537296e-17] [ 0.00000000e+00 -1.00000000e+00 -1.35247730e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.331044225178389,0.4238598950120219,0.2873813061232411,0.9137828816865285 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005032631523808188 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3303,0.42378893,0.9137707,0.71262519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66515 -3.66515 -1.55325] (Cartesian), [-0.99999698 -0.99999698 -0.99999911] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.330306541171897,0.42379073616367635,0.28737611314422484,0.9137720072983346 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.41344163e-16 -7.83815664e-18] [ 0.00000000e+00 1.00000000e+00 -7.83815664e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.330306541171897,0.42379073616367635,0.28737611314422484,0.9137720072983346 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005032978178543311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3295,0.4237124,0.91376528,0.71262429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.82541e-06 -3.82541e-06 -9.93965e-08] (Cartesian), [-5.53926577e-07 -5.53926577e-07 -1.04384200e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.329480872944532,0.42371343791633653,0.28737517708817406,0.9137647446892998 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.37646969e-17 -6.71413708e-17] [ 0.00000000e+00 -1.00000000e+00 -9.60955968e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.329480872944532,0.42371343791633653,0.28737517708817406,0.9137647446892998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005033364583406819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3286,0.42362798,0.91375916,0.71262336 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.61487e-06 -8.61487e-06 -4.96814e-06] (Cartesian), [-2.77578469e-06 -2.77578469e-06 -2.35104130e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.328556925648187,0.42362708034413715,0.7126216506651352,0.08623912729734329 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.71789442e-16 4.35163317e-17] [ 0.00000000e+00 -1.00000000e+00 3.72188260e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.328556925648187,0.42362708034413715,0.7126216506651352,0.08623912729734329 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005033795153730262 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3275,0.42352781,0.91375228,0.71262241 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66375 -3.66375 -1.55169] (Cartesian), [-0.99999026 -0.99999026 -0.99999681] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.327523407057509,0.42353062124255436,0.9137565883157386,0.7126267206830041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.31736493e-17 3.89932679e-17] [ 0.00000000e+00 -1.00000000e+00 1.04570894e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.327523407057509,0.42353062124255436,0.9137565883157386,0.7126267206830041 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005034274571202124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3264,0.4234276,0.91374453,0.71262145 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.49965e-06 -6.49965e-06 -9.56551e-06] (Cartesian), [-3.97066630e-06 -3.97066630e-06 -1.77431722e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.32636750173035,0.42342295009937486,0.28737663531978375,0.9137426167548091 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.48910736e-16 -1.17974721e-16] [ 0.00000000e+00 1.00000000e+00 -1.30698642e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.32636750173035,0.42342295009937486,0.28737663531978375,0.9137426167548091 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005034808187856397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3251,0.42329798,0.91373583,0.71262049 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.95095e-06 -4.95095e-06 -3.10070e+00] (Cartesian), [-9.99992662e-01 -9.99992662e-01 -1.35178134e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.325075245229576,0.4233027981671168,0.7126224892651363,0.08626616684733612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.10061241e-07 9.99999240e-01 -9.99999925e-01] [ 1.00000026e+00 -6.10061241e-07 -9.99999825e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.325075245229576,0.4233027981671168,0.7126224892651363,0.08626616684733612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005035401853460209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3236,0.4231662,0.91372606,0.71261956 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66179 -3.66179 -1.54954] (Cartesian), [-0.99998812 -0.99998812 -0.99999303] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.323631050945725,0.4231687791333728,0.08628022101403486,0.2873867267605701 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.97626660e-16 -8.64455292e-17] [ 0.00000000e+00 -1.00000000e+00 -1.69312818e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.323631050945725,0.4231687791333728,0.08628022101403486,0.2873867267605701 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005036062058704809 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.322,0.4230265,0.91371512,0.71261865 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.661 -3.661 1.54869] (Cartesian), [ 5.20982524e-06 5.20982524e-06 -9.99997589e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.322017654124951,0.423019356274444,0.28738389177795876,0.9137176593568124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.99122190e-16 2.18291990e-16] [ 0.00000000e+00 -1.00000000e+00 -1.69633209e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.322017654124951,0.423019356274444,0.28738389177795876,0.9137176593568124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00503679599010488 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3202,0.4228573,0.91370289,0.71261779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.6601 -3.6601 1.54769] (Cartesian), [ 2.05659685e-06 2.05659685e-06 -9.99997819e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.320215969008529,0.4228528275357319,0.0862985264037912,0.2873836264284326 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.98028175e-17 1.70056955e-16] [ 0.00000000e+00 -1.00000000e+00 -3.01955537e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.320215969008529,0.4228528275357319,0.0862985264037912,0.2873836264284326 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005037611593276417 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3182,0.42267224,0.91368925,0.71261698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.318204858763474,0.42266732464616324,0.2873830210830819,0.913689245086968 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.77737252e-16 4.54222746e-17] [ 0.00000000e+00 -1.00000000e+00 1.17236389e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.318204858763474,0.42266732464616324,0.2873830210830819,0.913689245086968 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005038517697872954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.316,0.42245763,0.91367408,0.71261623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.78052e-06 -7.78052e-06 1.30372e-06] (Cartesian), [-6.41679960e-07 -6.41679960e-07 -2.12699874e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.315961097399714,0.4224607674271559,0.2873828427890045,0.9136731598865038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.95201237e-16 1.68040645e-17] [0.00000000e+00 1.00000000e+00 5.60342711e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.315961097399714,0.4224607674271559,0.2873828427890045,0.9136731598865038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005039524043669265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3135,0.42223286,0.91365729,0.71261556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19001e-06 -8.19001e-06 -6.35613e-06] (Cartesian), [-3.17820792e-06 -3.17820792e-06 -2.23970899e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.313459049932586,0.4222308786926609,0.913655480419726,0.7126137490517932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.89528339e-17 1.02972137e-16] [ 0.00000000e+00 1.00000000e+00 -2.43065571e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.313459049932586,0.4222308786926609,0.913655480419726,0.7126137490517932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005040641456167483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3107,0.42197054,0.91363876,0.71261494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.88446e-06 -5.88446e-06 -3.08490e+00] (Cartesian), [-9.99993931e-01 -9.99993931e-01 -1.60982770e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.31067057769166,0.4219751353224295,0.28738655021663195,0.91364024180725 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.77933349e-16 5.66741884e-17] [ 0.00000000e+00 1.00000000e+00 4.98501224e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.31067057769166,0.4219751353224295,0.28738655021663195,0.91364024180725 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005041881832105859 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3076,0.42168427,0.91361841,0.71261436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.03338e-06 -7.03338e-06 -3.08149e+00] (Cartesian), [-9.99987104e-01 -9.99987104e-01 -1.92495863e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.307564833093526,0.42169077877591926,0.28738929459897755,0.9136220669341977 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.62688966e-16 -1.62098603e-16] [ 0.00000000e+00 -1.00000000e+00 -2.10467560e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.307564833093526,0.42169077877591926,0.28738929459897755,0.9136220669341977 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005043258240810232 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3041,0.42137977,0.91359618,0.71261381 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3041082488221,0.4213747710319361,0.9135961849385039,0.7126138144763379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.68031568e-07 9.99999919e-01 -6.62317332e-07] [ 7.65076583e-07 9.99999754e-01 -1.00000013e+00] [-9.99999485e-01 9.99999528e-01 -2.16571555e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [0.0, 1.0, -1.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3041082488221,0.4213747710319361,0.9135961849385039,0.7126138144763379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005044784917648087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3003,0.42102379,0.91357205,0.71261327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.13181e-06 -7.13181e-06 -2.98965e-06] (Cartesian), [-1.94961639e-06 -1.94961639e-06 -1.95384980e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.300264340943344,0.42102379890997177,0.7126119642747224,0.08642665259282745 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.80131936e-16 2.16492835e-18] [ 0.00000000e+00 -1.00000000e+00 3.25526748e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.300264340943344,0.42102379890997177,0.7126119642747224,0.08642665259282745 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005046476781779469 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.296,0.42062774,0.913546,0.71261271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2959944590540395,0.4206342635777137,0.08645400036959779,0.28738728853533835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.63672467e-16 3.43137230e-16] [ 0.00000000e+00 -1.00000000e+00 -5.42697191e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2959944590540395,0.4206342635777137,0.08645400036959779,0.28738728853533835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005048352263828944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2913,0.42019942,0.91351804,0.71261203 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.25989e-06 -9.25989e-06 1.97336e-07] (Cartesian), [-1.20559082e-06 -1.20559082e-06 -2.53999940e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.291253700545491,0.4202022235900008,0.9135167928018102,0.7126107783561573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.68458039e-16 1.05193494e-16] [ 0.00000000e+00 -1.00000000e+00 -5.82880811e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.291253700545491,0.4202022235900008,0.9135167928018102,0.7126107783561573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005050424127760615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.286,0.41972276,0.91348828,0.71261141 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.286000866163164,0.4197237413138711,0.9134882811882106,0.7126114125480882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.39370544e-17 -2.60796199e-16] [ 0.00000000e+00 -1.00000000e+00 -1.43280321e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.286000866163164,0.4197237413138711,0.9134882811882106,0.7126114125480882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005052712738839042 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2802,0.41919178,0.91345675,0.71261079 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.63019e-06 -2.63019e-06 -3.05180e+00] (Cartesian), [-9.99996244e-01 -9.99996244e-01 -7.22561125e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.280186849064654,0.41919426371946833,0.7126117972650302,0.08654426180315355 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.93973544e-17 1.49991998e-16] [ 0.00000000e+00 -1.00000000e+00 -8.02610121e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.280186849064654,0.41919426371946833,0.7126117972650302,0.08654426180315355 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005055233704316591 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2738,0.418612,0.91342354,0.71261033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.42875e-06 -7.42875e-06 -6.98537e-06] (Cartesian), [-3.31545536e-06 -3.31545536e-06 -2.04261540e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.273762856273421,0.41860933589748056,0.08657467277622813,0.28738788386067204 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.18913816e-16 2.33592662e-18] [ 0.00000000e+00 1.00000000e+00 -1.35309234e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.273762856273421,0.41860933589748056,0.08657467277622813,0.28738788386067204 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005058002367275076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2667,0.41796139,0.91338872,0.7126103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.38411e-06 -4.38411e-06 -3.03720e+00] (Cartesian), [-9.99996445e-01 -9.99996445e-01 -1.20663388e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.26667807946816,0.41796438420044707,0.9133895023803638,0.712611081460339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.44379643e-17 -1.16164022e-18] [ 0.00000000e+00 -1.00000000e+00 6.07549863e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.26667807946816,0.41796438420044707,0.9133895023803638,0.712611081460339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005061031882115389 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2589,0.4172533,0.9133523,0.7126111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.84788e-06 -3.84788e-06 7.20323e-07] (Cartesian), [-2.92268471e-07 -2.92268471e-07 -1.06018548e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.258880760591056,0.4172549020822359,0.2873884506147164,0.9133518445097213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.20529812e-17 2.07505868e-16] [ 0.00000000e+00 -1.00000000e+00 1.69028849e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.258880760591056,0.4172549020822359,0.2873884506147164,0.9133518445097213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005064332297999397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2503,0.41647932,0.91331419,0.71261331 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.62515 -3.62515 1.5098 ] (Cartesian), [ 3.20567480e-06 3.20567480e-06 -9.99997468e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.250318354371266,0.4164766479130348,0.08668772628584073,0.2873886030317887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.06448443e-16 -1.50019253e-16] [ 0.00000000e+00 -1.00000000e+00 7.35901434e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.250318354371266,0.4164766479130348,0.08668772628584073,0.2873886030317887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050679143137532506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2409,0.41562513,0.91327443,0.71261748 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.62044 -3.62044 -1.50475] (Cartesian), [-0.99999352 -0.99999352 -0.99999232] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.240935641736202,0.4156252786829216,0.08673029311785804,0.2873872407620255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.07342920e-16 -1.76151604e-17] [ 0.00000000e+00 1.00000000e+00 -2.64921695e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.240935641736202,0.4156252786829216,0.08673029311785804,0.2873872407620255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005071790600089532 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2307,0.41469014,0.91323326,0.71262406 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.07047e-06 -5.07047e-06 -2.99849e+00] (Cartesian), [-9.99986177e-01 -9.99986177e-01 -1.40248877e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.230674647644499,0.4146962346195119,0.9132373973416912,0.7126282033135536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.17095404e-06 -1.00000112e+00 9.99999973e-01] [-9.99999146e-01 -1.17095404e-06 1.00000016e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.230674647644499,0.4146962346195119,0.9132373973416912,0.7126282033135536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075972460773511 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2195,0.41368516,0.91319096,0.71263354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.78330e-06 -4.78330e-06 -1.93574e-06] (Cartesian), [-1.31069880e-06 -1.31069880e-06 -1.32511001e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.219476083517359,0.41368518980725016,0.28736558439918436,0.9131900838271836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.22424483e-16 1.31774231e-16] [ 0.00000000e+00 1.00000000e+00 -4.07568813e-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=7.219476083517359,0.41368518980725016,0.28736558439918436,0.9131900838271836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00508046938904903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.2073,0.41258169,0.91314788,0.71264641 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.12999e-06 -4.12999e-06 -2.97359e+00] (Cartesian), [-9.99984192e-01 -9.99984192e-01 -1.14606075e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.207279350054546,0.41258824130589644,0.28735847972333484,0.9131527624520537 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.09234520e-17 7.66799530e-17] [ 0.00000000e+00 1.00000000e+00 -3.91346502e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.207279350054546,0.41258824130589644,0.28735847972333484,0.9131527624520537 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005085288741668855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.194,0.41139839,0.91310435,0.71266317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.597 -3.597 -1.47979] (Cartesian), [-0.99998895 -0.99998895 -0.99999689] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.194022400764847,0.41140214007048914,0.7126678927350264,0.08690037698281494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.05043617e-16 1.69993327e-18] [ 0.00000000e+00 -1.00000000e+00 -2.84687683e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.194022400764847,0.41140214007048914,0.7126678927350264,0.08690037698281494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005090435217825711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1796,0.41012034,0.91306072,0.71268428 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58979 -3.58979 -1.47224] (Cartesian), [-0.9999843 -0.9999843 -0.99999146] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.179641281385144,0.41012457302341715,0.9130687982940242,0.712692355253111 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.68394847e-07 -9.99999217e-01 9.99999893e-01] [-1.00000018e+00 5.68394847e-07 9.99999804e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.179641281385144,0.41012457302341715,0.9130687982940242,0.712692355253111 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005095910576694103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1641,0.40874639,0.9130173,0.71271007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.19976e-06 -6.19976e-06 -2.92829e+00] (Cartesian), [-9.99981856e-01 -9.99981856e-01 -1.73079293e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.164069001180566,0.40875453131678113,0.7127155429060985,0.08698817011360216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.98040600e-17 -9.92525817e-17] [ 0.00000000e+00 1.00000000e+00 -3.26015264e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.164069001180566,0.40875453131678113,0.7127155429060985,0.08698817011360216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005101713172027794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1472,0.40729237,0.91297429,0.71274073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.57359 -3.57359 -1.4555 ] (Cartesian), [-0.99999337 -0.99999337 -0.99999234] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.147234725784162,0.40729267055548635,0.28726402854851296,0.9129790534874134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.17930716e-16 -1.75149311e-16] [ 0.00000000e+00 -1.00000000e+00 -1.45953123e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.147234725784162,0.40729267055548635,0.28726402854851296,0.9129790534874134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005107837771333516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1291,0.40574547,0.91293174,0.71277619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.55113e-06 -7.55113e-06 -8.39021e-06] (Cartesian), [-3.95982320e-06 -3.95982320e-06 -2.11840765e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.129062244332905,0.40574173432266786,0.2872217806070887,0.912929715725036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.06782293e-16 -3.50590592e-18] [ 0.00000000e+00 -1.00000000e+00 -1.55592468e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.129062244332905,0.40574173432266786,0.2872217806070887,0.912929715725036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051142753936704735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.1095,0.40410718,0.9128895,0.71281605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.26511e-06 -6.26511e-06 -2.90042e-06] (Cartesian), [-1.89078376e-06 -1.89078376e-06 -1.76246926e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.109468674444077,0.4041069207383357,0.7128148278901884,0.08710928338267965 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.47015722e-07 1.00000005e+00 -1.00000010e+00] [ 1.00000030e+00 -1.47015721e-07 -1.00000007e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.109468674444077,0.4041069207383357,0.7128148278901884,0.08710928338267965 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00512101338650402 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0884,0.40238982,0.91284716,0.71285951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.20127e-06 -7.20127e-06 -2.85229e+00] (Cartesian), [-9.99987149e-01 -9.99987149e-01 -2.03185672e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.08836399363304,0.4023960333357981,0.08715644185830437,0.2871441002879882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.38218860e-16 -1.48015443e-16] [ 0.00000000e+00 -1.00000000e+00 -2.36245389e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.08836399363304,0.4023960333357981,0.08715644185830437,0.2871441002879882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005128035982490959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0657,0.4006114,0.91280402,0.71290534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81266e-06 -9.81266e-06 -2.83059e+00] (Cartesian), [-9.99984217e-01 -9.99984217e-01 -2.77756716e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.065650936680283,0.40061965038816116,0.08720031631278165,0.2870989995659017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.38713097e-16 7.82601055e-17] [ 0.00000000e+00 -1.00000000e+00 6.44354739e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.065650936680283,0.40061965038816116,0.08720031631278165,0.2870989995659017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005135325075009386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.0412,0.39879566,0.9127592,0.71295197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52059 -3.52059 1.40399] (Cartesian), [ 4.74760379e-06 4.74760379e-06 -9.99993037e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.041229026454365,0.3987901655282959,0.7129558709856273,0.08724470226052894 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06017889e-16 -1.56484686e-17] [ 0.00000000e+00 -1.00000000e+00 1.15214864e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.041229026454365,0.3987901655282959,0.7129558709856273,0.08724470226052894 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005142861508703267 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.015,0.39692088,0.91271175,0.71299756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66865e-07 -1.66865e-07 -2.78440e+00] (Cartesian), [-9.99999438e-01 -9.99999438e-01 -4.75737761e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.014999165676666,0.39692116367720254,0.08728842042173873,0.28700260786208487 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.85504815e-16 2.96298972e-18] [ 0.00000000e+00 -1.00000000e+00 -1.25654161e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.014999165676666,0.39692116367720254,0.08728842042173873,0.28700260786208487 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005150626738765051 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.9869,0.39502498,0.91266094,0.7130403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.36566e-06 -5.36566e-06 -1.33253e-06] (Cartesian), [-1.25076487e-06 -1.25076487e-06 -1.53592598e-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=6.986873171716908,0.39502554322329453,0.912660008797726,0.7130393685010903 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.84420799e-16 1.03086634e-16] [ 0.00000000e+00 1.00000000e+00 1.81107610e-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=6.986873171716908,0.39502554322329453,0.912660008797726,0.7130393685010903 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005158602466813477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.9568,0.39311178,0.91260605,0.71307834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.53808e-06 -5.53808e-06 -2.73480e+00] (Cartesian), [-9.99994342e-01 -9.99994342e-01 -1.59214065e-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=6.956772309619167,0.39311587737804654,0.28692301269750065,0.9126074027398294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.79464172e-17 6.12535181e-17] [ 0.00000000e+00 -1.00000000e+00 2.29849267e-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=6.956772309619167,0.39311587737804654,0.28692301269750065,0.9126074027398294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00516677365914767 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.9246,0.39119949,0.91254625,0.71311012 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46229 -3.46229 -1.35444] (Cartesian), [-0.99998546 -0.99998546 -0.99999213] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.924634464208768,0.3912029547563646,0.2868973486403841,0.9125537207572756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.77781625e-17 -7.04587319e-17] [ 0.00000000e+00 1.00000000e+00 -2.50675468e-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=6.924634464208768,0.3912029547563646,0.2868973486403841,0.9125537207572756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00517512735849635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.8904,0.38929525,0.91248075,0.71313433 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.4452 -3.4452 -1.3412] (Cartesian), [-0.99999715 -0.99999715 -0.99999783] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.890414982438542,0.3892957797514643,0.9124824277747482,0.7131360096167874 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.02349035e-16 -2.09040772e-17] [ 0.00000000e+00 1.00000000e+00 2.75160329e-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=6.890414982438542,0.3892957797514643,0.9124824277747482,0.7131360096167874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005183654642375253 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.8541,0.38740316,0.91240878,0.7131502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40754e-06 -1.40754e-06 -4.43833e-06] (Cartesian), [-1.87687007e-06 -1.87687007e-06 -4.10715176e-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=6.854092962304883,0.3874003200585818,0.7131494416036079,0.08759045616343286 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.89055554e-17 -2.55499808e-17] [ 0.00000000e+00 -1.00000000e+00 -1.04558325e-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=6.854092962304883,0.3874003200585818,0.7131494416036079,0.08759045616343286 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00519235032198581 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.8157,0.38552166,0.91232964,0.71315743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.00741e-06 -6.00741e-06 -4.90797e-06] (Cartesian), [-2.74928177e-06 -2.74928177e-06 -1.76282303e-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=6.815669962968883,0.38551975850879894,0.713155921173793,0.08766885874930219 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.24781407e-16 1.54580668e-16] [ 0.00000000e+00 -1.00000000e+00 3.08402236e-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=6.815669962968883,0.38551975850879894,0.713155921173793,0.08766885874930219 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005201211827180376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7752,0.38364919,0.91224255,0.71315576 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19002e-06 -8.19002e-06 -2.59929e+00] (Cartesian), [-9.99984462e-01 -9.99984462e-01 -2.41766132e-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=6.775159049877653,0.38365645901930007,0.9122469266274991,0.7131601309394024 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.67636132e-07 1.00000043e+00 -9.99999931e-01] [ 9.99999451e-01 5.67636132e-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=6.775159049877653,0.38365645901930007,0.9122469266274991,0.7131601309394024 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005210239032613989 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7326,0.38181386,0.91214666,0.71314492 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71253e-06 -3.71253e-06 -3.28906e-06] (Cartesian), [-1.83092678e-06 -1.83092678e-06 -1.10285484e-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=6.732581437359024,0.38181247006997987,0.7131439411695546,0.08785236357001525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.44634410e-17 9.56854184e-17] [ 0.00000000e+00 1.00000000e+00 3.74440893e-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=6.732581437359024,0.38181247006997987,0.7131439411695546,0.08785236357001525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005219434820461168 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.688,0.37999402,0.91204098,0.7131246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64779e-06 -6.64779e-06 -8.74223e-06] (Cartesian), [-4.43397865e-06 -4.43397865e-06 -1.98798536e-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=6.687966761045192,0.3799893727645437,0.2868732628322487,0.9120388384197511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.04515282e-17 3.69056334e-18] [ 0.00000000e+00 1.00000000e+00 2.39273381e-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=6.687966761045192,0.3799893727645437,0.2868732628322487,0.9120388384197511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005228805227425624 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6414,0.37818833,0.91192439,0.71309438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.82075e-06 -9.82075e-06 -3.39476e-06] (Cartesian), [-2.83031553e-06 -2.83031553e-06 -2.95745554e-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=6.641350896250573,0.37818857041442616,0.7130924470664942,0.0880736839232592 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.24605740e-17 1.64451308e-18] [ 0.00000000e+00 -1.00000000e+00 1.03005873e-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=6.641350896250573,0.37818857041442616,0.7130924470664942,0.0880736839232592 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005238360411047187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5928,0.37641063,0.91179561,0.71305376 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.69273e-06 -4.69273e-06 -1.25836e-06] (Cartesian), [-1.21887610e-06 -1.21887610e-06 -1.42359747e-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=6.592776536367963,0.3764110152942751,0.08820351047602623,0.28694535590667547 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.04181272e-17 2.26745269e-16] [ 0.00000000e+00 -1.00000000e+00 5.06220552e-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=6.592776536367963,0.3764110152942751,0.08820351047602623,0.28694535590667547 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005248114122055725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5423,0.37465417,0.91165315,0.71300209 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.04254e-06 -2.04254e-06 -2.45110e+00] (Cartesian), [-9.9999233e-01 -9.9999233e-01 -6.2441135e-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=6.542289787297463,0.3746577491708187,0.9116554969669435,0.7130044389168426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.78453961e-16 2.05103028e-16] [ 0.00000000e+00 -1.00000000e+00 8.53918776e-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=6.542289787297463,0.3746577491708187,0.9116554969669435,0.7130044389168426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005258084987484484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4899,0.37293333,0.91149526,0.71293851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24494 -3.24494 -1.21015] (Cartesian), [-0.9999971 -0.9999971 -0.99999067] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.489940524199253,0.37292968474609783,0.28706556285804485,0.9114993351865315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.01434831e-16 -3.30494957e-17] [ 0.00000000e+00 -1.00000000e+00 1.25308818e-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=6.489940524199253,0.37292968474609783,0.28706556285804485,0.9114993351865315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005268297136506854 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4358,0.37122036,0.91131989,0.71286196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68944e-06 -3.68944e-06 -2.38909e+00] (Cartesian), [-9.99979470e-01 -9.99979470e-01 -1.14653985e-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=6.4357815528047775,0.37122770527364124,0.9113263526805955,0.712868425384479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.90260201e-17 -1.87355602e-17] [ 0.00000000e+00 -1.00000000e+00 -1.87355602e-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=6.4357815528047775,0.37122770527364124,0.9113263526805955,0.712868425384479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005278781490829678 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3799,0.36955125,0.91112461,0.71277108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66986e-06 -6.66986e-06 -5.43428e-07] (Cartesian), [-1.27594545e-06 -1.27594545e-06 -2.09090891e-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=6.379866650706641,0.3695527558513166,0.911123486989163,0.7127699592512036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.48067043e-17 -1.50714839e-17] [ 0.00000000e+00 1.00000000e+00 9.01045063e-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=6.379866650706641,0.3695527558513166,0.911123486989163,0.7127699592512036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005289575987612017 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3222,0.3679099,0.9109065,0.71266414 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16109 -3.16109 -1.163 ] (Cartesian), [-0.99999566 -0.99999566 -0.99998896] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.322249809787029,0.3679061374430208,0.9109116291722346,0.712669266411837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.98797308e-07 -1.00000066e+00 9.99999883e-01] [-9.99999095e-01 -8.98797308e-07 9.99999997e-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=6.322249809787029,0.3679061374430208,0.9109116291722346,0.712669266411837 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053007284392625285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.263,0.36629411,0.91066205,0.71253895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20122e-06 -3.20122e-06 -7.06850e-06] (Cartesian), [-3.59234553e-06 -3.59234553e-06 -1.02226670e-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=6.262983993881668,0.36628940305312346,0.2874595097571522,0.9106605148748064 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.52397527e-08 -1.00000022e+00 1.00000016e+00] [-1.00000039e+00 9.52397527e-08 1.00000015e+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=6.262983993881668,0.36628940305312346,0.2874595097571522,0.9106605148748064 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053122980943295026 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2021,0.36469905,0.910387,0.71239276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10105 -3.10105 -1.13094] (Cartesian), [-0.99998475 -0.99998475 -0.99999679] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.202119897770216,0.3647046119349391,0.28761339258230967,0.91039314994213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.98057593e-16 -9.89794830e-17] [ 0.00000000e+00 -1.00000000e+00 -1.19039303e-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=6.202119897770216,0.3647046119349391,0.28761339258230967,0.91039314994213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005324358935511305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1397,0.36316107,0.91007609,0.71222205 --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=6.139704187577817,0.36315453623399496,0.287777952195833,0.9100760871334825 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.79430047e-07 1.00000019e+00 -9.99999806e-01] [ 9.99999175e-01 5.79430048e-07 -9.99999877e-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=6.139704187577817,0.36315453623399496,0.287777952195833,0.9100760871334825 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005337003973618103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0758,0.36164785,0.90972282,0.71202233 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.37524e-06 -4.37524e-06 -7.64408e-06] (Cartesian), [-4.19902370e-06 -4.19902370e-06 -1.44022376e-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=6.075778123782804,0.36164286151936054,0.2879757947084546,0.9097209354640796 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.19356866e-16 -1.96921909e-16] [ 0.00000000e+00 1.00000000e+00 -7.97196463e-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=6.075778123782804,0.36164286151936054,0.2879757947084546,0.9097209354640796 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005350350495172827 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0104,0.3601757,0.90931903,0.71178783 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.00188e-06 -5.00189e-06 -3.16210e-06] (Cartesian), [-2.29290916e-06 -2.29290750e-06 -1.66441695e-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=6.010374990574868,0.3601745681683387,0.9093177114682014,0.7117865154737939 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.62026441e-19 1.08124397e-16] [ 0.00000000e+00 1.00000000e+00 1.35882536e-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=6.010374990574868,0.3601745681683387,0.9093177114682014,0.7117865154737939 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005364548938924944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9435,0.35876167,0.90885438,0.71151108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.97175 -2.97175 1.06614] (Cartesian), [ 2.71301039e-06 2.71301038e-06 -9.99997125e-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=5.9435170869745795,0.3587563607695737,0.7115129444800582,0.09114748256458682 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.36581097e-16 1.87031639e-16] [ 0.00000000e+00 -1.00000000e+00 1.17455264e-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=5.9435170869745795,0.3587563607695737,0.7115129444800582,0.09114748256458682 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053797930855671704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8752,0.3574006,0.90831557,0.71118225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.9376 -2.9376 1.0499] (Cartesian), [ 4.37372181e-06 4.37372180e-06 -9.99998070e-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=5.8752113362953144,0.35739747280826756,0.2888198523514153,0.9083176669154056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.59165174e-07 -9.99999465e-01 1.00000001e+00] [-1.00000045e+00 5.59165174e-07 9.99999945e-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=5.8752113362953144,0.35739747280826756,0.2888198523514153,0.9083176669154056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005396336120816925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8054,0.35611672,0.90768532,0.71078832 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.90269 -2.90269 1.0337 ] (Cartesian), [ 1.03565917e-05 1.03565917e-05 -9.99989106e-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=5.80544324443706,0.3561105695036744,0.9076924000711942,0.7107954031153323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.49576507e-17 -5.01028007e-17] [ 0.00000000e+00 -1.00000000e+00 1.03307615e-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=5.80544324443706,0.3561105695036744,0.9076924000711942,0.7107954031153323 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005414511830309627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7342,0.35490565,0.90694084,0.71031182 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66365e-06 -6.66365e-06 -2.03509e+00] (Cartesian), [-9.99979864e-01 -9.99979864e-01 -2.32419125e-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=5.734166681751429,0.3549135309355092,0.9069467795508075,0.7103177557714537 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.26795068e-16 -2.14558228e-16] [ 0.00000000e+00 1.00000000e+00 1.58317789e-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=5.734166681751429,0.3549135309355092,0.9069467795508075,0.7103177557714537 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005434762428875457 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6613,0.35382333,0.90605187,0.7097291 --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=5.6612897242993565,0.35383190943106296,0.2902709030234325,0.9060518710179282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.24512844e-17 -7.21982548e-17] [ 0.00000000e+00 1.00000000e+00 -7.20241521e-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=5.6612897242993565,0.35383190943106296,0.2902709030234325,0.9060518710179282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005457672230860066 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5867,0.35289169,0.90497796,0.70900801 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.76586e-06 -9.76586e-06 -1.97149e+00] (Cartesian), [-9.99973098e-01 -9.99973098e-01 -3.49614096e-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=5.586651170676912,0.35290309433502515,0.09502983983139862,0.29099979608361726 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.43856820e-17 -8.40105356e-18] [ 0.00000000e+00 -1.00000000e+00 3.99929546e-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=5.586651170676912,0.35290309433502515,0.09502983983139862,0.29099979608361726 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005484002392816756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.51,0.35217786,0.90366516,0.70810494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27105e-06 -3.27105e-06 -1.94050e+00] (Cartesian), [-9.99988723e-01 -9.99988723e-01 -1.18731750e-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=5.509983644761703,0.3521830843766402,0.903668519275084,0.7081083011052172 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.79114332e-17 2.20781858e-16] [ 0.00000000e+00 -1.00000000e+00 1.29937093e-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=5.509983644761703,0.3521830843766402,0.903668519275084,0.7081083011052172 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005514699258218789 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4309,0.35174649,0.90204303,0.70696214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.81370e-06 -7.81370e-06 -1.91029e+00] (Cartesian), [-9.99973538e-01 -9.99973538e-01 -2.87751798e-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=5.430860931516617,0.35175699114810843,0.9020508877978829,0.7069700032298034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.53127231e-17 7.77956940e-19] [ 0.00000000e+00 1.00000000e+00 -1.25281832e-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=5.430860931516617,0.35175699114810843,0.9020508877978829,0.7069700032298034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005550849478176564 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3486,0.3517556,0.9000221,0.70550564 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.6743 -2.6743 -0.940697] (Cartesian), [-0.99999392 -0.99999392 -0.99999776] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.348611956845772,0.35175718077556134,0.7055084112747854,0.09998067248035225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.62099418e-17 1.07973808e-16] [ 0.00000000e+00 1.00000000e+00 3.43138228e-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=5.348611956845772,0.35175718077556134,0.7055084112747854,0.09998067248035225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005593568963947845 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.2622,0.35240014,0.89748913,0.70364258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.93315e-06 -5.93315e-06 -4.58831e-06] (Cartesian), [-3.60182344e-06 -3.60182344e-06 -2.25502012e-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=5.262170334259091,0.3523977669627184,0.10250891721746795,0.2963554723911017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.27635622e-07 1.00000047e+00 -9.99999973e-01] [ 9.99999541e-01 5.27635622e-07 -1.00000003e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.262170334259091,0.3523977669627184,0.10250891721746795,0.2963554723911017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005644117629860239 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1696,0.35406995,0.89427024,0.7012355 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.5848 -2.5848 -0.915193] (Cartesian), [-0.99998523 -0.99998523 -0.99999639] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.16961865709913,0.35407514017498715,0.8942763679814291,0.7012416283119847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.36766051e-16 1.17652477e-16] [ 0.00000000e+00 -1.00000000e+00 -2.99973225e-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=5.16961865709913,0.35407514017498715,0.8942763679814291,0.7012416283119847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005706174450122841 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0656,0.3579043,0.88985747,0.69789448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.5524e-06 -2.5524e-06 -1.8130e+00] (Cartesian), [-9.99995568e-01 -9.99995568e-01 -1.00774101e-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=5.065587237994643,0.35790696394007326,0.30210666328886115,0.8898586091132359 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.25412321e-16 -7.61462940e-17] [ 0.00000000e+00 -1.00000000e+00 4.08440970e-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=5.065587237994643,0.35790696394007326,0.30210666328886115,0.8898586091132359 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:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00502969871946198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3371,0.42444563,0.91381361,0.71263595 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66854 -3.66854 1.55709] (Cartesian), [ 8.95877278e-06 8.95877278e-06 -9.99990657e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.337148554077456,0.4244364518332101,0.9138197115926139,0.7126420458928069 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.80302004e-07 9.99999875e-01 -9.99999747e-01] [ 9.99999240e-01 3.80302004e-07 -9.99999810e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.337148554077456,0.4244364518332101,0.9138197115926139,0.7126420458928069 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005027727852658362 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3416,0.42485289,0.91383822,0.71264727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64597e-06 -6.64597e-06 -3.11909e+00] (Cartesian), [-9.99986337e-01 -9.99986337e-01 -1.81050454e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.341566770155319,0.42485964357562817,0.9138421733942967,0.7126512237175975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.60335911e-16 9.53225472e-17] [ 0.00000000e+00 1.00000000e+00 -1.09965517e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.341566770155319,0.42485964357562817,0.9138421733942967,0.7126512237175975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050256180764669724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3461,0.4253005,0.91385916,0.71266429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21721e-06 -1.21721e-06 -1.22785e-06] (Cartesian), [-5.58695664e-07 -5.58695664e-07 -3.31389719e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.346093913927961,0.42530001663278294,0.08614054418416932,0.2873354105754704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.83151180e-17 -6.96474001e-17] [ 0.00000000e+00 -1.00000000e+00 -5.23037097e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.346093913927961,0.42530001663278294,0.08614054418416932,0.2873354105754704 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00502344108772246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3507,0.42574177,0.91388005,0.71268398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.350706272597659,0.42574734396615493,0.9138800512667876,0.7126839768274282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.37558420e-16 -2.13644436e-16] [ 0.00000000e+00 -1.00000000e+00 1.19422471e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.350706272597659,0.42574734396615493,0.9138800512667876,0.7126839768274282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005021463678449358 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3553,0.42616889,0.91391306,0.71269369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.37803e-06 -4.37803e-06 4.34557e-07] (Cartesian), [-4.56590641e-07 -4.56590641e-07 -1.19044581e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.355278109847836,0.42617045373239393,0.9139125108553973,0.7126931397478247 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.87175631e-16 -2.46377521e-16] [ 0.00000000e+00 -1.00000000e+00 1.45114699e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.355278109847836,0.42617045373239393,0.9139125108553973,0.7126931397478247 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005019447325138211 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3599,0.42659547,0.9139472,0.71270408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67995 -3.67995 -1.56984] (Cartesian), [-0.99999011 -0.99999011 -0.99999855] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.359910700581867,0.42659995120224703,0.2872997004104755,0.9139509816397231 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.84617659e-16 -2.37692144e-16] [ 0.00000000e+00 -1.00000000e+00 7.02796324e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.359910700581867,0.42659995120224703,0.2872997004104755,0.9139509816397231 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005017390496008986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3646,0.42704288,0.91398251,0.71271519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.364605900307429,0.4270360718980398,0.2872848115969009,0.9139825098198477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.37976463e-07 9.99999538e-01 -9.99999838e-01] [ 9.99999768e-01 -1.37976463e-07 -9.99999815e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.364605900307429,0.4270360718980398,0.2872848115969009,0.9139825098198477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005015291535678219 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3694,0.42747035,0.91401905,0.71272704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88826e-06 -6.88826e-06 -3.15019e+00] (Cartesian), [-9.99982008e-01 -9.99982008e-01 -1.86943094e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3693655587041835,0.42747908200047285,0.28727833536561886,0.9140244227779772 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.79557425e-16 8.66361669e-18] [ 0.00000000e+00 1.00000000e+00 1.37597474e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3693655587041835,0.42747908200047285,0.28727833536561886,0.9140244227779772 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005013148674434957 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3742,0.42792439,0.91405687,0.71273967 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66482e-06 -1.66482e-06 -3.15559e+00] (Cartesian), [-9.99986787e-01 -9.99986787e-01 -4.51526099e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.374191675888764,0.4279292627127517,0.2872645864553218,0.914061122143498 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.90717621e-07 -9.99999489e-01 1.00000004e+00] [-1.00000047e+00 5.90717621e-07 9.99999941e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.374191675888764,0.4279292627127517,0.2872645864553218,0.914061122143498 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005010960016420512 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3791,0.42838558,0.91409603,0.71275311 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74972e-06 -2.74972e-06 7.98988e-07] (Cartesian), [-1.19880927e-07 -1.19880927e-07 -7.45273847e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.379086251385649,0.42838691954922825,0.08590368122745093,0.28724660321238504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.57097973e-17 -2.94422564e-17] [ 0.00000000e+00 -1.00000000e+00 6.22091356e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.379086251385649,0.42838691954922825,0.08590368122745093,0.28724660321238504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050087234659551205 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3841,0.42885389,0.9141366,0.7127674 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.71513e-06 -9.71513e-06 -6.39617e-06] (Cartesian), [-3.33553329e-06 -3.33553329e-06 -2.63138200e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.384051424350932,0.42885238012437715,0.2872306088051926,0.9141346147164318 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.98567780e-17 4.56608230e-19] [ 0.00000000e+00 -1.00000000e+00 -8.87097202e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.384051424350932,0.42885238012437715,0.2872306088051926,0.9141346147164318 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00500643689040771 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3891,0.42932157,0.91417865,0.71278259 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10626e-06 -2.10626e-06 -3.17229e+00] (Cartesian), [-9.99988258e-01 -9.99988258e-01 -5.70100013e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.389089468712588,0.4293259902271987,0.2872211353846582,0.9141823777069165 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.84036645e-07 -1.00000055e+00 9.99999882e-01] [-9.99999245e-01 -7.84036645e-07 1.00000001e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.389089468712588,0.4293259902271987,0.2872211353846582,0.9141823777069165 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005004098004551944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3942,0.42980985,0.91422226,0.71279871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.394202726371867,0.4298081242283363,0.7127987076216801,0.08577774435216079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.09018358e-16 8.18826126e-17] [ 0.00000000e+00 -1.00000000e+00 5.56929512e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.394202726371867,0.4298081242283363,0.7127987076216801,0.08577774435216079 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050017042514794476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.3994,0.43030516,0.91426749,0.71281581 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.399393736924083,0.4302991826160929,0.28718419063678224,0.9142674911390829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.37774265e-07 -1.00000058e+00 9.99999970e-01] [-9.99999519e-01 -6.37774265e-07 1.00000008e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.399393736924083,0.4302991826160929,0.28718419063678224,0.9142674911390829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004999252976632839 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4047,0.43079396,0.91431445,0.71283394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.98895e-06 -6.98895e-06 -3.18989e+00] (Cartesian), [-9.99989422e-01 -9.99989422e-01 -1.88771537e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.404665055231628,0.43079960150329716,0.28716895633278805,0.9143173439278616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.33026980e-16 -1.14861981e-16] [ 0.00000000e+00 -1.00000000e+00 -6.83883522e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.404665055231628,0.43079960150329716,0.28716895633278805,0.9143173439278616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004996741296382908 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.41,0.43130904,0.91436321,0.71285316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.705 -3.705 -1.598] (Cartesian), [-0.99999644 -0.99999644 -0.99999737] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.41001948815347,0.43130984585604315,0.91436527705033,0.7128552195614819 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.17779051e-07 -1.00000075e+00 1.00000011e+00] [-9.99999887e-01 -5.17779051e-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=7.41001948815347,0.43130984585604315,0.91436527705033,0.7128552195614819 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049941661378305625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4155,0.43182523,0.91441389,0.71287351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.00128e-06 -8.00128e-06 -3.20220e+00] (Cartesian), [-9.99994461e-01 -9.99994461e-01 -2.15799964e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4154599936011945,0.4318304186507574,0.0855872355673115,0.2871276183355098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.15983719e-17 2.75656302e-17] [ 0.00000000e+00 1.00000000e+00 8.00754372e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4154599936011945,0.4318304186507574,0.0855872355673115,0.2871276183355098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004991524121225134 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.421,0.43236761,0.91446659,0.71289506 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.420989604142086,0.43236187066437876,0.9144665936927323,0.7128950610569171 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.15214185e-07 9.99999300e-01 -9.99999958e-01] [ 1.00000032e+00 -6.15214185e-07 -9.99999853e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.420989604142086,0.43236187066437876,0.9144665936927323,0.7128950610569171 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004988811594750444 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4266,0.43290335,0.91452143,0.71291788 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.7133 -3.7133 -1.6075] (Cartesian), [-0.99999676 -0.99999676 -0.99999843] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.426611640464442,0.43290479157935213,0.08548016604005065,0.2870837199513798 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.35459378e-08 1.00000060e+00 -1.00000025e+00] [ 1.00000044e+00 9.35459379e-08 -1.00000027e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.426611640464442,0.43290479157935213,0.08548016604005065,0.2870837199513798 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00498602482309675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4323,0.43345936,0.91457859,0.7129421 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71614 -3.71614 -1.6108 ] (Cartesian), [-0.99999451 -0.99999451 -0.9999933 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.432329832445659,0.4334594687634056,0.08542546859057197,0.28706196574106047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.76067222e-16 -9.51907318e-17] [ 0.00000000e+00 -1.00000000e+00 2.14947339e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.432329832445659,0.4334594687634056,0.08542546859057197,0.28706196574106047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004983160687582511 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4382,0.43401629,0.91463857,0.71296851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.40022e-06 -9.40022e-06 -3.22829e+00] (Cartesian), [-9.99989381e-01 -9.99989381e-01 -2.52756834e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.438152998920949,0.43402284986058254,0.2870341877840198,0.9146412667338635 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.88973995e-16 -6.19952079e-17] [ 0.00000000e+00 -1.00000000e+00 1.97134061e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.438152998920949,0.43402284986058254,0.2870341877840198,0.9146412667338635 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004980214798718221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4441,0.43458578,0.914702,0.71299821 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.59726e-06 -2.59726e-06 -3.23509e+00] (Cartesian), [-9.99987445e-01 -9.99987445e-01 -6.97804847e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.444087013683735,0.4345908021434911,0.28700574413278446,0.9147059501199992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.78021715e-17 1.00092060e-17] [ 0.00000000e+00 1.00000000e+00 5.08784913e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.444087013683735,0.4345908021434911,0.28700574413278446,0.9147059501199992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004977180363182847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4501,0.43516194,0.91476932,0.71303213 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.72504 -3.72504 -1.621 ] (Cartesian), [-0.9999959 -0.9999959 -0.99999312] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.450131261161727,0.43516069053446327,0.9147729814992566,0.7130357910990788 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.62669570e-17 8.58677016e-17] [0.00000000e+00 1.00000000e+00 1.38660402e-16] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.450131261161727,0.43516069053446327,0.9147729814992566,0.7130357910990788 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004974047897947442 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4563,0.43572549,0.91484088,0.71307119 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54361e-06 -3.54361e-06 -3.24889e+00] (Cartesian), [-9.99987542e-01 -9.99987542e-01 -9.50503177e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4562822819335155,0.4357308236840051,0.28693264862882273,0.9148447201545526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.41650499e-17 6.17716256e-17] [ 0.00000000e+00 1.00000000e+00 -8.96412697e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4562822819335155,0.4357308236840051,0.28693264862882273,0.9148447201545526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049708038854674366 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4625,0.43630151,0.91491662,0.71311564 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73125 -3.73125 -1.62794] (Cartesian), [-0.99999161 -0.99999161 -0.99999726] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.462520468118389,0.4363037562836509,0.28688806797725364,0.9149203319996158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.07636446e-16 -2.01823136e-16] [ 0.00000000e+00 -1.00000000e+00 -9.08008340e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.462520468118389,0.4363037562836509,0.28688806797725364,0.9149203319996158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004967431676387492 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4688,0.4368841,0.91499638,0.71316571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73439 -3.73439 -1.6315 ] (Cartesian), [-0.99999618 -0.99999618 -0.99999387] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.468825814237717,0.43688325126642036,0.9149996940019399,0.7131690264440416 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.33526900e-16 1.78500998e-16] [ 0.00000000e+00 -1.00000000e+00 2.29239713e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.468825814237717,0.43688325126642036,0.9149996940019399,0.7131690264440416 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004963909896692193 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4752,0.43747324,0.91507968,0.71322102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29669e-06 -6.29669e-06 -3.27020e+00] (Cartesian), [-9.99996137e-01 -9.99996137e-01 -1.68469513e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.475168516547371,0.43747714583544933,0.9150804025968383,0.713221750088606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.62727717e-17 -1.01295092e-16] [ 0.00000000e+00 1.00000000e+00 -2.00042852e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.475168516547371,0.43747714583544933,0.9150804025968383,0.713221750088606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004960210711927692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4815,0.43809397,0.91516568,0.71328051 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.481509220000593,0.4380985299331931,0.7132805104772356,0.08483431575324896 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.68362547e-17 -1.56203586e-16] [ 0.00000000e+00 1.00000000e+00 -3.62493388e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.481509220000593,0.4380985299331931,0.7132805104772356,0.08483431575324896 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004956295763698857 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4878,0.43876706,0.91525303,0.71334191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01989e-06 -1.01989e-06 -3.28540e+00] (Cartesian), [-9.99996274e-01 -9.99996274e-01 -2.72413979e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.48779490057371,0.4387690546332044,0.08474812426651887,0.2866592427546779 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.65717612e-17 5.71423001e-17] [ 0.00000000e+00 1.00000000e+00 5.23133151e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.48779490057371,0.4387690546332044,0.08474812426651887,0.2866592427546779 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004952107568148078 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4939,0.43953082,0.91533938,0.71340069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74694 -3.74694 -1.6469 ] (Cartesian), [-0.99999699 -0.99999699 -0.99999069] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.493949741854185,0.43952645757888975,0.9153434862597835,0.7134047929453491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.74210298e-16 -2.59716095e-17] [ 0.00000000e+00 -1.00000000e+00 -2.45431416e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.493949741854185,0.43952645757888975,0.9153434862597835,0.7134047929453491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049475468029204755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4999,0.44044587,0.91542031,0.71344694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.42337e-06 -9.42337e-06 -4.74061e-06] (Cartesian), [-2.69159766e-06 -2.69159766e-06 -2.51294796e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.499852883134589,0.4404454765788628,0.2865513275125009,0.9154185781989586 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.40086501e-08 -1.00000062e+00 1.00000027e+00] [-1.00000048e+00 -8.40086501e-08 1.00000028e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.499852883134589,0.4404454765788628,0.2865513275125009,0.9154185781989586 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004942399610175883 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5053,0.44171452,0.91548483,0.71345256 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34741e-06 -3.34741e-06 -3.31520e+00] (Cartesian), [-9.99994570e-01 -9.99994570e-01 -8.92014301e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.505283262960256,0.4417181024180571,0.9154863427233135,0.7134540686160045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.47321668e-08 9.99999926e-01 -9.99999921e-01] [ 9.99999787e-01 8.47321668e-08 -9.99999936e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.505283262960256,0.4417181024180571,0.9154863427233135,0.7134540686160045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004936637641086614 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5107,0.44364706,0.91552044,0.7133545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.510709105389924,0.44364053076748333,0.0844795589586303,0.28664549861901834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.71971065e-17 1.13469810e-16] [ 0.00000000e+00 -1.00000000e+00 5.88937441e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.510709105389924,0.44364053076748333,0.0844795589586303,0.28664549861901834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004932047948727039 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5184,0.44448287,0.91563835,0.71341247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25728e-06 -7.25728e-06 -2.74718e-06] (Cartesian), [-1.78734319e-06 -1.78734319e-06 -1.93054773e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5183637136079975,0.44448318825740846,0.9156371104253372,0.7134112347125998 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.97943443e-07 9.99999891e-01 -9.99999796e-01] [ 9.99999402e-01 2.97943443e-07 -9.99999850e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5183637136079975,0.44448318825740846,0.9156371104253372,0.7134112347125998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004927238051893143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5262,0.44536419,0.91576366,0.7134742 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.7631 -3.7631 -1.67595] (Cartesian), [-0.99999984 -0.99999984 -0.99999838] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.526212169969297,0.44536289665952855,0.9157642560204833,0.7134747884163744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.38523995e-07 -1.00000022e+00 9.99999788e-01] [-9.99999169e-01 -6.38523995e-07 9.99999904e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.526212169969297,0.44536289665952855,0.9157642560204833,0.7134747884163744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004922184891555029 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5343,0.44627902,0.91589722,0.71354005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.45849e-06 -6.45849e-06 -3.36240e+00] (Cartesian), [-9.99994794e-01 -9.99994794e-01 -1.71443072e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.534267707566657,0.4462836360250218,0.9158983868462875,0.7135412092666638 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.79133403e-16 -2.31439993e-16] [ 0.00000000e+00 1.00000000e+00 -8.38128190e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.534267707566657,0.4462836360250218,0.9158983868462875,0.7135412092666638 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004916862179935142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5425,0.44725224,0.91603999,0.71361042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77124 -3.77124 -1.6867 ] (Cartesian), [-0.99999515 -0.99999515 -0.99999145] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.542544510024927,0.4472501098550279,0.9160444587607577,0.7136148854728923 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.23659835e-17 -1.65016137e-16] [ 0.00000000e+00 -1.00000000e+00 -2.20531538e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.542544510024927,0.4472501098550279,0.9160444587607577,0.7136148854728923 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004911238951039818 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5511,0.44826582,0.91619312,0.71368577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.28456e-06 -8.28456e-06 -5.63684e-07] (Cartesian), [-1.26366802e-06 -1.26366802e-06 -2.19427777e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.551058577211413,0.44826790580034553,0.08380572634518998,0.2863130768288511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.31254897e-07 -1.00000008e+00 1.00000010e+00] [-1.00000029e+00 1.31254897e-07 1.00000008e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.551058577211413,0.44826790580034553,0.08380572634518998,0.2863130768288511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004905278444509243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5598,0.44935051,0.91635798,0.71376663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77989 -3.77989 1.69849] (Cartesian), [ 5.92540592e-06 5.92540592e-06 -9.99993654e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.559827977699461,0.4493437300094398,0.9163620750350485,0.7137707206663195 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.14654142e-16 -1.85362443e-16] [ 0.00000000e+00 -1.00000000e+00 -1.46481574e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.559827977699461,0.4493437300094398,0.9163620750350485,0.7137707206663195 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004898936709938231 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5689,0.45048818,0.91653624,0.7138536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.30286e-06 -5.30286e-06 -6.11664e-06] (Cartesian), [-2.49452416e-06 -2.49452416e-06 -1.40122834e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.568873485721273,0.45048571743866106,0.28614509702971147,0.9165349429767353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.57538457e-17 -5.27675670e-17] [ 0.00000000e+00 1.00000000e+00 -1.67964391e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.568873485721273,0.45048571743866106,0.28614509702971147,0.9165349429767353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004892160433531373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5782,0.45170357,0.91672993,0.7139474 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.7891 -3.7891 -1.71155] (Cartesian), [-0.99999713 -0.99999713 -0.99999748] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.57821906413676,0.4517038952219513,0.9167317275495952,0.7139491936429276 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.23547404e-08 9.99999907e-01 -9.99999990e-01] [ 1.00000002e+00 -7.23547406e-08 -9.99999976e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.57821906413676,0.4517038952219513,0.9167317275495952,0.7139491936429276 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004884883898787629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5879,0.45301071,0.91694158,0.71404884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50726e-06 -1.50726e-06 -4.99748e-07] (Cartesian), [-3.44025710e-07 -3.44025710e-07 -3.97280274e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.587892463693768,0.4530108306248777,0.2859509159520798,0.9169413289580324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.86739583e-07 -1.00000033e+00 9.99999820e-01] [-9.99999209e-01 -6.86739583e-07 9.99999948e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.587892463693768,0.4530108306248777,0.2859509159520798,0.9169413289580324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004877024974676662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.5979,0.4544282,0.91717437,0.71415889 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.79894 -3.79894 1.72634] (Cartesian), [ 4.62152882e-06 4.62152882e-06 -9.99993863e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.597926625030409,0.45442256086946387,0.9171779575268797,0.7141624800383584 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.82167685e-07 1.00000011e+00 -1.00000014e+00] [ 1.00000040e+00 -1.82167685e-07 -1.00000011e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.597926625030409,0.45442256086946387,0.9171779575268797,0.7141624800383584 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004868478944390146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6084,0.45595657,0.91743243,0.7142787 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.86173e-06 -7.86173e-06 1.70639e-06] (Cartesian), [-5.41420017e-07 -5.41420017e-07 -2.06660286e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.608360691367956,0.4559600470937686,0.9174315655449937,0.714277831869786 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.41710743e-16 9.07261792e-17] [ 0.00000000e+00 1.00000000e+00 -8.91384509e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.608360691367956,0.4559600470937686,0.9174315655449937,0.714277831869786 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048591087761515475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6192,0.4576596,0.9177212,0.71440959 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.80959 -3.80959 1.74349] (Cartesian), [ 7.31180806e-06 7.31180805e-06 -9.99991864e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6192419905667705,0.45765148061522837,0.9177263484824215,0.7144147441246786 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.77722878e-07 1.00000072e+00 -1.00000022e+00] [ 1.00000027e+00 2.77722878e-07 -1.00000027e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6192419905667705,0.45765148061522837,0.9177263484824215,0.7144147441246786 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048487304725780105 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6306,0.45953136,0.91804804,0.7145531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.81529 -3.81529 -1.75324] (Cartesian), [-0.99998697 -0.99998697 -0.99999364] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6306285603833315,0.45953607049017603,0.918054506897247,0.7145595660171922 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.90883443e-17 2.89890656e-17] [ 0.00000000e+00 -1.00000000e+00 -9.74853637e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6306285603833315,0.45953607049017603,0.918054506897247,0.7145595660171922 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004837087215279028 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6426,0.46167535,0.91842334,0.71471091 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.642592456955255,0.4616708566950696,0.9184233353178685,0.7147109087936399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.76543952e-16 5.30360318e-17] [ 0.00000000e+00 -1.00000000e+00 3.35498282e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.642592456955255,0.4616708566950696,0.9184233353178685,0.7147109087936399 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004823802720349699 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6552,0.46414202,0.91886245,0.71488463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.8276 -3.8276 -1.77655] (Cartesian), [-0.9999949 -0.9999949 -0.99999682] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.655224339468242,0.4641438029572308,0.9188652092066042,0.7148873857332647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.10888844e-16 -1.30992493e-16] [ 0.00000000e+00 -1.00000000e+00 2.55829627e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.655224339468242,0.4641438029572308,0.9188652092066042,0.7148873857332647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004808282582364147 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6686,0.4670996,0.91938975,0.71507518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.83429 -3.83429 -1.79099] (Cartesian), [-0.99998833 -0.99998833 -0.99999283] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.668635012495194,0.4671024081402674,0.28493110464053617,0.9193960304102196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.47002620e-07 -9.99999618e-01 9.99999686e-01] [-9.99999221e-01 -2.47002620e-07 9.99999734e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.668635012495194,0.4671024081402674,0.28493110464053617,0.9193960304102196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00478936267695375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.683,0.47084472,0.9200552,0.71528237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.81531e-06 -7.81531e-06 -6.45840e-06] (Cartesian), [-2.80256361e-06 -2.80256361e-06 -2.03445262e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.682960923473454,0.4708429117094467,0.07994318662308318,0.28471602207936164 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.71959392e-07 1.00000039e+00 -1.00000011e+00] [ 1.00000012e+00 1.71959392e-07 -1.00000014e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.682960923473454,0.4708429117094467,0.07994318662308318,0.28471602207936164 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004764128767654323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.6983,0.47614408,0.92098902,0.71549691 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16514e-06 -1.16514e-06 -3.66550e+00] (Cartesian), [-9.99996580e-01 -9.99996580e-01 -3.02700825e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.698294174298969,0.47614614440276964,0.9209900599717294,0.7154979460218436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.20457461e-18 -1.82133500e-17] [ 0.00000000e+00 -1.00000000e+00 -1.19423679e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.698294174298969,0.47614614440276964,0.9209900599717294,0.7154979460218436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004713715619416603 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.7122,0.48868027,0.92300189,0.71555004 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.8561 -3.8561 -1.8844] (Cartesian), [-0.99999946 -0.99999946 -0.99999767] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.712217978229402,0.48867852161755065,0.9230028467874126,0.7155509966241993 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.95506182e-16 2.43787314e-16] [ 0.00000000e+00 1.00000000e+00 2.67398908e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.712217978229402,0.48867852161755065,0.9230028467874126,0.7155509966241993 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