INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.345731723531116,0.39519693944498785,0.9059118939921706,0.7122254272624751 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.028222963289840364 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.345731723531116,0.39519693944498785,0.9059118939921706,0.7122254272624751 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005199154067507983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3447,0.39516447,0.90594583,0.71215738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59897e-06 -1.59897e-06 -2.50719e+00] (Cartesian), [-9.99986220e-01 -9.99986220e-01 -5.04033923e-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=6.34469200514573,0.39516893467840886,0.2878470404969238,0.9059502567445263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.31234995e-17 8.75424671e-17] [ 0.00000000e+00 1.00000000e+00 8.75424671e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.34469200514573,0.39516893467840886,0.2878470404969238,0.9059502567445263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005199269405993054 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3446,0.3951707,0.90595061,0.71214967 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.00707e-06 -7.00707e-06 -9.33949e-06] (Cartesian), [-4.82955803e-06 -4.82955803e-06 -2.20884175e-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=6.344564964652253,0.3951655219425179,0.9059482635921473,0.7121473271664194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.71026291e-16 1.21679473e-16] [ 0.00000000e+00 -1.00000000e+00 1.35176590e-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=6.344564964652253,0.3951655219425179,0.9059482635921473,0.7121473271664194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005199398808244528 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3444,0.39516739,0.90595598,0.71214102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1722 -3.1722 1.25354] (Cartesian), [ 3.21311746e-06 3.21311746e-06 -9.99996469e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.344422401297768,0.39516169991829425,0.7121432659557768,0.09404627115990039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.71751868e-17 2.23660484e-17] [ 0.00000000e+00 1.00000000e+00 4.78208149e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.344422401297768,0.39516169991829425,0.7121432659557768,0.09404627115990039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005199543923289192 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3443,0.39515786,0.905962,0.71213131 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.50145e-06 -7.50145e-06 -3.52093e-06] (Cartesian), [-2.58684848e-06 -2.58684848e-06 -2.36479812e-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=6.344262492767081,0.395157421277882,0.2878670418578231,0.9059603523179109 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.07764353e-17 -8.33224220e-17] [ 0.00000000e+00 1.00000000e+00 -2.37533456e-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=6.344262492767081,0.395157421277882,0.2878670418578231,0.9059603523179109 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051997067076201406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3441,0.39515455,0.90596877,0.71212041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.38698e-06 -3.38698e-06 -3.77195e-06] (Cartesian), [-2.03851871e-06 -2.03851871e-06 -1.06776029e-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=6.3440830650876805,0.3951526320190057,0.9059677371971133,0.7121193738158857 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.19467992e-07 -9.99999841e-01 9.99999761e-01] [-9.99999295e-01 -3.19467992e-07 9.99999807e-01] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3440830650876805,0.3951526320190057,0.9059677371971133,0.7121193738158857 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00519988922523022 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3439,0.39515125,0.90597638,0.71210818 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63207e-06 -3.63207e-06 -6.48158e-06] (Cartesian), [-3.15816374e-06 -3.15816374e-06 -1.14506231e-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=6.343881839665045,0.3951472726535123,0.09402219034499097,0.28789038213045437 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.81953065e-17 1.49582397e-17] [ 0.00000000e+00 1.00000000e+00 -6.84363539e-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=6.343881839665045,0.3951472726535123,0.09402219034499097,0.28789038213045437 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00520009389536831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3437,0.39513218,0.90598492,0.71209447 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.77289e-06 -8.77289e-06 -2.50659e+00] (Cartesian), [-9.99981285e-01 -9.99981285e-01 -2.76587817e-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=6.343656135558562,0.3951412756094657,0.9059902325559144,0.7120997821463022 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.22974490e-07 -9.99999656e-01 1.00000014e+00] [-1.00000072e+00 6.22974490e-07 1.00000005e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.343656135558562,0.3951412756094657,0.9059902325559144,0.7120997821463022 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005200323509612146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3434,0.3951351,0.90599452,0.71207908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1717 -3.1717 1.25325] (Cartesian), [ 7.16314156e-07 7.16314156e-07 -9.99999526e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.343403008527428,0.3951345349687191,0.9059949119823684,0.7120794720793933 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.16595945e-07 1.00000076e+00 -1.00000012e+00] [ 9.99999876e-01 5.16595945e-07 -1.00000020e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.343403008527428,0.3951345349687191,0.9059949119823684,0.7120794720793933 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005200580979749529 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3431,0.39512226,0.9060053,0.71206182 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17155 -3.17155 -1.25314] (Cartesian), [-0.99998703 -0.99998703 -0.99999695] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3431193308152585,0.3951269507003248,0.2879435213233382,0.906010637522886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.52096794e-17 3.96113972e-17] [ 0.00000000e+00 -1.00000000e+00 2.45064821e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3431193308152585,0.3951269507003248,0.2879435213233382,0.906010637522886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005200869772145139 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3428,0.39512518,0.90601741,0.71204247 --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=6.342801352556842,0.3951184097956238,0.9060174142276727,0.7120424668461138 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.12500112e-16 2.97640486e-17] [ 0.00000000e+00 -1.00000000e+00 2.97640486e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342801352556842,0.3951184097956238,0.9060174142276727,0.7120424668461138 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00520119368269983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3424,0.39511857,0.90603105,0.71202075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17119 -3.17119 1.25299] (Cartesian), [ 9.92528780e-06 9.92528780e-06 -9.99989781e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342444814101243,0.3951088164590708,0.9060377598259177,0.7120274680985605 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.06917908e-16 -1.00765545e-16] [ 0.00000000e+00 -1.00000000e+00 1.86736337e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342444814101243,0.3951088164590708,0.9060377598259177,0.7120274680985605 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00520155677856195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342,0.39509618,0.90604636,0.71199642 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17099 -3.17099 -1.25284] (Cartesian), [-0.99998496 -0.99998496 -0.99998967] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342045544423138,0.3950979953345957,0.28801203724935975,0.9060548192161035 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.35085510e-17 2.84896967e-17] [ 0.00000000e+00 -1.00000000e+00 2.52067951e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.342045544423138,0.3950979953345957,0.28801203724935975,0.9060548192161035 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005201964130749447 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3416,0.39508957,0.90606359,0.71196914 --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=6.341598240809251,0.3950857484053428,0.2880308604773576,0.9060635904889445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.12402102e-17 2.29555197e-17] [ 0.00000000e+00 1.00000000e+00 1.12063901e-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=6.341598240809251,0.3950857484053428,0.2880308604773576,0.9060635904889445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005202420913278891 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3411,0.39507341,0.90608297,0.71193856 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.21775e-07 -5.21775e-07 -2.13165e-06] (Cartesian), [-9.33178422e-07 -9.33178422e-07 -1.64569306e-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=6.341097391124342,0.3950718917240005,0.09391666125893026,0.28806107057122565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.08106391e-16 7.05485180e-17] [ 0.00000000e+00 1.00000000e+00 8.32283557e-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=6.341097391124342,0.3950718917240005,0.09391666125893026,0.28806107057122565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005202932964506998 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3405,0.39506348,0.90610478,0.7119043 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17024 -3.17024 1.25244] (Cartesian), [ 6.77163615e-06 6.77163615e-06 -9.99991054e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.340536724741201,0.395056222223558,0.09390046140159809,0.28810093595705566 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.14417482e-18 1.80861580e-16] [0.00000000e+00 1.00000000e+00 1.25350429e-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=6.340536724741201,0.395056222223558,0.09390046140159809,0.28810093595705566 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005203505174500968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3399,0.39503778,0.90612936,0.71186597 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16995 -3.16995 -1.25225] (Cartesian), [-0.99999764 -0.99999764 -0.99999875] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.339907902363743,0.39503865562263957,0.09387183812271156,0.2881352347095385 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.04466381e-06 -1.00000083e+00 9.99999890e-01] [-9.99999038e-01 -1.04466381e-06 1.00000004e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.339907902363743,0.39503865562263957,0.09387183812271156,0.2881352347095385 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005204146690650775 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3392,0.3950183,0.90615704,0.71182302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1696 -3.1696 -1.25205] (Cartesian), [-0.99999877 -0.99999877 -0.99999929] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.339204497849705,0.39501871232457486,0.09384360847289668,0.28817762280874715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.47778097e-17 -3.03661726e-16] [ 0.00000000e+00 -1.00000000e+00 -1.15096901e-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=6.339204497849705,0.39501871232457486,0.09384360847289668,0.28817762280874715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005204865705032333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3384,0.39500505,0.9061882,0.71177493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1692 -3.1692 1.25184] (Cartesian), [ 7.34950825e-06 7.34950824e-06 -9.99997174e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.338417915399476,0.3949960871518566,0.09381519531555098,0.2882284610816468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.82885591e-17 -3.26041041e-17] [ 0.00000000e+00 -1.00000000e+00 -9.27982400e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.338417915399476,0.3949960871518566,0.09381519531555098,0.2882284610816468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005205671509851087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3375,0.39496647,0.90622329,0.71172108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16874 -3.16874 -1.25154] (Cartesian), [-0.99998338 -0.99998338 -0.99999074] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.337538707117515,0.3949703744136211,0.9062319222104805,0.71172970948046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.60596052e-17 1.69164483e-16] [ 0.00000000e+00 -1.00000000e+00 1.95882921e-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=6.337538707117515,0.3949703744136211,0.9062319222104805,0.71172970948046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005206574510486075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3366,0.39494366,0.90626284,0.7116608 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.72661e-06 -8.72661e-06 -6.66930e-06] (Cartesian), [-4.04216891e-06 -4.04216891e-06 -2.75436988e-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=6.336556366930594,0.394941116996689,0.711658530387162,0.09373489303259297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.97437164e-17 -9.11969630e-18] [ 0.00000000e+00 -1.00000000e+00 -4.91395151e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.336556366930594,0.394941116996689,0.711658530387162,0.09373489303259297 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052075861194986126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3355,0.39490174,0.90630741,0.71159334 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.09197e-06 -8.09197e-06 -2.50190e+00] (Cartesian), [-9.99992367e-01 -9.99992367e-01 -2.55450136e-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=6.335459540138635,0.3949077847150954,0.09369428307363387,0.28840835123367636 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.46690584e-16 3.17905142e-17] [ 0.00000000e+00 -1.00000000e+00 7.31980129e-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=6.335459540138635,0.3949077847150954,0.09369428307363387,0.28840835123367636 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005208719391241675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3342,0.39487228,0.90635768,0.71151787 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16709 -3.16709 -1.2506 ] (Cartesian), [-0.99999605 -0.99999605 -0.99999126] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3342353621516,0.3948697478361884,0.9063619068640074,0.7115221051011347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.96152929e-17 -2.63680890e-17] [ 0.00000000e+00 -1.00000000e+00 9.20148141e-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=6.3342353621516,0.3948697478361884,0.9063619068640074,0.7115221051011347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005209988522966991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3329,0.39482701,0.90641437,0.71143348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.98643e-06 -5.98643e-06 -3.27367e-06] (Cartesian), [-2.25456204e-06 -2.25456204e-06 -1.89058987e-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=6.332870067840885,0.3948262914743416,0.7114321028443257,0.09358424379812602 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.17539902e-07 -9.99999972e-01 9.99999877e-01] [-9.99999600e-01 -2.17539902e-07 9.99999909e-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=6.332870067840885,0.3948262914743416,0.7114321028443257,0.09358424379812602 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005211409645320706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3313,0.39478464,0.90647837,0.71133916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16564 -3.16564 1.24974] (Cartesian), [ 7.86939422e-06 7.86939422e-06 -9.99989176e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.331348530503463,0.39477651618731435,0.2886670722097501,0.9064846025890063 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.04746490e-17 -2.91801533e-18] [ 0.00000000e+00 -1.00000000e+00 5.00329039e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.331348530503463,0.39477651618731435,0.2886670722097501,0.9064846025890063 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005213002284094059 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3297,0.39471065,0.90655047,0.7112337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.67888e-06 -9.67888e-06 -2.49839e+00] (Cartesian), [-9.99982718e-01 -9.99982718e-01 -3.05826627e-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=6.329651605597547,0.3947195126898311,0.09345427248328649,0.28877104162345235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.21220355e-17 -1.34113463e-16] [ 0.00000000e+00 -1.00000000e+00 6.93398196e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.329651605597547,0.3947195126898311,0.09345427248328649,0.28877104162345235 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005214792583578302 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3277,0.39466157,0.90663107,0.71111552 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16384 -3.16384 1.24865] (Cartesian), [ 1.01279061e-05 1.01279061e-05 -9.99988983e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.327749715088065,0.39465482066528584,0.9066381183791149,0.7111225639936396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.25568274e-18 1.06956857e-16] [ 0.00000000e+00 -1.00000000e+00 -1.17930504e-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=6.327749715088065,0.39465482066528584,0.9066381183791149,0.7111225639936396 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005216805840369135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3256,0.39458707,0.90672105,0.71098308 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1628 -3.1628 1.24799] (Cartesian), [ 3.18669441e-06 3.18669441e-06 -9.99997231e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.325617516176029,0.3945813981608513,0.9067230380045206,0.7109850616872395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.56112149e-17 -1.05883520e-16] [ 0.00000000e+00 1.00000000e+00 2.42843211e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.325617516176029,0.3945813981608513,0.9067230380045206,0.7109850616872395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005219070504681282 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3232,0.39449962,0.90682144,0.71083468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16159 -3.16159 -1.24725] (Cartesian), [-0.99999622 -0.99999622 -0.99999252] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.323227291086862,0.394497948672551,0.09318230942592114,0.28916906791815356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.94456729e-18 -1.10532148e-16] [ 0.00000000e+00 1.00000000e+00 -6.82429347e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.323227291086862,0.394497948672551,0.09318230942592114,0.28916906791815356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005221618578441608 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3205,0.39439918,0.90693335,0.71066846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16024 -3.16024 -1.24639] (Cartesian), [-0.99998196 -0.99998196 -0.9999892 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3205482813229334,0.3944029660468396,0.28934114975890957,0.906942961269886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.81687062e-17 3.26980044e-17] [ 0.00000000e+00 1.00000000e+00 -4.20484687e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3205482813229334,0.3944029660468396,0.28934114975890957,0.906942961269886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052244864651012244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3175,0.39430154,0.90705797,0.71048232 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15874 -3.15874 1.24549] (Cartesian), [ 6.28107433e-06 6.28107433e-06 -9.99989548e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.317546033176609,0.3942946725600943,0.0929476059800157,0.2895232604428597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.75913432e-17 4.41439396e-17] [ 0.00000000e+00 1.00000000e+00 1.26392934e-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=6.317546033176609,0.3942946725600943,0.0929476059800157,0.2895232604428597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005227715181955745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3142,0.39417503,0.90719659,0.71027395 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50420e-06 -3.50420e-06 -6.50897e-06] (Cartesian), [-3.17020658e-06 -3.17020658e-06 -1.10994575e-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=6.314182479011703,0.39417096953348235,0.28972462826928,0.9071951637513496 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.60651891e-16 1.22110049e-16] [ 0.00000000e+00 -1.00000000e+00 1.61728804e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.314182479011703,0.39417096953348235,0.28972462826928,0.9071951637513496 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005231354136387783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3104,0.39403207,0.90735097,0.71004043 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1552 -3.1552 1.24325] (Cartesian), [ 3.15275572e-06 3.15275572e-06 -9.99998310e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.310410663472184,0.3940295894742283,0.9073525869596941,0.7100420478511171 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.19797279e-17 1.33885799e-16] [ 0.00000000e+00 -1.00000000e+00 -1.09393509e-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=6.310410663472184,0.3940295894742283,0.9073525869596941,0.7100420478511171 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00523546090521515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3062,0.39386635,0.90752324,0.70977836 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.81973e-06 -4.81973e-06 1.22426e-07] (Cartesian), [-7.14997490e-07 -7.14997490e-07 -1.52857455e-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=6.306175901369023,0.3938679522024213,0.2902208888722708,0.9075224911943629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.66641891e-16 -4.22562964e-17] [ 0.00000000e+00 1.00000000e+00 5.11166933e-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=6.306175901369023,0.3938679522024213,0.2902208888722708,0.9075224911943629 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005240098677453047 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3014,0.39369029,0.90771525,0.70948429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1507 -3.1507 1.24039] (Cartesian), [ 5.60405896e-06 5.60405896e-06 -9.99996595e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3014214574930465,0.39368270469136335,0.29051871622466974,0.9077182553021907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.01741172e-16 -2.42811165e-17] [ 0.00000000e+00 1.00000000e+00 -4.46722237e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3014214574930465,0.39368270469136335,0.29051871622466974,0.9077182553021907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005245339850524679 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2961,0.3934658,0.90792898,0.70915438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19284e-06 -3.19284e-06 -2.47730e+00] (Cartesian), [-9.99992891e-01 -9.99992891e-01 -1.01423043e-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=6.29608403580663,0.3934697906822305,0.290847649857329,0.9079310134166396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.25638027e-16 -1.04675758e-16] [ 0.00000000e+00 -1.00000000e+00 -3.36661786e-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=6.29608403580663,0.3934697906822305,0.290847649857329,0.9079310134166396 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052512692462779835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2901,0.39322109,0.90816645,0.70878436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33421e-06 -1.33421e-06 -2.47340e+00] (Cartesian), [-9.99993464e-01 -9.99993464e-01 -4.24225820e-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=6.290093328953739,0.3932241639062466,0.09183558656311185,0.29121768071273135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.47182539e-16 -1.24977628e-16] [ 0.00000000e+00 -1.00000000e+00 5.51688471e-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=6.290093328953739,0.3932241639062466,0.09183558656311185,0.29121768071273135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005257966831894928 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2834,0.39294013,0.90843018,0.70837 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.11647e-06 -8.11647e-06 -1.89295e-06] (Cartesian), [-2.05843038e-06 -2.05843038e-06 -2.58348105e-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=6.283359417658507,0.39294116156207365,0.9084286281742825,0.7083684551876079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.62665525e-16 5.01027559e-17] [ 0.00000000e+00 -1.00000000e+00 1.88240701e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.283359417658507,0.39294116156207365,0.9084286281742825,0.7083684551876079 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005265519092683221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2758,0.39261927,0.90872285,0.70790694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.32418e-06 -4.32418e-06 -6.66955e-06] (Cartesian), [-3.39586139e-06 -3.39586139e-06 -1.37805376e-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=6.275778379085408,0.39261530890760493,0.9087212628787045,0.7079053437546718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.54971574e-09 -1.00000037e+00 1.00000019e+00] [-1.00000038e+00 1.54971558e-09 1.00000019e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.275778379085408,0.39261530890760493,0.9087212628787045,0.7079053437546718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005273997391145744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2672,0.39224853,0.90904796,0.70739115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1336 -3.1336 1.22914] (Cartesian), [ 3.64739827e-06 3.64739827e-06 -9.99998055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.267212192356827,0.39224247948741053,0.29261071340633604,0.9090498206692952 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.95879460e-17 1.44642195e-17] [ 0.00000000e+00 -1.00000000e+00 -1.10994817e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.267212192356827,0.39224247948741053,0.29261071340633604,0.9090498206692952 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00528308200112887 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2573,0.39184632,0.90941795,0.70683023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.17265e-06 -8.17265e-06 -2.45189e+00] (Cartesian), [-9.99986058e-01 -9.99986058e-01 -2.61221401e-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=6.257259136728551,0.39185325918698766,0.09058582230373523,0.2931735419288628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.62675718e-16 1.65257696e-16] [ 0.00000000e+00 -1.00000000e+00 1.63997017e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.257259136728551,0.39185325918698766,0.09058582230373523,0.2931735419288628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052875838464044676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2423,0.39190683,0.90998,0.70636927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74558e-06 -6.74558e-06 -3.73013e-06] (Cartesian), [-2.60538407e-06 -2.60538407e-06 -2.16125994e-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=6.242266272090374,0.3919059597348007,0.29362913827053383,0.9099784124130259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.84326702e-17 2.26523997e-16] [ 0.00000000e+00 -1.00000000e+00 1.59687800e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.242266272090374,0.3919059597348007,0.29362913827053383,0.9099784124130259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005292584180459259 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2253,0.39196505,0.91060562,0.70586001 --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=6.225293648940883,0.3919594821412311,0.08939437706318684,0.29413999145369685 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.55109061e-17 -9.54053758e-18] [ 0.00000000e+00 1.00000000e+00 1.22315235e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.225293648940883,0.3919594821412311,0.08939437706318684,0.29413999145369685 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0052984129504260475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2063,0.39197267,0.91128651,0.70529619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10314 -3.10314 -1.21635] (Cartesian), [-0.99999167 -0.99999167 -0.9999926 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.206325899063848,0.3919746711556331,0.9112917572139514,0.7053014305966714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.34611807e-17 -1.46808113e-18] [ 0.00000000e+00 -1.00000000e+00 1.69178104e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.206325899063848,0.3919746711556331,0.9112917572139514,0.7053014305966714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005305282842631755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1852,0.39191942,0.91201742,0.70467784 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09259 -3.09259 1.21204] (Cartesian), [ 6.74558073e-06 6.74558073e-06 -9.99991195e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.185234459202959,0.391912166905177,0.9120226004133262,0.7046830271822626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.26847757e-18 -1.31799019e-16] [ 0.00000000e+00 1.00000000e+00 -4.97503896e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.185234459202959,0.391912166905177,0.9120226004133262,0.7046830271822626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053123369696378075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1639,0.3915865,0.91261242,0.70416255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14939e-06 -7.14939e-06 -2.11682e-07] (Cartesian), [-1.24758789e-06 -1.24758789e-06 -2.31977529e-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=6.163864253060132,0.3915885992685771,0.7041613646211976,0.08738638716771496 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.70862973e-16 -7.81199888e-17] [ 0.00000000e+00 -1.00000000e+00 1.48526951e-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=6.163864253060132,0.3915885992685771,0.7041613646211976,0.08738638716771496 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005319875577875449 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1424,0.39088955,0.91304153,0.70377139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.04539e-06 -8.04539e-06 -2.21448e-06] (Cartesian), [-2.23214067e-06 -2.23214067e-06 -2.61964141e-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=6.14235977305164,0.390890307347028,0.08695685318451546,0.29622699144251263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.27775666e-07 9.99999294e-01 -9.99999811e-01] [ 9.99999856e-01 -3.27775666e-07 -9.99999764e-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=6.14235977305164,0.390890307347028,0.08695685318451546,0.29622699144251263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053286729737150535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1206,0.38965134,0.91330782,0.703504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06029 -3.06029 1.19244] (Cartesian), [ 5.86639718e-06 5.86639717e-06 -9.99992529e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.120625730181223,0.38964477530113883,0.29650044499361183,0.9133122632914539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.88675892e-17 1.18518480e-16] [ 0.00000000e+00 1.00000000e+00 -7.07029878e-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=6.120625730181223,0.38964477530113883,0.29650044499361183,0.9133122632914539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005339924279338687 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0992,0.38746065,0.91340255,0.70340008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.8698e-06 -1.8698e-06 -2.3632e+00] (Cartesian), [-9.99997722e-01 -9.99997722e-01 -6.13130531e-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=6.0991906509961735,0.38746224572567695,0.9134031097480957,0.7034006325861781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.24886033e-16 -9.03434520e-17] [ 0.00000000e+00 1.00000000e+00 -9.03434520e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0991906509961735,0.38746224572567695,0.9134031097480957,0.7034006325861781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005356387823820045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0807,0.38321246,0.91335988,0.70360752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.04035 -3.04035 1.16509] (Cartesian), [ 7.66924929e-06 7.66924928e-06 -9.99997071e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.080717811757214,0.38320329221650795,0.7036110554224528,0.08664365034023569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.83961131e-17 1.36356055e-16] [0.00000000e+00 1.00000000e+00 1.36356055e-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=6.080717811757214,0.38320329221650795,0.7036110554224528,0.08664365034023569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005386269580700794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0771,0.37261194,0.91358195,0.70475372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31493e-06 -6.31493e-06 -2.26439e+00] (Cartesian), [-9.99977966e-01 -9.99977966e-01 -2.07828168e-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=6.077068425360773,0.37262082468503355,0.7047603743254127,0.08642470113051148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.49290598e-16 5.29852508e-17] [ 0.00000000e+00 1.00000000e+00 -2.52590041e-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=6.077068425360773,0.37262082468503355,0.7047603743254127,0.08642470113051148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005409397149787704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0667,0.36261889,0.91395549,0.70617335 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88189e-06 -6.88189e-06 2.39310e-06] (Cartesian), [-4.65614266e-08 -4.65614266e-08 -2.26875535e-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=6.0666655905662035,0.36262291907027705,0.9139547175998446,0.7061725747553305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.75498927e-17 -1.74029080e-17] [ 0.00000000e+00 1.00000000e+00 -1.74029080e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0666655905662035,0.36262291907027705,0.9139547175998446,0.7061725747553305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005484528244573506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1404,0.31388835,0.92050946,0.71504166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81727e-06 -2.81727e-06 -2.72480e-06] (Cartesian), [-1.87253786e-06 -1.87253786e-06 -9.17619850e-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=6.140385913659428,0.31388685132455113,0.9205085255518783,0.7150407345937013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.11826196e-17 1.07135187e-16] [ 0.00000000e+00 1.00000000e+00 -3.88711556e-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=6.140385913659428,0.31388685132455113,0.9205085255518783,0.7150407345937013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005500698234823399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1146,0.31259608,0.92000791,0.71470021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.0573 -3.0573 0.955697] (Cartesian), [ 3.62813873e-06 3.62813872e-06 -9.99996232e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.114623038472689,0.3125928319829925,0.07999455272020069,0.2853022554622424 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.68482861e-16 -1.18497790e-16] [ 0.00000000e+00 -1.00000000e+00 1.36597362e-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=6.114623038472689,0.3125928319829925,0.07999455272020069,0.2853022554622424 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005520124553948551 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0827,0.31188452,0.91893735,0.71414974 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71911e-06 -1.71911e-06 -5.52711e-06] (Cartesian), [-3.19611785e-06 -3.19611785e-06 -5.65246496e-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=6.082691404426531,0.3118804174168905,0.7141484844336331,0.08106139584731009 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.99052637e-07 -1.00000071e+00 9.99999957e-01] [-9.99999264e-01 -7.99052637e-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=6.082691404426531,0.3118804174168905,0.7141484844336331,0.08106139584731009 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005198209906693051 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3457,0.39519675,0.9059069,0.71222044 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17284 -3.17284 -1.2539 ] (Cartesian), [-0.99999318 -0.99999318 -0.99999184] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.345731809487592,0.3951969290167349,0.9059118928413629,0.7122254378207702 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.11047852e-16 -4.50659352e-17] [ 0.00000000e+00 -1.00000000e+00 1.04452160e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.345731809487592,0.3951969290167349,0.9059118928413629,0.7122254378207702 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005197261466389743 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3468,0.39522279,0.90586814,0.71228364 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.89522e-06 -4.89522e-06 1.18839e-06] (Cartesian), [-2.97529414e-07 -2.97529414e-07 -1.54258489e-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=6.346775523895929,0.39522525038027906,0.9058675226340681,0.7122830218880236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.61397395e-07 9.99999330e-01 5.20222029e-07] [ 3.35235642e-07 9.99999157e-01 -9.99999014e-01] [-9.99999666e-01 9.99999503e-01 8.18399826e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [0.0, 1.0, -1.0], [-1.0, 1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.346775523895929,0.39522525038027906,0.9058675226340681,0.7122830218880236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00519630856257753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3478,0.39525505,0.90582952,0.71234698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1739 -3.1739 -1.2545] (Cartesian), [-0.99999778 -0.99999778 -0.9999963 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.347823492605581,0.39525387831412245,0.09417245149683431,0.2876549898591736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.35427693e-07 9.99999206e-01 -9.99999871e-01] [ 1.00000012e+00 -5.35427693e-07 -9.99999793e-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=6.347823492605581,0.39525387831412245,0.09417245149683431,0.2876549898591736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00519535126660899 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3489,0.39528107,0.90579108,0.71241048 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.88475e-06 -4.88475e-06 2.96413e-07] (Cartesian), [-6.51276625e-07 -6.51276625e-07 -1.53877642e-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=6.348875576252763,0.3952828240603113,0.2875887948063973,0.9057903467879886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.21752523e-17 1.75651372e-16] [ 0.00000000e+00 -1.00000000e+00 1.90417369e-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=6.348875576252763,0.3952828240603113,0.2875887948063973,0.9057903467879886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005194389285482942 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3499,0.39531331,0.90575279,0.71247413 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17494 -3.17494 -1.2551 ] (Cartesian), [-0.99999491 -0.99999491 -0.99999179] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.349932103230425,0.3953120933871883,0.28753030147921765,0.9057572190707786 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.48751220e-16 5.13051244e-18] [0.00000000e+00 1.00000000e+00 5.13051244e-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=6.349932103230425,0.3953120933871883,0.28753030147921765,0.9057572190707786 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005193422822074343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.351,0.39533932,0.90571467,0.71253793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43818e-06 -1.43818e-06 -2.51080e+00] (Cartesian), [-9.99995352e-01 -9.99995352e-01 -4.52899269e-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=6.350992809105923,0.39534169150194537,0.2874634707266075,0.9057160733431866 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.42562113e-18 -2.69318577e-18] [ 0.00000000e+00 -1.00000000e+00 -1.63164572e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.350992809105923,0.39534169150194537,0.2874634707266075,0.9057160733431866 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005192451658817422 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3521,0.39536531,0.90567673,0.71260188 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.41154e-06 -8.41154e-06 -2.51140e+00] (Cartesian), [-9.99991987e-01 -9.99991987e-01 -2.64844561e-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=6.352057942296402,0.39537162165360157,0.7126036711694669,0.09432505584095496 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.25936887e-16 1.79200039e-16] [ 0.00000000e+00 -1.00000000e+00 -1.55562144e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.352057942296402,0.39537162165360157,0.7126036711694669,0.09432505584095496 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005191475607879787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3531,0.39539752,0.90563896,0.712666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17654 -3.17654 -1.25599] (Cartesian), [-0.99998456 -0.99998456 -0.9999925 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.353127675352435,0.3954018983915454,0.2873416456803224,0.9056466079342482 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.81193409e-18 -1.23096362e-16] [ 0.00000000e+00 1.00000000e+00 -1.23096362e-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=6.353127675352435,0.3954018983915454,0.2873416456803224,0.9056466079342482 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005190494649258371 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3542,0.39543924,0.90560136,0.71273029 --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=6.354201999661923,0.395432528697229,0.9056013618781058,0.7127302868959815 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.20901082e-16 -1.64349987e-17] [ 0.00000000e+00 -1.00000000e+00 -1.27457301e-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=6.354201999661923,0.395432528697229,0.9056013618781058,0.7127302868959815 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005189508796960602 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3553,0.3954652,0.90556395,0.71279473 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.83100e-06 -3.83100e-06 -3.64713e-06] (Cartesian), [-2.05394829e-06 -2.05394829e-06 -1.20561155e-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=6.355280844981489,0.39546352257719775,0.9055628624357193,0.7127936399619936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.42698827e-16 -1.91250391e-17] [ 0.00000000e+00 -1.00000000e+00 -5.40750467e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.355280844981489,0.39546352257719775,0.9055628624357193,0.7127936399619936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005188517827080339 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3564,0.39549116,0.90552672,0.71285934 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10562e-06 -7.10562e-06 1.92583e-06] (Cartesian), [-3.51805154e-07 -3.51805154e-07 -2.23574971e-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=6.356364471897705,0.39549488543128664,0.28713980106322734,0.9055258526727723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.77373600e-16 1.81787313e-16] [ 0.00000000e+00 -1.00000000e+00 1.05086752e-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=6.356364471897705,0.39549488543128664,0.28713980106322734,0.9055258526727723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005187521698340471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3575,0.39551711,0.90548967,0.71292412 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.41482e-06 -9.41482e-06 -2.51449e+00] (Cartesian), [-9.99980856e-01 -9.99980856e-01 -2.96182138e-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=6.357452925891602,0.39552661900320596,0.9054950623331254,0.7129295101647597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.59621713e-17 2.29330176e-17] [0.00000000e+00 1.00000000e+00 4.40690220e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.357452925891602,0.39552661900320596,0.9054950623331254,0.7129295101647597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005186520249658725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3585,0.39556499,0.90545281,0.71298908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17924 -3.17924 1.2576 ] (Cartesian), [ 9.50315079e-06 9.50315079e-06 -9.99989553e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.358546429390552,0.39555871776893603,0.09455384194445078,0.2870175726947257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.66890633e-17 2.27598071e-16] [ 0.00000000e+00 -1.00000000e+00 1.51429640e-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=6.358546429390552,0.39555871776893603,0.09455384194445078,0.2870175726947257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005185513506141045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3596,0.39559092,0.90541615,0.7130542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17979 -3.17979 -1.2579 ] (Cartesian), [-0.999991 -0.999991 -0.99998982] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359644720782532,0.39559123104715826,0.09459024355196896,0.2869521918059357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.92004822e-17 -5.90999637e-17] [ 0.00000000e+00 -1.00000000e+00 3.15715762e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.359644720782532,0.39559123104715826,0.09459024355196896,0.2869521918059357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005184501316748725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3607,0.39563256,0.90537968,0.71311951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18034 -3.18034 1.25824] (Cartesian), [ 8.26390927e-06 8.26390927e-06 -9.99989282e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3607481755429385,0.39562411696812533,0.9053860111292386,0.713125835816435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.72722716e-07 1.00000089e+00 -1.00000011e+00] [ 9.99999745e-01 6.72722716e-07 -1.00000021e+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=6.3607481755429385,0.39562411696812533,0.9053860111292386,0.713125835816435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005183483506494768 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3619,0.39565224,0.90534342,0.71318501 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.60535e-06 -8.60535e-06 3.15213e-06] (Cartesian), [-1.00368984e-07 -1.00368984e-07 -2.70529502e-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=6.361856973236558,0.39565739325998195,0.905342480407249,0.7131840708813504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.38960435e-16 9.75620979e-17] [ 0.00000000e+00 1.00000000e+00 2.14613851e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.361856973236558,0.39565739325998195,0.905342480407249,0.7131840708813504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005182460016379341 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.363,0.39569386,0.90530735,0.71325069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.78140e-06 -5.78139e-06 -5.82824e-06] (Cartesian), [-3.22344041e-06 -3.22344199e-06 -1.81719983e-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=6.3629710930249095,0.3956910778255577,0.09469097062541437,0.28674762893717354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.58225603e-17 -1.22185250e-16] [ 0.00000000e+00 1.00000000e+00 -5.26603105e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3629710930249095,0.3956910778255577,0.09469097062541437,0.28674762893717354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051814306973388 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3641,0.39571974,0.90527149,0.71331657 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.85458e-06 -1.85458e-06 -2.51839e+00] (Cartesian), [-9.99984052e-01 -9.99984052e-01 -5.82826386e-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=6.364090727094069,0.3957251720599657,0.9052766146768192,0.713321690429479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.38520789e-07 1.00000078e+00 -9.99999921e-01] [ 9.99999177e-01 9.38520789e-07 -1.00000006e+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=6.364090727094069,0.3957251720599657,0.9052766146768192,0.713321690429479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00518039547463404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3652,0.39576133,0.90523585,0.71338264 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1826 -3.1826 -1.25955] (Cartesian), [-0.99999958 -0.99999958 -0.99999751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.365215874116656,0.39575968423250063,0.09476512326701687,0.2866183288107522 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.55589098e-17 -1.49990933e-17] [ 0.00000000e+00 -1.00000000e+00 1.03072928e-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=6.365215874116656,0.39575968423250063,0.09476512326701687,0.2866183288107522 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005179354317621522 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3663,0.3958029,0.90520042,0.71344891 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18314 -3.18314 1.25989] (Cartesian), [ 8.06067953e-06 8.06067953e-06 -9.99989543e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.366346574445633,0.3957946207128762,0.9052065956260017,0.7134550798262886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.08229982e-16 1.20763519e-17] [ 0.00000000e+00 -1.00000000e+00 1.20763519e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.366346574445633,0.3957946207128762,0.9052065956260017,0.7134550798262886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051783070183423026 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3675,0.39582254,0.90516522,0.71351538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.38206e-06 -3.38206e-06 -2.52039e+00] (Cartesian), [-9.99980406e-01 -9.99980406e-01 -1.06229100e-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=6.367483089690479,0.3958299831648917,0.2864908002940306,0.9051713970468176 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.48701732e-07 -9.99999218e-01 9.99999883e-01] [-1.00000016e+00 5.48701732e-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=6.367483089690479,0.3958299831648917,0.2864908002940306,0.9051713970468176 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005177253391707169 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3686,0.39586408,0.90513024,0.71358206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18429 -3.18429 -1.26055] (Cartesian), [-0.99999226 -0.99999226 -0.99999284] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.368625591438763,0.3958657843261888,0.7135870239538147,0.09487472592056023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.87755417e-08 9.99999973e-01 -9.99999967e-01] [ 9.99999907e-01 3.87755418e-08 -9.99999973e-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=6.368625591438763,0.3958657843261888,0.7135870239538147,0.09487472592056023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005176193470346182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3698,0.3958994,0.9050955,0.71364894 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.1990e-06 -5.1990e-06 1.2945e-06] (Cartesian), [-3.02876003e-07 -3.02876003e-07 -1.63239700e-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=6.369774005004859,0.39590203178918437,0.9050948499375467,0.7136482987850852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.40228194e-17 -1.28177446e-16] [ 0.00000000e+00 -1.00000000e+00 3.37632272e-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=6.369774005004859,0.39590203178918437,0.9050948499375467,0.7136482987850852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005175126934806664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3709,0.39594092,0.90506098,0.71371605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18544 -3.18544 -1.26125] (Cartesian), [-0.99999669 -0.99999669 -0.99999236] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3709286929738145,0.3959387326738702,0.9050646333768493,0.7137197040183436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.01172205e-16 -1.61940516e-16] [ 0.00000000e+00 -1.00000000e+00 1.16002054e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3709286929738145,0.3959387326738702,0.9050646333768493,0.7137197040183436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00517405381695265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3721,0.39597621,0.90502672,0.71378337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.08299e-06 -2.08299e-06 -1.22694e-06] (Cartesian), [-8.13157423e-07 -8.13157423e-07 -6.53785535e-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=6.372089585034842,0.39597589446565745,0.713782884481841,0.09497279382368484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.50287374e-16 -1.69545894e-16] [ 0.00000000e+00 1.00000000e+00 -1.14672872e-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=6.372089585034842,0.39597589446565745,0.713782884481841,0.09497279382368484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005172973788952919 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3733,0.39601149,0.90499269,0.71385093 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.59170e-06 -8.59170e-06 -8.04294e-07] (Cartesian), [-1.66675783e-06 -1.66675783e-06 -2.69617244e-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=6.373257041483473,0.3960135282979265,0.2861476174067715,0.9049912379321228 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.88826416e-17 2.40626960e-16] [ 0.00000000e+00 -1.00000000e+00 -2.98986793e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.373257041483473,0.3960135282979265,0.2861476174067715,0.9049912379321228 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005171886863393321 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3744,0.39605296,0.90495892,0.71391871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18719 -3.18719 -1.2623 ] (Cartesian), [-0.99999523 -0.99999523 -0.99999199] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.374431040428265,0.3960516372913788,0.9049631819454275,0.7139229669443357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.55568188e-17 -9.36223605e-17] [ 0.00000000e+00 -1.00000000e+00 -1.07705634e-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=6.374431040428265,0.3960516372913788,0.9049631819454275,0.7139229669443357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051707927687686 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3756,0.39608821,0.90492541,0.71398673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1878 -3.1878 -1.26265] (Cartesian), [-0.99999559 -0.99999559 -0.99999814] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.375611847270025,0.3960902353226611,0.7139888211270056,0.09507668134241642 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.49395000e-18 3.24268834e-19] [ 0.00000000e+00 1.00000000e+00 -3.49418525e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.375611847270025,0.3960902353226611,0.7139888211270056,0.09507668134241642 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005169691456561573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3768,0.39612345,0.90489217,0.71405499 --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=6.376799508182544,0.3961293290459184,0.09510783371859555,0.285945012602143 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.09932002e-06 1.00000110e+00 -1.00000000e+00] [ 9.99999225e-01 1.09932002e-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=6.376799508182544,0.3961293290459184,0.09510783371859555,0.285945012602143 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005168582738546351 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.378,0.39617435,0.90485919,0.71412349 --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=6.37799419499769,0.3961689291391829,0.0951408081161486,0.28587651050675467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.17930969e-08 1.00000051e+00 -1.00000023e+00] [ 1.00000043e+00 4.17930969e-08 -1.00000024e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.37799419499769,0.3961689291391829,0.0951408081161486,0.28587651050675467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005167466302847619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3792,0.39620956,0.90482649,0.71419225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.49734e-07 -7.49734e-07 -9.49870e-07] (Cartesian), [-4.93342720e-07 -4.93342720e-07 -2.35055944e-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=6.379196251331089,0.3962090483222255,0.7141920077669072,0.09517326464637921 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.43746918e-16 1.29964134e-16] [ 0.00000000e+00 -1.00000000e+00 6.61685491e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.379196251331089,0.3962090483222255,0.7141920077669072,0.09517326464637921 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005166342220224027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3804,0.39624475,0.90479408,0.71426126 --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=6.380405587014927,0.39624968789240816,0.09520591911806606,0.2857387382002261 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.61219866e-17 -6.48342477e-17] [ 0.00000000e+00 -1.00000000e+00 1.27518321e-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=6.380405587014927,0.39624968789240816,0.09520591911806606,0.2857387382002261 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005165210092424597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3816,0.3962956,0.90476195,0.71433057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1908 -3.1908 1.2645] (Cartesian), [ 6.07855550e-06 6.07855550e-06 -9.99996385e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.381623071796226,0.39629078208112617,0.9047651813520848,0.7143337988662746 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.56038781e-16 1.28551498e-16] [ 0.00000000e+00 -1.00000000e+00 -3.36428468e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.381623071796226,0.39629078208112617,0.9047651813520848,0.7143337988662746 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005164069857269501 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3828,0.39633076,0.90473014,0.71440009 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19139 -3.19139 -1.26484] (Cartesian), [-0.99998475 -0.99998475 -0.99998945] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.38284736782321,0.39633259179079644,0.904738743125786,0.7144086883014873 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.09581499e-16 1.33782021e-16] [ 0.00000000e+00 -1.00000000e+00 1.53672037e-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=6.38284736782321,0.39633259179079644,0.904738743125786,0.7144086883014873 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005162921160939345 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3841,0.39637537,0.90469863,0.71446992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95270e-06 -3.95269e-06 -2.19559e-06] (Cartesian), [-1.48680235e-06 -1.48680391e-06 -1.23829741e-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=6.384080236524887,0.39637487749158856,0.9046977190710727,0.7144690106254117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.74099022e-16 5.19553697e-18] [ 0.00000000e+00 -1.00000000e+00 -3.76224145e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.384080236524887,0.39637487749158856,0.9046977190710727,0.7144690106254117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005161763978009591 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3853,0.39642617,0.90466743,0.71454003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19265 -3.19265 1.26564] (Cartesian), [ 6.68419453e-06 6.68419453e-06 -9.99996679e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.38532120434236,0.3964177346724693,0.28546330643669116,0.9046707646999259 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.18981230e-17 2.77826723e-17] [ 0.00000000e+00 -1.00000000e+00 3.66080476e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.38532120434236,0.3964177346724693,0.28546330643669116,0.9046707646999259 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005160598019997447 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3866,0.39645508,0.90463656,0.71461043 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.87782e-06 -5.87782e-06 -2.53199e+00] (Cartesian), [-9.99986206e-01 -9.99986206e-01 -1.84068113e-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=6.3865706108901685,0.39646117009778703,0.2853935549047676,0.9046405430492619 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.74848956e-17 1.06324774e-16] [ 0.00000000e+00 -1.00000000e+00 1.63610882e-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=6.3865706108901685,0.39646117009778703,0.2853935549047676,0.9046405430492619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005159422665919867 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3878,0.39650584,0.90460596,0.71468119 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19389 -3.19389 -1.2664 ] (Cartesian), [-0.9999947 -0.9999947 -0.99999226] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.387829470848982,0.39650513912361474,0.09539838632396722,0.2853231568679002 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.53300089e-16 1.02594545e-16] [ 0.00000000e+00 1.00000000e+00 4.52096111e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.387829470848982,0.39650513912361474,0.09539838632396722,0.2853231568679002 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005158236815235968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3891,0.39655037,0.90457552,0.71475245 --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=6.389099877138917,0.3965495123321751,0.9045755162884391,0.7147524522648723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.77615348e-16 -7.81110906e-17] [ 0.00000000e+00 -1.00000000e+00 -6.37399239e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.389099877138917,0.3965495123321751,0.9045755162884391,0.7147524522648723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005157040380150212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3904,0.39659489,0.90454524,0.71482421 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.62256e-06 -3.62256e-06 -2.19146e-06] (Cartesian), [-1.43156658e-06 -1.43156658e-06 -1.13375384e-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=6.39038188719448,0.396594299444112,0.2851749311463676,0.9045443868824741 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.06404676e-16 -1.87174572e-16] [ 0.00000000e+00 -1.00000000e+00 -1.22391097e-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=6.39038188719448,0.396594299444112,0.2851749311463676,0.9045443868824741 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051558328855530865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3917,0.39663939,0.90451513,0.71489651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.76987e-06 -4.76987e-06 -1.75533e-06] (Cartesian), [-1.43864842e-06 -1.43864842e-06 -1.49252556e-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=6.391676150629945,0.3966394968529462,0.7148955287846512,0.09548388821077158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.20314327e-08 -1.00000009e+00 1.00000008e+00] [-1.00000021e+00 7.20314329e-08 1.00000007e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.391676150629945,0.3966394968529462,0.7148955287846512,0.09548388821077158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005154614089801524 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.393,0.39668387,0.90448521,0.71496933 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44383e-06 -3.44383e-06 2.39886e-07] (Cartesian), [-4.44096851e-07 -4.44096851e-07 -1.07737816e-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=6.3929827808677695,0.39668512606209816,0.2850301599590571,0.9044847022554696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.40432079e-16 1.07686841e-16] [ 0.00000000e+00 -1.00000000e+00 -8.54630180e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3929827808677695,0.39668512606209816,0.2850301599590571,0.9044847022554696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005153383505222827 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3943,0.39672834,0.90445547,0.71504272 --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=6.39430235546246,0.3967311927434887,0.9044554729233992,0.7150427212359465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.23798094e-17 6.61934811e-17] [ 0.00000000e+00 -1.00000000e+00 2.30345001e-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=6.39430235546246,0.3967311927434887,0.9044554729233992,0.7150427212359465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005152141119312942 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3956,0.39677278,0.90442593,0.71511667 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19779 -3.19779 -1.26879] (Cartesian), [-0.99998283 -0.99998283 -0.9999914 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.395635014601368,0.39677769428511134,0.7151252608238273,0.09558265823920586 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.10569339e-16 -6.99266025e-17] [ 0.00000000e+00 1.00000000e+00 2.57052927e-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=6.395635014601368,0.39677769428511134,0.7151252608238273,0.09558265823920586 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005150886289235732 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.397,0.39682664,0.9043966,0.71519121 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69900e-06 -3.69900e-06 -4.02158e-06] (Cartesian), [-2.16248880e-06 -2.16248880e-06 -1.15648294e-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=6.396981504976173,0.3968246439659312,0.28480768091197417,0.9043954908600764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.78544759e-16 2.20884860e-17] [ 0.00000000e+00 -1.00000000e+00 -2.29255303e-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=6.396981504976173,0.3968246439659312,0.28480768091197417,0.9043954908600764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005149618810287576 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3983,0.39687104,0.90436748,0.71526636 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19914 -3.19914 -1.26965] (Cartesian), [-0.9999906 -0.9999906 -0.9999903] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3983420621706415,0.39687204885080607,0.9043738488222568,0.7152727227940809 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.45964635e-16 2.27580280e-18] [ 0.00000000e+00 -1.00000000e+00 -1.49758224e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3983420621706415,0.39687204885080607,0.9043738488222568,0.7152727227940809 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005148338244161501 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3997,0.39692486,0.90433859,0.71534212 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19985 -3.19985 1.2701 ] (Cartesian), [ 6.22325660e-06 6.22325660e-06 -9.99997309e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.399717218943537,0.39691991557035655,0.9043415610042927,0.7153450925811962 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.29587999e-07 1.00000048e+00 -1.00000017e+00] [ 1.00000025e+00 1.29587999e-07 -1.00000019e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.399717218943537,0.39691991557035655,0.9043415610042927,0.7153450925811962 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005147044149723575 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4011,0.39696302,0.90430994,0.71541853 --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=6.40110753760204,0.39696824723966495,0.9043099375410608,0.7154185324545166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.18624049e-16 -3.16557316e-16] [ 0.00000000e+00 -1.00000000e+00 -1.50023862e-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=6.40110753760204,0.39696824723966495,0.9043099375410608,0.7154185324545166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005145736154957986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4025,0.39701679,0.90428153,0.71549563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20125 -3.20125 -1.27095] (Cartesian), [-0.9999976 -0.9999976 -0.99999785] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.402513783720731,0.3970169871410373,0.9042830432391029,0.7154971445352836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.19806353e-06 9.99998852e-01 -1.00000003e+00] [ 1.00000090e+00 -1.19806353e-06 -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=6.402513783720731,0.3970169871410373,0.9042830432391029,0.7154971445352836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00514441358485516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4039,0.39707054,0.9042534,0.71557338 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20194 -3.20194 -1.2714 ] (Cartesian), [-0.99999814 -0.99999814 -0.99999126] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.403935967884286,0.39706631044445223,0.09575013583899582,0.28443014812152345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.77704493e-17 9.95224385e-17] [ 0.00000000e+00 1.00000000e+00 8.79983137e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.403935967884286,0.39706631044445223,0.09575013583899582,0.28443014812152345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005143076075790706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4054,0.39711806,0.90422553,0.71565188 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.93585e-06 -4.93585e-06 -4.51879e-06] (Cartesian), [-2.54705854e-06 -2.54705854e-06 -1.54115872e-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=6.405375320760246,0.39711606270961786,0.2843467612483611,0.9042241698570568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.74808259e-18 7.04127625e-17] [ 0.00000000e+00 -1.00000000e+00 -1.18156578e-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=6.405375320760246,0.39711606270961786,0.2843467612483611,0.9042241698570568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005141723185041027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4068,0.39717176,0.90419796,0.7157311 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20339 -3.20339 1.2723 ] (Cartesian), [ 8.42679698e-06 8.42679697e-06 -9.99991862e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.406832139797797,0.3971663011245278,0.9042034819970847,0.7157366259370146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.93919528e-16 -1.14949864e-16] [ 0.00000000e+00 -1.00000000e+00 -6.67983046e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.406832139797797,0.3971663011245278,0.9042034819970847,0.7157366259370146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005140354298275566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4083,0.39721923,0.9041707,0.7158111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20415 -3.20415 1.27275] (Cartesian), [ 2.76752579e-06 2.76752578e-06 -9.99998878e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.408307187191424,0.39721703269017233,0.9041719933298413,0.7158123961451437 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.77038393e-16 -1.66130762e-17] [ 0.00000000e+00 -1.00000000e+00 5.92043194e-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=6.408307187191424,0.39721703269017233,0.9041719933298413,0.7158123961451437 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005138968776336763 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4098,0.39726669,0.90414376,0.71589189 --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=6.409801236156099,0.3972682681113302,0.9041437584811932,0.7158918938809005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.01176694e-16 7.35931827e-18] [ 0.00000000e+00 -1.00000000e+00 -7.41813655e-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=6.409801236156099,0.3972682681113302,0.9041437584811932,0.7158918938809005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005137566096106882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4113,0.39731412,0.90411716,0.71597351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20565 -3.20565 -1.27364] (Cartesian), [-0.99998633 -0.99998633 -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=6.411314952650261,0.39732001087651053,0.09588817243303079,0.2840318236769672 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.27351880e-16 -8.78172900e-17] [ 0.00000000e+00 -1.00000000e+00 -6.40931402e-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=6.411314952650261,0.39732001087651053,0.09588817243303079,0.2840318236769672 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005136145590550506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4128,0.39737712,0.90409093,0.71605599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20639 -3.20639 -1.27415] (Cartesian), [-0.99999688 -0.99999688 -0.99998921] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4128491991922445,0.39737226259125363,0.9040955710996805,0.7160606232560347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.94334679e-16 -6.84587573e-17] [ 0.00000000e+00 -1.00000000e+00 2.03076332e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4128491991922445,0.39737226259125363,0.9040955710996805,0.7160606232560347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005134706570175724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4144,0.39741831,0.90406509,0.71613935 --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=6.414404780310495,0.39742504607032997,0.904065090680205,0.7161393493572354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.85370815e-07 1.00000029e+00 -9.99999952e-01] [ 9.99999632e-01 3.85370815e-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=6.414404780310495,0.39742504607032997,0.904065090680205,0.7161393493572354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051332482767558335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.416,0.39747506,0.90403966,0.71622365 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44883e-06 -3.44883e-06 -2.55020e+00] (Cartesian), [-9.99995001e-01 -9.99995001e-01 -1.07507459e-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=6.415982755864964,0.3974783313908342,0.9040409657377564,0.7162249534647345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.26007761e-16 -7.41167481e-17] [ 0.00000000e+00 1.00000000e+00 3.74256458e-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=6.415982755864964,0.3974783313908342,0.9040409657377564,0.7162249534647345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005131769881751157 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4176,0.39753179,0.90401466,0.71630891 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18426e-06 -3.18426e-06 -7.92403e-07] (Cartesian), [-8.06777962e-07 -8.06777962e-07 -9.92354743e-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=6.417584078695484,0.3975321588634033,0.09598474478241045,0.2836904913989 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.27495776e-16 -2.77164677e-17] [ 0.00000000e+00 -1.00000000e+00 -1.56924416e-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=6.417584078695484,0.3975321588634033,0.09598474478241045,0.2836904913989 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005130270592507394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4192,0.39758848,0.90399012,0.71639518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2096 -3.2096 1.2761] (Cartesian), [ 2.47664896e-06 2.47664895e-06 -9.99998468e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4192098346349615,0.3975865151788889,0.9039914552391154,0.7163965169241684 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.47910292e-16 8.89864733e-17] [ 0.00000000e+00 -1.00000000e+00 -2.51795974e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4192098346349615,0.3975865151788889,0.9039914552391154,0.7163965169241684 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005128748950242204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4209,0.39763896,0.903966,0.71648258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.56969e-06 -7.56969e-06 5.70607e-08] (Cartesian), [-1.15657242e-06 -1.15657242e-06 -2.35784224e-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=6.4208621515386355,0.3976413483593966,0.9039648269578151,0.7164814101074226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.51332889e-08 -9.99999773e-01 9.99999859e-01] [-9.99999678e-01 -5.51332887e-08 9.99999867e-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=6.4208621515386355,0.3976413483593966,0.9039648269578151,0.7164814101074226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005127200694124367 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4225,0.3976956,0.903942,0.71657153 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21124 -3.21124 -1.2771 ] (Cartesian), [-0.99998998 -0.99998998 -0.99998948] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.422547593252795,0.3976964380991029,0.28343531555027424,0.903948848082063 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.98169026e-08 1.00000051e+00 -1.00000023e+00] [ 1.00000041e+00 5.98169023e-08 -1.00000023e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.422547593252795,0.3976964380991029,0.28343531555027424,0.903948848082063 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005125624433737009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4243,0.3977554,0.90391811,0.71666214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.35682e-06 -6.35682e-06 -7.24194e-06] (Cartesian), [-3.82362719e-06 -3.82362719e-06 -1.97900205e-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=6.424268215911012,0.39775173150696896,0.28333592907608296,0.9039161796396968 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.94227914e-16 -1.01209718e-16] [ 0.00000000e+00 -1.00000000e+00 -5.24880180e-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=6.424268215911012,0.39775173150696896,0.28333592907608296,0.9039161796396968 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005124018567271544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.426,0.39780579,0.90389435,0.7167545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21299 -3.21299 -1.27815] (Cartesian), [-0.99999258 -0.99999258 -0.99999279] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.426026313905664,0.3978071948253041,0.7167593752552376,0.09611052750993654 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.24144931e-16 1.40815489e-16] [ 0.00000000e+00 -1.00000000e+00 1.35943077e-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=6.426026313905664,0.3978071948253041,0.7167593752552376,0.09611052750993654 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005122381503105873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4278,0.39786552,0.90387072,0.71684873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2139 -3.2139 -1.2787] (Cartesian), [-0.99999968 -0.99999968 -0.99999624] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.427824176022275,0.39786278324710794,0.9038720825628959,0.7168500864433283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.89662413e-16 1.69732910e-16] [ 0.00000000e+00 -1.00000000e+00 1.14221759e-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=6.427824176022275,0.39786278324710794,0.9038720825628959,0.7168500864433283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005120711268309571 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4297,0.39791903,0.90384726,0.71694494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08472e-06 -7.08472e-06 -3.55681e-06] (Cartesian), [-2.49208333e-06 -2.49208333e-06 -2.20376037e-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=6.429664576392934,0.39791845635713585,0.28305349379246003,0.9038456920162281 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.22447906e-07 1.00000023e+00 -1.00000000e+00] [ 9.99999852e-01 2.22447906e-07 -1.00000004e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.429664576392934,0.39791845635713585,0.28305349379246003,0.9038456920162281 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005119005879424993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4316,0.39797251,0.90382397,0.71704328 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.91460e-06 -9.91460e-06 -1.83458e-06] (Cartesian), [-2.25830413e-06 -2.25830413e-06 -3.08311351e-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=6.43155042701499,0.3979741512528314,0.09617424813114947,0.28295494179827174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.31259519e-17 1.37122873e-16] [0.00000000e+00 1.00000000e+00 1.04418183e-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=6.43155042701499,0.3979741512528314,0.09617424813114947,0.28295494179827174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005117263089619744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4335,0.39802596,0.90380089,0.71714388 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.0128e-06 -3.0128e-06 -2.5607e+00] (Cartesian), [-9.99993129e-01 -9.99993129e-01 -9.36599691e-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=6.433484935999638,0.39802981097593976,0.2828580957897934,0.9038028676542911 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.41848841e-16 8.67941493e-17] [ 0.00000000e+00 1.00000000e+00 8.67941493e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.433484935999638,0.39802981097593976,0.2828580957897934,0.9038028676542911 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005115480431852979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4355,0.39808873,0.90377805,0.71724692 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.61510e-06 -5.61510e-06 -6.61738e-06] (Cartesian), [-3.45555376e-06 -3.45555376e-06 -1.74504685e-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=6.435471924507145,0.3980853253756997,0.9037763132312826,0.7172451909454391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.87376715e-17 2.54797925e-17] [ 0.00000000e+00 1.00000000e+00 -2.44174230e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.435471924507145,0.3980853253756997,0.9037763132312826,0.7172451909454391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005113655129961682 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4375,0.39813592,0.90375548,0.71735258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21875 -3.21875 -1.28149] (Cartesian), [-0.99998781 -0.99998781 -0.99999761] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.437515373114445,0.39814061884427004,0.9037603348377078,0.7173574435069736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.01106469e-07 -1.00000031e+00 9.99999803e-01] [-9.99999110e-01 -7.01106469e-07 9.99999906e-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=6.437515373114445,0.39814061884427004,0.9037603348377078,0.7173574435069736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005111783672243819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4396,0.39819243,0.9037332,0.71746109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2198 -3.2198 -1.28209] (Cartesian), [-0.99998896 -0.99998896 -0.99999687] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.439620172926036,0.39819562313319645,0.9037379257838425,0.7174658134756575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.31730893e-16 1.16179143e-16] [ 0.00000000e+00 1.00000000e+00 -3.74477160e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.439620172926036,0.39819562313319645,0.9037379257838425,0.7174658134756575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005109863350722707 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4418,0.39824273,0.9037113,0.71757267 --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=6.441791697953363,0.39825001260548476,0.7175726690742614,0.09628869863452216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.64316317e-16 -3.03487051e-16] [ 0.00000000e+00 -1.00000000e+00 -1.21185758e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.441791697953363,0.39825001260548476,0.7175726690742614,0.09628869863452216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051078891940870026 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.444,0.3983085,0.9036898,0.71768764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22199 -3.22199 1.28335] (Cartesian), [ 7.57962049e-06 7.57962049e-06 -9.99991192e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4440367616728,0.3983037022187026,0.09631565811283566,0.2823178231375236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.27861614e-17 1.53118304e-16] [0.00000000e+00 1.00000000e+00 4.06576336e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4440367616728,0.3983037022187026,0.09631565811283566,0.2823178231375236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005105856845186619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4464,0.39836188,0.90366879,0.71780627 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.69979e-06 -7.69979e-06 -9.87285e-06] (Cartesian), [-5.03908131e-06 -5.03908131e-06 -2.38887937e-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=6.446361501072582,0.3983566014041236,0.2821912563934076,0.903666317136876 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.92806605e-17 2.22483299e-16] [ 0.00000000e+00 -1.00000000e+00 1.25677311e-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=6.446361501072582,0.3983566014041236,0.2821912563934076,0.903666317136876 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051037609035126715 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4488,0.3983997,0.90364834,0.71792898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.91614e-06 -4.91614e-06 -2.56919e+00] (Cartesian), [-9.99979218e-01 -9.99979218e-01 -1.52467397e-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=6.4487754192775055,0.3984082537271562,0.9036547563791931,0.7179354027964147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.89181399e-16 1.83912533e-17] [ 0.00000000e+00 -1.00000000e+00 1.72783908e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4487754192775055,0.3984082537271562,0.9036547563791931,0.7179354027964147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051015948848192084 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4513,0.39846233,0.90362853,0.71805624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.28589e-06 -2.28589e-06 -6.04820e-06] (Cartesian), [-2.70719433e-06 -2.70719433e-06 -7.08661526e-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=6.451288570533442,0.39845834834823773,0.09637033131668642,0.28194262322380004 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.63797132e-07 9.99999999e-01 -1.00000023e+00] [ 1.00000079e+00 -4.63797132e-07 -1.00000016e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.451288570533442,0.39845834834823773,0.09637033131668642,0.28194262322380004 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005099351735295728 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4539,0.39850323,0.90360953,0.71818853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22695 -3.22695 -1.28594] (Cartesian), [-0.99999013 -0.99999013 -0.99999807] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.453912438075884,0.39850645965609766,0.28181540602498467,0.9036134610035447 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.32780640e-16 -7.08330789e-18] [ 0.00000000e+00 -1.00000000e+00 7.03989475e-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=6.453912438075884,0.39850645965609766,0.28181540602498467,0.9036134610035447 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00509702180087083 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4567,0.39854725,0.9035915,0.71832654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.45714e-06 -7.45714e-06 -2.57330e+00] (Cartesian), [-9.99995027e-01 -9.99995027e-01 -2.30990539e-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=6.45666271430916,0.3985519892228896,0.9035923919269714,0.7183274288762698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06246765e-16 1.98359034e-16] [ 0.00000000e+00 -1.00000000e+00 7.89170768e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.45666271430916,0.3985519892228896,0.9035923919269714,0.7183274288762698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005094594260003768 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4596,0.39858505,0.90357451,0.71847114 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.47797e-06 -8.47797e-06 -2.57469e+00] (Cartesian), [-9.99981097e-01 -9.99981097e-01 -2.62493827e-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=6.459557610137143,0.39859417720294116,0.09643091934050028,0.2815342900606017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.20110446e-07 1.00000053e+00 -9.99999907e-01] [ 9.99999307e-01 7.20110446e-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=6.459557610137143,0.39859417720294116,0.09643091934050028,0.2815342900606017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005092055474390309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4626,0.39863213,0.90355897,0.71862326 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2313 -3.2313 -1.2881] (Cartesian), [-0.99999701 -0.99999701 -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=6.462620072703065,0.39863203785412255,0.9035609992261623,0.7186252962205375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.95666063e-17 2.91377648e-18] [ 0.00000000e+00 1.00000000e+00 -1.27384572e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.462620072703065,0.39863203785412255,0.9035609992261623,0.7186252962205375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005089387731282533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4659,0.39866067,0.90354519,0.71878428 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.88793e-06 -3.88793e-06 -2.57770e+00] (Cartesian), [-9.99994771e-01 -9.99994771e-01 -1.20259877e-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=6.465880560341584,0.3986641886951109,0.09645615013506002,0.28121706615534126 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.49091036e-07 -9.99999691e-01 1.00000017e+00] [-1.00000080e+00 6.49091036e-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=6.465880560341584,0.3986641886951109,0.09645615013506002,0.28121706615534126 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005086568392282782 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4694,0.39869231,0.90353368,0.71895589 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.27304e-06 -4.27304e-06 -6.32162e-06] (Cartesian), [-3.11143767e-06 -3.11143767e-06 -1.32100476e-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=6.469378634808681,0.39868874088762124,0.28104262874622843,0.9035322036449753 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.73807759e-16 6.03272079e-18] [ 0.00000000e+00 -1.00000000e+00 -1.94064427e-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=6.469378634808681,0.39868874088762124,0.28104262874622843,0.9035322036449753 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050835672337589625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4732,0.39870543,0.90352501,0.71914045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.57155e-06 -6.57155e-06 -5.54146e-06] (Cartesian), [-3.16232535e-06 -3.16232535e-06 -2.03039713e-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=6.473167142256833,0.3987031734943831,0.9035232798339733,0.719138715481936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.95975246e-17 1.38891274e-16] [ 0.00000000e+00 1.00000000e+00 1.38891274e-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=6.473167142256833,0.3987031734943831,0.9035232798339733,0.719138715481936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050803419254746695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4773,0.39870008,0.90352011,0.71934123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23865 -3.23865 -1.29124] (Cartesian), [-0.99998829 -0.99998829 -0.99999664] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.477321791452643,0.3987036434913882,0.2806637903625999,0.9035251331997458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.44102702e-17 1.59374057e-17] [ 0.00000000e+00 -1.00000000e+00 3.11919976e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.477321791452643,0.3987036434913882,0.2806637903625999,0.9035251331997458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005076827838820263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.482,0.39868868,0.90352047,0.71956338 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.92536e-06 -7.92536e-06 -9.39213e-06] (Cartesian), [-4.85704879e-06 -4.85704879e-06 -2.44535898e-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=6.481960373205327,0.39868387252222914,0.28043419036463146,0.903518039835441 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.85452332e-17 2.05645091e-17] [ 0.00000000e+00 -1.00000000e+00 -9.04577934e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.481960373205327,0.39868387252222914,0.28043419036463146,0.903518039835441 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005072918799671497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4873,0.39862501,0.90352869,0.71981537 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.12015e-06 -4.12015e-06 -2.58599e+00] (Cartesian), [-9.99979880e-01 -9.99979880e-01 -1.27022431e-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=6.4872793992386475,0.39863300365955684,0.7198216578222816,0.0964775930358146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.85070043e-16 2.48857366e-17] [ 0.00000000e+00 -1.00000000e+00 2.48857366e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4872793992386475,0.39863300365955684,0.7198216578222816,0.0964775930358146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005068414753440615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4937,0.39852472,0.90354987,0.72011344 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.02519e-06 -9.02519e-06 2.65647e-06] (Cartesian), [-3.63356372e-07 -3.63356372e-07 -2.77969500e-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=6.493654874048438,0.39852953487637793,0.9035488183836691,0.7201123965431451 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.30697679e-16 2.00378934e-16] [ 0.00000000e+00 -1.00000000e+00 1.90197368e-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=6.493654874048438,0.39852953487637793,0.9035488183836691,0.7201123965431451 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005062827645910748 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.502,0.39832359,0.90359698,0.72049752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.251 -3.251 1.29495] (Cartesian), [ 5.95910397e-06 5.95910398e-06 -9.99997525e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.502016090468926,0.39831884548211305,0.09640583607201032,0.27950529292688464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.10593974e-16 -4.63744439e-17] [ 0.00000000e+00 -1.00000000e+00 5.88985411e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.502016090468926,0.39831884548211305,0.09640583607201032,0.27950529292688464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005053424518206397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5176,0.3976924,0.90374577,0.72119275 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2588 -3.2588 1.29599] (Cartesian), [ 5.40895181e-06 5.40895182e-06 -9.99996413e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.517623381152066,0.3976850313632117,0.2788102499568468,0.9037487695459439 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.79820978e-17 -1.55270385e-17] [ 0.00000000e+00 1.00000000e+00 -2.24985987e-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=6.517623381152066,0.3976850313632117,0.2788102499568468,0.9037487695459439 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004971872075838868 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6489,0.39433591,0.90490576,0.726693 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.17074e-06 -5.17074e-06 -1.58612e-06] (Cartesian), [-1.38263898e-06 -1.38263898e-06 -1.55537310e-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=6.648874146306354,0.3943362505730377,0.09509325802555244,0.27330601750014494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.73764390e-16 -2.15559207e-16] [ 0.00000000e+00 1.00000000e+00 1.40917086e-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=6.648874146306354,0.3943362505730377,0.09509325802555244,0.27330601750014494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004567297079461888 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.4394,0.3529989,0.93381328,0.75249935 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71969 -3.71969 -1.31304] (Cartesian), [-0.99998468 -0.99998468 -0.99999228] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.439437402747199,0.35300252532315485,0.06619440266374406,0.24750832629753705 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.00438048e-07 -1.00000050e+00 1.00000005e+00] [-9.99999798e-01 -4.00438048e-07 1.00000010e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=7.439437402747199,0.35300252532315485,0.06619440266374406,0.24750832629753705 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