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=6.399586067973341,0.3954006543808714,0.07572480275622058,0.28623727898589557 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 9.292001171967712e-05 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=6.399586067973341,0.3954006543808714,0.07572480275622058,0.28623727898589557 --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 0.005083729561884141 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.396,0.39513759,0.075767777,0.28622799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19799 -3.19799 1.26364] (Cartesian), [ 8.93102226e-06 8.93102226e-06 -9.99992742e-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=6.396026419746179,0.39512863675164817,0.07577317370304623,0.2862333834861206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.69246627e-16 -6.59158999e-18] [ 0.00000000e+00 -1.00000000e+00 -2.58349709e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.396026419746179,0.39512863675164817,0.07577317370304623,0.2862333834861206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050838742672806156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3956,0.39509976,0.075772949,0.28622681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48227e-06 -1.48227e-06 -5.83373e-06] (Cartesian), [-2.54044184e-06 -2.54044184e-06 -4.63528588e-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=6.395592588653801,0.3950956571054253,0.7137721840766758,0.07577194768416562 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.60976565e-16 1.31486548e-16] [ 0.00000000e+00 -1.00000000e+00 7.59753968e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.395592588653801,0.3950956571054253,0.7137721840766758,0.07577194768416562 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084036963998651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3951,0.39505246,0.075778768,0.28622552 --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=6.395105925434372,0.39505867899635166,0.7137744799928504,0.07577876797750571 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.99645537e-16 8.59199960e-17] [ 0.00000000e+00 -1.00000000e+00 6.66314507e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.395105925434372,0.39505867899635166,0.7137744799928504,0.07577876797750571 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084218992776619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3946,0.3950208,0.075785279,0.28622407 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.91466e-06 -7.91466e-06 -7.61095e-06] (Cartesian), [-4.25080733e-06 -4.25080733e-06 -2.47543520e-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=6.39456042670546,0.3950172935069288,0.2862218242807677,0.9242124789911657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.07467994e-06 9.99999067e-01 -1.00000007e+00] [ 1.00000091e+00 -1.07467994e-06 -9.99999915e-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=6.39456042670546,0.3950172935069288,0.2862218242807677,0.9242124789911657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084422916000639 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3939,0.39497021,0.075792576,0.28622244 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19694 -3.19694 -1.2627 ] (Cartesian), [-0.99998982 -0.99998982 -0.99998922] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.393948940374063,0.39497096501227924,0.7137845428944309,0.0757995628753605 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.73202558e-17 -1.66817991e-17] [ 0.00000000e+00 1.00000000e+00 7.54249220e-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=6.393948940374063,0.39497096501227924,0.7137845428944309,0.0757995628753605 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084651314852315 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3933,0.39491342,0.075800752,0.28622064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.28114e-06 -7.28114e-06 -2.52480e+00] (Cartesian), [-9.99992414e-01 -9.99992414e-01 -2.27775373e-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=6.393263594305224,0.3949191195770514,0.7137811344684786,0.07580252159908563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999527e-01 7.20233433e-07 -9.99999792e-01] [ 9.99999457e-01 9.47255420e-07 -2.05210020e-07] [ 9.99999640e-01 -9.99999691e-01 2.56359884e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.393263594305224,0.3949191195770514,0.7137811344684786,0.07580252159908563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084907060318169 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3925,0.39485334,0.075809912,0.28621862 --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=6.392495603785284,0.3948611213064694,0.924190088399154,0.7137813806952285 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.02841385e-08 9.99999485e-01 -9.99999727e-01] [ 9.99999433e-01 3.02841387e-08 -9.99999732e-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=6.392495603785284,0.3948611213064694,0.924190088399154,0.7137813806952285 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005085192374600284 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3916,0.39479942,0.075820123,0.28621635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19579 -3.19579 -1.2617 ] (Cartesian), [-0.9999968 -0.9999968 -0.99999134] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.391635335820985,0.39479635372818334,0.28622030590860403,0.9241838307633774 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.69828233e-16 -1.52519414e-16] [ 0.00000000e+00 -1.00000000e+00 -1.98647541e-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=6.391635335820985,0.39479635372818334,0.28622030590860403,0.9241838307633774 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005085512502558628 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3907,0.39472984,0.075831597,0.28621385 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.68577e-06 -5.68577e-06 -9.84998e-06] (Cartesian), [-4.79446818e-06 -4.79446818e-06 -1.77939671e-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=6.390671571162672,0.3947238894184058,0.07582940577758976,0.2862116608113354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.65720373e-16 1.48312905e-17] [ 0.00000000e+00 -1.00000000e+00 -2.62778477e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.390671571162672,0.3947238894184058,0.07582940577758976,0.2862116608113354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005085872023337122 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3896,0.39464129,0.075844508,0.28621111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58087e-06 -1.58087e-06 -2.52160e+00] (Cartesian), [-9.99997637e-01 -9.99997637e-01 -4.94826579e-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=6.389592095634924,0.39464281044475147,0.0758451304827205,0.2862117327952427 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.10197493e-16 1.07159138e-16] [ 0.00000000e+00 -1.00000000e+00 -3.86316400e-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=6.389592095634924,0.39464281044475147,0.0758451304827205,0.2862117327952427 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005086272743404865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3884,0.39455889,0.075858891,0.28620804 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23401e-06 -3.23401e-06 -9.57086e-06] (Cartesian), [-4.30336122e-06 -4.30336122e-06 -1.01246578e-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=6.3883838299337175,0.3945523978653241,0.924139336973826,0.7137901908997009 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.61643670e-16 -3.73594870e-17] [ 0.00000000e+00 -1.00000000e+00 -3.38400601e-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=6.3883838299337175,0.3945523978653241,0.924139336973826,0.7137901908997009 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005086720660900334 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.387,0.39445749,0.075874979,0.28620463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19349 -3.19349 1.25969] (Cartesian), [ 5.18236153e-06 5.18236153e-06 -9.99991921e-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=6.387031600281785,0.39445150718864413,0.9241294410326591,0.7137997863061816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.44138186e-16 -1.15658064e-17] [ 0.00000000e+00 -1.00000000e+00 -1.15658064e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.387031600281785,0.39445150718864413,0.9241294410326591,0.7137997863061816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050872210910538115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3855,0.39434657,0.075892968,0.28620087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19275 -3.19275 1.25904] (Cartesian), [ 5.61962396e-06 5.61962396e-06 -9.99997061e-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=6.3855187702043255,0.39433900225659485,0.07589582123833326,0.2862037249172267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.54065835e-17 3.71772619e-18] [0.00000000e+00 1.00000000e+00 1.80186096e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3855187702043255,0.39433900225659485,0.07589582123833326,0.2862037249172267 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005087779872900768 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3838,0.39421661,0.075913074,0.28619672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19189 -3.19189 -1.2583 ] (Cartesian), [-0.99999798 -0.99999798 -0.99999266] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3838268857344165,0.3942136498588058,0.2861998435211638,0.9240900480839147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.92539760e-07 9.99999990e-01 -9.99999749e-01] [ 9.99999147e-01 4.92539760e-07 -9.99999820e-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=6.3838268857344165,0.3942136498588058,0.2861998435211638,0.9240900480839147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005088403442411093 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3819,0.39408327,0.075935531,0.28619215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19094 -3.19094 1.25749] (Cartesian), [ 9.23016910e-06 9.23016910e-06 -9.99991287e-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=6.38193560352753,0.39407409306837665,0.9240704497748182,0.7138138297880336 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.96942391e-16 -9.26252638e-17] [ 0.00000000e+00 -1.00000000e+00 3.12165112e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.38193560352753,0.39407409306837665,0.9240704497748182,0.7138138297880336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005089098851719856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3798,0.39391517,0.075960602,0.28618713 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1899 -3.1899 -1.25654] (Cartesian), [-0.99998782 -0.99998782 -0.99999648] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.379822486282651,0.39391885653793995,0.07596583775077931,0.2861923640812758 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.28078284e-17 -1.01428083e-16] [ 0.00000000e+00 1.00000000e+00 1.79339605e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.379822486282651,0.39391885653793995,0.07596583775077931,0.2861923640812758 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005089873785391566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3775,0.39374363,0.075988577,0.28618162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.45851e-06 -7.45851e-06 5.56505e-07] (Cartesian), [-9.47892792e-07 -9.47892792e-07 -2.33902113e-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=6.377462707468517,0.39374636874161467,0.7138172818599536,0.07598748144896939 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.16993894e-16 -6.04764287e-17] [ 0.00000000e+00 -1.00000000e+00 -1.12096025e-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=6.377462707468517,0.39374636874161467,0.7138172818599536,0.07598748144896939 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050907366539892605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3748,0.3935496,0.076019774,0.28617561 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18739 -3.18739 -1.25439] (Cartesian), [-0.99998313 -0.99998313 -0.99999231] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.374829003313174,0.3935549268665396,0.07602795922823599,0.28618379118638226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.47189177e-16 5.72323600e-18] [0.00000000e+00 1.00000000e+00 4.88496751e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.374829003313174,0.3935549268665396,0.07602795922823599,0.28618379118638226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00509169659948611 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3719,0.39333637,0.076054526,0.28616905 --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=6.371891531137022,0.3933426986284701,0.7138309483358746,0.07605452649476119 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000011e+00 2.67690169e-07 -9.99999538e-01] [ 1.00000013e+00 2.84148506e-07 5.15564186e-07] [ 9.99999966e-01 -1.00000018e+00 1.06151912e-07]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.371891531137022,0.3933426986284701,0.7138309483358746,0.07605452649476119 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005092763529225128 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3686,0.39311623,0.076093217,0.28616194 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1843 -3.1843 1.25179] (Cartesian), [ 6.77569216e-06 6.77569216e-06 -9.99997238e-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=6.368617587937933,0.3931077589095459,0.7138412372166869,0.07609639621405817 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.66318427e-17 -1.14935945e-16] [ 0.00000000e+00 -1.00000000e+00 2.70538488e-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=6.368617587937933,0.3931077589095459,0.7138412372166869,0.07609639621405817 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050939482588897925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.365,0.39285153,0.076136263,0.28615426 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.64785e-06 -5.64785e-06 -6.67281e-06] (Cartesian), [-3.55595898e-06 -3.55595898e-06 -1.77466616e-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=6.364971760760779,0.392848031126368,0.07613448605152158,0.28615248274496574 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.17842587e-17 9.37040122e-17] [ 0.00000000e+00 -1.00000000e+00 9.37040122e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.364971760760779,0.392848031126368,0.07613448605152158,0.28615248274496574 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050952622611155724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3609,0.39255451,0.076184098,0.286146 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18045 -3.18045 -1.24849] (Cartesian), [-0.99998485 -0.99998485 -0.99999759] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.360915332970561,0.3925613705181513,0.9238217557761288,0.7138598519348418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.71043730e-16 -4.22368732e-17] [ 0.00000000e+00 -1.00000000e+00 4.13885057e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.360915332970561,0.3925613705181513,0.9238217557761288,0.7138598519348418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005096718414210326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3564,0.39225033,0.076237228,0.28613719 --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=6.356406230757945,0.39224548695331374,0.713862813289999,0.07623722810374711 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.32633408e-07 -9.99999805e-01 1.00000017e+00] [-1.00000072e+00 5.32633408e-07 1.00000009e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.356406230757945,0.39224548695331374,0.713862813289999,0.07623722810374711 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005098327937638496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3514,0.39189785,0.076296093,0.28612778 --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=6.351399560368899,0.3918982227287373,0.07629609343301089,0.28612778132401795 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.37747993e-17 -1.69772576e-16] [ 0.00000000e+00 -1.00000000e+00 5.22720291e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.351399560368899,0.3918982227287373,0.07629609343301089,0.28612778132401795 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005100106909440753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3458,0.3915188,0.076361317,0.28611787 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17289 -3.17289 -1.24225] (Cartesian), [-0.99999337 -0.99999337 -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=6.34584696799652,0.3915169645345583,0.07636704559870021,0.2861235981022938 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.20300346e-17 -1.48720604e-17] [ 0.00000000e+00 -1.00000000e+00 2.03556733e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.34584696799652,0.3915169645345583,0.07636704559870021,0.2861235981022938 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005102068372187413 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3397,0.39110683,0.076433524,0.28610754 --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=6.3396952930531905,0.3910998650228367,0.7138924564635662,0.07643352363404743 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.54713959e-07 -1.00000022e+00 9.99999883e-01] [-9.99999440e-01 -4.54713959e-07 9.99999947e-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=6.3396952930531905,0.3910998650228367,0.7138924564635662,0.07643352363404743 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005104225879653688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3329,0.39064252,0.076513418,0.28609696 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.61005e-06 -2.61005e-06 -2.47390e+00] (Cartesian), [-9.99995340e-01 -9.99995340e-01 -8.24284413e-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=6.332886949770962,0.3906453040438235,0.7139043204167307,0.07651469655544196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.51506108e-17 -5.50762131e-17] [ 0.00000000e+00 -1.00000000e+00 -1.10587364e-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=6.332886949770962,0.3906453040438235,0.7139043204167307,0.07651469655544196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051065946154083535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3254,0.39014133,0.076601729,0.28608628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47781e-06 -7.47781e-06 -2.46779e+00] (Cartesian), [-9.99977276e-01 -9.99977276e-01 -2.36438935e-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=6.3253626109270416,0.390151387112378,0.2860930642445231,0.9234050573838408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.74947048e-17 1.55065265e-16] [ 0.00000000e+00 -1.00000000e+00 2.43625884e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3253626109270416,0.390151387112378,0.2860930642445231,0.9234050573838408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005109190419847731 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3171,0.38960916,0.076699207,0.2860757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.97535e-06 -7.97535e-06 -2.46119e+00] (Cartesian), [-9.9998528e-01 -9.9998528e-01 -2.5250195e-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=6.317060123254674,0.38961625940219946,0.07670327212387348,0.28607976575398353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.61048248e-17 3.42073396e-17] [0.00000000e+00 1.00000000e+00 2.49319743e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.317060123254674,0.38961625940219946,0.07670327212387348,0.28607976575398353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005112029009700236 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3079,0.38903597,0.076806648,0.28606545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15395 -3.15395 -1.227 ] (Cartesian), [-0.99999475 -0.99999475 -0.99999772] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.307914409611242,0.3890382821297234,0.9231958654147067,0.7139370610674001 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.26558555e-17 -3.36678676e-17] [ 0.00000000e+00 1.00000000e+00 -1.45011555e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.307914409611242,0.3890382821297234,0.9231958654147067,0.7139370610674001 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005115127054951082 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2979,0.38841519,0.076924899,0.28605584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.26928e-06 -8.26928e-06 -2.18802e-06] (Cartesian), [-2.20749112e-06 -2.20749112e-06 -2.62606084e-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=6.2978586535992935,0.3884160028898694,0.7139425535144291,0.07692328774342205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.60481184e-17 -2.63012772e-17] [ 0.00000000e+00 -1.00000000e+00 4.06894424e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2978586535992935,0.3884160028898694,0.7139425535144291,0.07692328774342205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005118500456829198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2868,0.38774893,0.077054831,0.28604719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1434 -3.1434 -1.21885] (Cartesian), [-0.99999703 -0.99999703 -0.99999627] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.286823448446856,0.38774834162022537,0.9229474010901674,0.7139550439164764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.06188029e-17 -8.62294687e-17] [ 0.00000000e+00 -1.00000000e+00 -1.22987870e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.286823448446856,0.38774834162022537,0.9229474010901674,0.7139550439164764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005122165871393401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2747,0.38703046,0.077197369,0.28603992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13734 -3.13734 -1.21424] (Cartesian), [-0.99998291 -0.99998291 -0.99999059] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.274739034235991,0.38703444962301825,0.2860487578395855,0.9228114644784762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.30667328e-07 -9.99999705e-01 1.00000017e+00] [-1.00000079e+00 6.30667328e-07 1.00000008e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.274739034235991,0.38703444962301825,0.2860487578395855,0.9228114644784762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051261393240137655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2615,0.38628124,0.077353477,0.28603451 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13074 -3.13074 1.20934] (Cartesian), [ 6.95254026e-06 6.95254025e-06 -9.99991266e-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=6.26153468833709,0.38627391099768255,0.07735870587838442,0.28603974085884754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.22425440e-17 -6.65682620e-17] [ 0.00000000e+00 1.00000000e+00 5.24949819e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.26153468833709,0.38627391099768255,0.07735870587838442,0.28603974085884754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051304365073534496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2471,0.38547486,0.077524134,0.28603148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12354 -3.12354 1.20404] (Cartesian), [ 8.04501730e-06 8.04501730e-06 -9.99990371e-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=6.247140155494756,0.3854666907034602,0.7139744114572675,0.07753002512089302 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.89261435e-18 6.34093988e-17] [ 0.00000000e+00 -1.00000000e+00 6.24450060e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.247140155494756,0.3854666907034602,0.7139744114572675,0.07753002512089302 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005135073060373992 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2315,0.38461045,0.077710371,0.28603143 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.68123e-06 -2.68123e-06 -2.39670e+00] (Cartesian), [-9.99995539e-01 -9.99995539e-01 -8.60542652e-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=6.231486593832277,0.38461315573894633,0.07771157107152024,0.28603263282303426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.07750501e-07 -9.99999373e-01 9.99999790e-01] [-9.99999731e-01 2.07750501e-07 9.99999762e-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=6.231486593832277,0.38461315573894633,0.07771157107152024,0.28603263282303426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005140063891747991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2145,0.3837155,0.077913229,0.28603503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10725 -3.10725 1.1923 ] (Cartesian), [ 1.82698065e-06 1.82698064e-06 -9.99998813e-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=6.2145073755500375,0.38371410198493866,0.07791423384257821,0.28603603246645615 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.36233542e-17 -7.14891169e-17] [ 0.00000000e+00 -1.00000000e+00 -7.14891169e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.2145073755500375,0.38371410198493866,0.07791423384257821,0.28603603246645615 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005145422918892032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1961,0.38277303,0.078133528,0.28604299 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09804 -3.09804 -1.18585] (Cartesian), [-0.99999512 -0.99999512 -0.99999035] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1961397761668335,0.3827706187565274,0.2860478319114246,0.9218713141267625 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.71936052e-16 6.01011917e-18] [ 0.00000000e+00 1.00000000e+00 -4.57398256e-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=6.1961397761668335,0.3827706187565274,0.2860478319114246,0.9218713141267625 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005151159077802256 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1763,0.38178197,0.07836989,0.28605613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08814 -3.08814 -1.179 ] (Cartesian), [-0.99999073 -0.99999073 -0.99999052] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.176338559555672,0.38178304434132154,0.7139501153011685,0.07837613915245734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.30419354e-16 -2.70146932e-16] [ 0.00000000e+00 1.00000000e+00 -4.81023271e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.176338559555672,0.38178304434132154,0.7139501153011685,0.07837613915245734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005157283142513096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1551,0.38075742,0.078622418,0.28607525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.23837e-06 -9.23837e-06 -9.24601e-06] (Cartesian), [-5.44623517e-06 -5.44623517e-06 -3.00188115e-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=6.1550538081494,0.3807527665594956,0.713921932744731,0.07861960204057827 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.32638469e-17 -2.88049179e-18] [ 0.00000000e+00 -1.00000000e+00 -5.35027720e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1550538081494,0.3807527665594956,0.713921932744731,0.07861960204057827 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005163805013356477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1322,0.37968429,0.078891471,0.28610115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06609 -3.06609 -1.16415] (Cartesian), [-0.99999503 -0.99999503 -0.99998998] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.132241416794193,0.37968169593592527,0.7139038489221825,0.0788964662581566 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.51477969e-16 -4.54530208e-18] [ 0.00000000e+00 -1.00000000e+00 6.07648560e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.132241416794193,0.37968169593592527,0.7139038489221825,0.0788964662581566 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005170732898911727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1079,0.37857529,0.079177196,0.28613466 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.21159e-06 -7.21159e-06 -6.65090e-06] (Cartesian), [-4.05706071e-06 -4.05706071e-06 -2.36141147e-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=6.1078639420534175,0.37857208038929585,0.713863196791994,0.07917505635382072 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.23720516e-16 -8.21409599e-17] [ 0.00000000e+00 -1.00000000e+00 -9.57958112e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.1078639420534175,0.37857208038929585,0.713863196791994,0.07917505635382072 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051780745184275626 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0819,0.37743139,0.079479895,0.2861766 --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=6.081891347039895,0.37742626967695947,0.713823398677796,0.07947989477796846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.45715810e-07 -9.99999987e-01 1.00000012e+00] [-1.00000041e+00 2.45715810e-07 1.00000008e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.081891347039895,0.37742626967695947,0.713823398677796,0.07947989477796846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005185835359903044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0543,0.37624498,0.079799616,0.28622776 --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=6.054301545691897,0.37624687333880247,0.9202003843974362,0.713772238117653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.48974949e-07 1.00000051e+00 6.90193457e-07] [-9.82032352e-07 1.00000087e+00 -9.99999418e-01] [-1.00000007e+00 9.99999920e-01 7.43410445e-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=6.054301545691897,0.37624687333880247,0.9202003843974362,0.713772238117653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005194019524893899 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.0251,0.37503112,0.080136356,0.28628892 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.84284e-06 -3.84284e-06 -2.25959e+00] (Cartesian), [-9.99984708e-01 -9.99984708e-01 -1.27561443e-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=6.025080785815704,0.3750366302888711,0.713715756488358,0.0801410281508852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.49292806e-17 1.15372171e-16] [0.00000000e+00 1.00000000e+00 1.88036111e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.025080785815704,0.3750366302888711,0.713715756488358,0.0801410281508852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00520263054794212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9942,0.37379467,0.080490029,0.28636081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.9971 -2.9971 -1.12029] (Cartesian), [-0.99998687 -0.99998687 -0.99999608] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.994223495583692,0.3737982159729875,0.9195156532136104,0.7136448752316038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.38373593e-17 -1.51310494e-16] [ 0.00000000e+00 -1.00000000e+00 1.09692109e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.994223495583692,0.3737982159729875,0.9195156532136104,0.7136448752316038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005211668634774643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9617,0.37254474,0.080860418,0.28644409 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.98084 -2.98084 1.11049] (Cartesian), [ 1.08792179e-05 1.08792179e-05 -9.99991204e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.961732437622575,0.37253453314761975,0.28645064666959164,0.9191461406422818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.66886762e-16 1.84634154e-17] [ 0.00000000e+00 1.00000000e+00 -1.01215953e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.961732437622575,0.37253453314761975,0.28645064666959164,0.9191461406422818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00522113418295087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.9276,0.37124637,0.081247365,0.28653942 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.9638 -2.9638 -1.1003] (Cartesian), [-0.99999415 -0.99999415 -0.99999703] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.927617605869676,0.3712485149028384,0.08125030677927397,0.28654236018305546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.04227192e-17 -1.06040808e-16] [ 0.00000000e+00 1.00000000e+00 -2.39594378e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.927617605869676,0.3712485149028384,0.08125030677927397,0.28654236018305546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005231024921930432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8919,0.36994857,0.081650427,0.28664733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.89189738644212,0.3699428786477143,0.08165042734524634,0.28664732997121267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.15053082e-06 9.99998749e-01 -9.99999950e-01] [ 1.00000076e+00 -1.15053082e-06 -9.99999803e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.89189738644212,0.3699428786477143,0.08165042734524634,0.28664732997121267 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005241337132102182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8546,0.36861613,0.082069212,0.28676829 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.854596409856651,0.3686204474685898,0.0820692124788924,0.2867682943463481 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.55935508e-17 5.10466261e-17] [ 0.00000000e+00 1.00000000e+00 4.32847892e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.854596409856651,0.3686204474685898,0.0820692124788924,0.2867682943463481 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005252070227802056 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8158,0.36727535,0.082502967,0.28690248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.38035e-06 -9.38035e-06 -2.13600e+00] (Cartesian), [-9.99991834e-01 -9.99991834e-01 -3.22584190e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8157530982724905,0.36728190690653423,0.08250461380059965,0.2869041286791023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.97361091e-18 -7.52154751e-17] [ 0.00000000e+00 -1.00000000e+00 -1.33845200e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.8157530982724905,0.36728190690653423,0.08250461380059965,0.2869041286791023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005263234097035308 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7754,0.36593136,0.082950025,0.28704942 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88769 -2.88769 1.05669] (Cartesian), [ 9.06383843e-06 9.06383843e-06 -9.99991421e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.77542954565166,0.36592253491477655,0.7129564640270278,0.08295590537159314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.32487421e-07 -1.00000014e+00 1.00000024e+00] [-1.00000072e+00 3.32487421e-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=5.77542954565166,0.36592253491477655,0.7129564640270278,0.08295590537159314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005274833887745465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.7337,0.36454645,0.083408752,0.28721029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.71419e-06 -8.71419e-06 -5.31539e-06] (Cartesian), [-4.06286902e-06 -4.06286902e-06 -3.03966242e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.733656429033284,0.36454458499031844,0.08340638439526724,0.2872079274753292 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.66179594e-16 1.02413828e-16] [ 0.00000000e+00 -1.00000000e+00 1.07689488e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.733656429033284,0.36454458499031844,0.08340638439526724,0.2872079274753292 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00528686797143896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6905,0.36314911,0.083878053,0.28738566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.66354e-06 -4.66354e-06 -7.56044e-07] (Cartesian), [-1.18539207e-06 -1.18539207e-06 -1.63906831e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.690476682290208,0.3631499337600668,0.7126133943338869,0.08387711139187659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.42199579e-16 -1.87799529e-17] [ 0.00000000e+00 -1.00000000e+00 -7.26414064e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.690476682290208,0.3631499337600668,0.7126133943338869,0.08387711139187659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005299331417049658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6459,0.36174923,0.084357054,0.28757566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82294 -2.82294 1.02119] (Cartesian), [ 9.78739920e-06 9.78739919e-06 -9.99989083e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.645941635543876,0.36173989195119266,0.08436395574107355,0.28758256363514545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.54801109e-18 5.11274490e-17] [ 0.00000000e+00 -1.00000000e+00 -5.98948535e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.645941635543876,0.36173989195119266,0.08436395574107355,0.28758256363514545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005312218312117472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.6001,0.36031499,0.084844856,0.28778045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80005 -2.80005 -1.0089 ] (Cartesian), [-0.9999978 -0.9999978 -0.99999916] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.600104681590615,0.3603159757104739,0.7122205645951749,0.08484586688681106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.86422266e-17 -6.64591242e-17] [ 0.00000000e+00 1.00000000e+00 -6.64591242e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.600104681590615,0.3603159757104739,0.7122205645951749,0.08484586688681106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0053255342987265555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.553,0.35888709,0.08534394,0.28800039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.553004097664272,0.3588815115459826,0.7119996090608143,0.08534393983793276 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999638e-01 6.85559758e-08 -9.99999857e-01] [ 9.99999574e-01 1.74731409e-07 -6.11408116e-08] [ 9.99999830e-01 -9.99999805e-01 -1.22995297e-08]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, -1.0], [1.0, 0.0, 0.0], [1.0, -1.0, 0.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.553004097664272,0.3588815115459826,0.7119996090608143,0.08534393983793276 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005339248352882822 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.5046,0.35746467,0.085859522,0.2882384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7523 -2.7523 0.983844] (Cartesian), [ 5.42881737e-06 5.42881736e-06 -9.99997791e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.504612159304701,0.35745860475732916,0.71176414891547,0.08586206817577757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.98564433e-17 4.51544449e-17] [ 0.00000000e+00 -1.00000000e+00 3.61906640e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.504612159304701,0.35745860475732916,0.71176414891547,0.08586206817577757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005353225691855283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4547,0.35611491,0.086402361,0.28850353 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72734 -2.72734 -0.971245] (Cartesian), [-0.99998585 -0.99998585 -0.99998846] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4547429746581475,0.3561162383217936,0.08641092573886153,0.28851209314029846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.44983063e-17 -3.68923812e-17] [ 0.00000000e+00 1.00000000e+00 -3.68923812e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4547429746581475,0.3561162383217936,0.08641092573886153,0.28851209314029846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00536733345014155 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.4032,0.35491931,0.086984575,0.28880556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.403204623397893,0.35492542813769545,0.71119444382785,0.08698457542874505 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.11664219e-16 -5.12672491e-17] [ 0.00000000e+00 -1.00000000e+00 -5.71243200e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.403204623397893,0.35492542813769545,0.71119444382785,0.08698457542874505 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005381451160104569 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.3499,0.35393185,0.087619694,0.28914944 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.67495 -2.67495 -0.946741] (Cartesian), [-0.99998248 -0.99998248 -0.99999701] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.349916003822761,0.3539387720991607,0.08762653262754179,0.2891562811895214 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.00860558e-16 7.35573684e-17] [ 0.00000000e+00 -1.00000000e+00 7.95813862e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.349916003822761,0.3539387720991607,0.08762653262754179,0.2891562811895214 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005395503175374126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.295,0.35318225,0.088325438,0.28953363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58907e-06 -3.58907e-06 -1.56597e-06] (Cartesian), [-1.51520060e-06 -1.51520060e-06 -1.35564954e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.294982054645851,0.3531819682476931,0.08832448095840736,0.28953267115337145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.05183847e-16 1.35664455e-16] [ 0.00000000e+00 -1.00000000e+00 1.17439621e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.294982054645851,0.3531819682476931,0.08832448095840736,0.28953267115337145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005409406857715076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.2386,0.35267056,0.089108486,0.28995324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.6193 -2.6193 0.92374] (Cartesian), [ 9.48054592e-06 9.48054591e-06 -9.99996347e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.238619137718446,0.35266005617880636,0.7100511401600289,0.08911286369207949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.72237434e-16 2.27215769e-18] [ 0.00000000e+00 -1.00000000e+00 -1.56052949e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.238619137718446,0.35266005617880636,0.7100511401600289,0.08911286369207949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005422915795935216 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1813,0.35234401,0.089936446,0.29039603 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.38596e-06 -9.38596e-06 -1.34300e-06] (Cartesian), [-2.54717442e-06 -2.54717442e-06 -3.62304635e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.181253070199962,0.3523459053799693,0.08993438931395746,0.2903939774433162 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.67000129e-16 7.11854822e-17] [ 0.00000000e+00 1.00000000e+00 3.38485910e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.181253070199962,0.3523459053799693,0.08993438931395746,0.2903939774433162 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005435735794669639 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.1234,0.352188,0.090766871,0.29084594 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.10599e-06 -9.10599e-06 -1.80439e+00] (Cartesian), [-9.99975557e-01 -9.99975557e-01 -3.55469841e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.123354470032386,0.3521984127276003,0.0907738336843216,0.2908529006960139 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.70927759e-16 1.22820802e-16] [ 0.00000000e+00 -1.00000000e+00 2.22690493e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.123354470032386,0.3521984127276003,0.0907738336843216,0.2908529006960139 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005447587527313693 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0653,0.35218052,0.091562579,0.29128657 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.53264 -2.53264 -0.89195] (Cartesian), [-0.99999481 -0.99999481 -0.99998885] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.065336500510915,0.3521777114168568,0.7087188747277541,0.09156802708388545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.52272060e-16 1.15834696e-16] [ 0.00000000e+00 -1.00000000e+00 3.96400516e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.065336500510915,0.3521777114168568,0.7087188747277541,0.09156802708388545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005458222263538346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0075,0.35225162,0.092295785,0.29170207 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.50374 -2.50374 -0.88195] (Cartesian), [-0.99999498 -0.99999498 -0.99998956] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0075322801195785,0.3522492074489038,0.9077093668703686,0.7083030850320842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.45147795e-18 -1.79253557e-16] [ 0.00000000e+00 1.00000000e+00 -2.30228334e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=5.0075322801195785,0.3522492074489038,0.9077093668703686,0.7083030850320842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054674357780999305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.9502,0.3523898,0.092946674,0.29207873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72556e-06 -2.72556e-06 -5.53205e-06] (Cartesian), [-3.72196741e-06 -3.72196741e-06 -1.10119490e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.950186372222162,0.3523851824077892,0.0929450660755909,0.2920771210112032 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.04587884e-06 1.00000096e+00 -9.99999956e-01] [ 9.99999110e-01 1.04587884e-06 -1.00000008e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.950186372222162,0.3523851824077892,0.0929450660755909,0.2920771210112032 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00547508715583919 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8934,0.35257694,0.093505041,0.29240618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.44669 -2.44669 0.862643] (Cartesian), [ 1.23996437e-05 1.23996437e-05 -9.99987026e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.893443489348542,0.35256677687870075,0.09351349881621593,0.29241464222044367 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.30108542e-16 2.79333864e-16] [ 0.00000000e+00 1.00000000e+00 1.31228130e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.893443489348542,0.35256677687870075,0.09351349881621593,0.29241464222044367 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005481080787803638 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.8374,0.35277215,0.093967493,0.29267661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.41148e-06 -5.41148e-06 -1.70649e+00] (Cartesian), [-9.99972408e-01 -9.99972408e-01 -2.23736316e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.837372942601651,0.35278218481482504,0.09397594476179214,0.29268506578340703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.50205430e-17 9.61582068e-17] [0.00000000e+00 1.00000000e+00 4.47872600e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.837372942601651,0.35278218481482504,0.09397594476179214,0.29268506578340703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054853497469389305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.782,0.3530322,0.094333982,0.29288401 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [0 0 0] (Cartesian), [0. 0. 0.] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.781994414217041,0.35302380892089263,0.9056660177272098,0.7071159934936735 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.30527848e-17 2.27775964e-16] [ 0.00000000e+00 1.00000000e+00 2.98122941e-16] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.781994414217041,0.35302380892089263,0.9056660177272098,0.7071159934936735 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005487841454060254 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.7273,0.35328835,0.094606142,0.29302371 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.29811e-06 -2.29811e-06 -1.32613e-06] (Cartesian), [-1.28018245e-06 -1.28018245e-06 -9.72274062e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.727288509436013,0.3532878061015783,0.293022958800926,0.9053931073335897 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.13438472e-16 1.33781470e-16] [ 0.00000000e+00 -1.00000000e+00 1.49686036e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.727288509436013,0.3532878061015783,0.293022958800926,0.9053931073335897 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005488507078726224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6732,0.35356929,0.094786057,0.29309186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.3366 -2.3366 -0.826146] (Cartesian), [-0.99999064 -0.99999064 -0.9999982 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.67320839532903,0.35357292827463405,0.09478977733695768,0.29309558224913723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.35707024e-07 1.00000074e+00 -1.00000005e+00] [ 9.99999616e-01 6.35707024e-07 -1.00000013e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.67320839532903,0.35357292827463405,0.09478977733695768,0.29309558224913723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005487291386893451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.6197,0.35387579,0.094875483,0.29308487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.54931e-06 -2.54931e-06 -1.63480e+00] (Cartesian), [-9.99991627e-01 -9.99991627e-01 -1.10367211e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.619687253430631,0.3538799274400067,0.706917550999325,0.09487790652502448 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.63888093e-07 9.99999009e-01 -9.99999986e-01] [ 1.00000071e+00 -9.63888093e-07 -9.99999873e-01] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.619687253430631,0.3538799274400067,0.706917550999325,0.09487790652502448 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00548412139010811 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.5666,0.35422415,0.094875234,0.29299871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.28329 -2.28329 0.808791] (Cartesian), [ 1.55055158e-05 1.55055157e-05 -9.99985518e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.566646131898041,0.3542107743525439,0.09488522997687282,0.2930087078725312 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.95579699e-17 9.72046802e-17] [ 0.00000000e+00 1.00000000e+00 -6.64893820e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.566646131898041,0.3542107743525439,0.09488522997687282,0.2930087078725312 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005478901388378863 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.514,0.35456358,0.094784971,0.29282877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36996e-06 -1.36996e-06 -1.60050e+00] (Cartesian), [-9.99986834e-01 -9.99986834e-01 -6.06983641e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.513993150195486,0.35456889402789155,0.7071754205927094,0.0947891570097068 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.60194676e-16 2.08751837e-17] [ 0.00000000e+00 -1.00000000e+00 1.15105252e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.513993150195486,0.35456889402789155,0.7071754205927094,0.0947891570097068 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005471502208970217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.4616,0.35496235,0.094602695,0.29256925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.23079 -2.23079 -0.791851] (Cartesian), [-0.9999974 -0.9999974 -0.99998962] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.461626310082753,0.3549588608073442,0.9054016312524213,0.7074350711224857 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.56904309e-16 -6.22915326e-17] [ 0.00000000e+00 -1.00000000e+00 5.03061848e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.461626310082753,0.3549588608073442,0.9054016312524213,0.7074350711224857 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054617521279719874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.4094,0.35539983,0.094324729,0.29221307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20469 -2.20469 0.783541] (Cartesian), [ 1.36682146e-05 1.36682146e-05 -9.99989119e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.409427981179252,0.35538764231678266,0.7077951116508556,0.09433291202718452 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.12398216e-17 1.86318675e-16] [ 0.00000000e+00 -1.00000000e+00 1.04347303e-16] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.409427981179252,0.35538764231678266,0.7077951116508556,0.09433291202718452 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005449423684447524 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.3573,0.35586258,0.093945166,0.2917511 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14331e-06 -7.14331e-06 -9.02496e-07] (Cartesian), [-2.22143438e-06 -2.22143438e-06 -3.27880502e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.357264283432105,0.355864461388873,0.7082470634442326,0.09394333257232335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.18731703e-16 5.06928975e-17] [ 0.00000000e+00 1.00000000e+00 3.71644077e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.357264283432105,0.355864461388873,0.7082470634442326,0.09394333257232335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0054342192729154686 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.305,0.35639954,0.09345531,0.29117123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08286e-06 -3.08286e-06 -8.29337e-07] (Cartesian), [-1.25664670e-06 -1.25664670e-06 -1.43222812e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.304984585722903,0.3563998528830692,0.9065437933707338,0.7088278730561972 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.17040938e-07 1.00000109e+00 -1.00000009e+00] [ 9.99999479e-01 9.17040938e-07 -1.00000020e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, -1.0], [1.0, 0.0, -1.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.304984585722903,0.3563998528830692,0.9065437933707338,0.7088278730561972 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005415742563163484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.2524,0.3569984,0.092842205,0.29045648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.1262 -2.1262 -0.759044] (Cartesian), [-0.9999827 -0.9999827 -0.99999418] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.252424743743629,0.35700377487865315,0.09284991017182993,0.29046418914817296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.87938454e-16 -7.75783058e-17] [ 0.00000000e+00 -1.00000000e+00 -2.85959508e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=4.252424743743629,0.35700377487865315,0.09284991017182993,0.29046418914817296 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 0.005082538050688376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.3996,0.39539971,0.075725211,0.28623769 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.64693e-06 -2.64693e-06 2.07456e-08] (Cartesian), [-4.05410973e-07 -4.05410973e-07 -8.27219037e-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=6.399586765336342,0.3954005439148148,0.07572480024097687,0.28623727855295544 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.54936994e-17 1.01461318e-16] [ 0.00000000e+00 1.00000000e+00 8.68843338e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.399586765336342,0.3954005439148148,0.07572480024097687,0.28623727855295544 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005081331667913266 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4032,0.39567716,0.075682239,0.28624778 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.96414e-06 -4.96414e-06 -1.77414e-06] (Cartesian), [-1.47550942e-06 -1.47550942e-06 -1.55052450e-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=6.4031751792900184,0.3956773084059221,0.9243167523582506,0.7137512073237808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.88063293e-16 5.09913911e-17] [ 0.00000000e+00 1.00000000e+00 1.12943721e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4031751792900184,0.3956773084059221,0.9243167523582506,0.7137512073237808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005080110448000439 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4068,0.3959543,0.075638818,0.28625824 --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=6.406794259727492,0.3959587764389522,0.9243611817575794,0.7137417587153625 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.26585823e-18 -5.85275240e-17] [ 0.00000000e+00 -1.00000000e+00 -8.12391899e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.406794259727492,0.3959587764389522,0.9243611817575794,0.7137417587153625 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050788738197714385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4104,0.39624672,0.07559494,0.28626909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20519 -3.20519 -1.27005] (Cartesian), [-0.9999935 -0.9999935 -0.99999002] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.410443954100364,0.39624520469485613,0.7137363999655029,0.07560043163221941 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -1.9505421e-17 2.5352026e-17] [ 0.0000000e+00 -1.0000000e+00 1.2158426e-16] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.410443954100364,0.39624520469485613,0.7137363999655029,0.07560043163221941 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005077622285934706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4141,0.39653264,0.075550652,0.28628038 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20705 -3.20705 -1.27169] (Cartesian), [-0.99998708 -0.99998708 -0.99999617] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.414124586028275,0.3965367265540852,0.07555623550035014,0.2862859684074359 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.90797260e-07 9.99999900e-01 -1.00000010e+00] [ 1.00000040e+00 -2.90797260e-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=6.414124586028275,0.3965367265540852,0.07555623550035014,0.2862859684074359 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005076351823093773 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4178,0.39683381,0.075505759,0.28629203 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20889 -3.20889 -1.2734 ] (Cartesian), [-0.9999928 -0.9999928 -0.99999118] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.417836635673175,0.3968337540517451,0.2862973714248732,0.9244995828125051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.85692013e-16 3.16047218e-18] [0.00000000e+00 1.00000000e+00 2.13337264e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.417836635673175,0.3968337540517451,0.2862973714248732,0.9244995828125051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075065496200568 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4216,0.39712844,0.075460434,0.28630415 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.80815e-06 -3.80815e-06 -2.55019e+00] (Cartesian), [-9.99980018e-01 -9.99980018e-01 -1.18604749e-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=6.421580959253177,0.39713623272772636,0.07546669935612801,0.2863104136764363 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.25129111e-16 -2.15448993e-16] [ 0.00000000e+00 -1.00000000e+00 -2.18791403e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.421580959253177,0.39713623272772636,0.07546669935612801,0.2863104136764363 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050737615959573655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4254,0.39743829,0.075414594,0.28631673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.39626e-06 -8.39626e-06 -2.55370e+00] (Cartesian), [-9.99992307e-01 -9.99992307e-01 -2.61347616e-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=6.42535801872286,0.3974444654698196,0.713684959554916,0.07541628761610841 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.25613182e-16 1.20254320e-17] [ 0.00000000e+00 -1.00000000e+00 -1.90116451e-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=6.42535801872286,0.3974444654698196,0.713684959554916,0.07541628761610841 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005072439552897886 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4292,0.39776333,0.075368224,0.2863298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29005e-06 -6.29005e-06 -8.51571e-06] (Cartesian), [-4.30837808e-06 -4.30837808e-06 -1.95672269e-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=6.429168549753405,0.3977586530649847,0.713668109926475,0.07536613612973464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.42878452e-16 8.98248698e-17] [ 0.00000000e+00 -1.00000000e+00 1.91561578e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.429168549753405,0.3977586530649847,0.713668109926475,0.07536613612973464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050710985253070604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.433,0.39807244,0.075321313,0.28634337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2165 -3.2165 -1.28039] (Cartesian), [-0.99998577 -0.99998577 -0.99999798] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.433013006810965,0.39807905018354406,0.7136620521353408,0.07532673050956018 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.94568899e-16 1.68103076e-16] [ 0.00000000e+00 -1.00000000e+00 5.70807739e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.433013006810965,0.39807905018354406,0.7136620521353408,0.07532673050956018 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005069737891242831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4369,0.39840607,0.075273829,0.28635745 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60167e-06 -1.60167e-06 -8.51336e-07] (Cartesian), [-5.80796740e-07 -5.80796740e-07 -4.97653216e-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=6.436891991636,0.3984059043770346,0.7136421868842279,0.07527346976468485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.08066745e-17 3.41226946e-19] [ 0.00000000e+00 1.00000000e+00 -5.70370349e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.436891991636,0.3984059043770346,0.7136421868842279,0.07527346976468485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005068357005825854 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4408,0.39873929,0.075225763,0.28637209 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2204 -3.2204 -1.2841] (Cartesian), [-0.99999881 -0.99999881 -0.99999903] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4408062527208525,0.39873946379565056,0.713628632645368,0.07522648399063137 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.83542047e-07 -9.99998940e-01 9.99999962e-01] [-1.00000062e+00 9.83542047e-07 9.99999817e-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=6.4408062527208525,0.39873946379565056,0.713628632645368,0.07522648399063137 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005066955132970964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4448,0.39908143,0.075177093,0.2863873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.68136e-06 -8.68136e-06 -5.30370e-06] (Cartesian), [-3.40915536e-06 -3.40915536e-06 -2.69408468e-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=6.44475659318922,0.39908000315771436,0.7136106700187462,0.07517505835220128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.33843976e-16 1.11473507e-16] [ 0.00000000e+00 1.00000000e+00 1.37386392e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.44475659318922,0.39908000315771436,0.7136106700187462,0.07517505835220128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005065531508855931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4487,0.39942934,0.075127797,0.28640311 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22434 -3.22434 -1.2879 ] (Cartesian), [-0.99999359 -0.99999359 -0.99999014] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.448743574011304,0.39942782513750225,0.07513321940248681,0.28640852826653496 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.03098594e-17 -4.37430458e-17] [ 0.00000000e+00 -1.00000000e+00 -1.71197594e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.448743574011304,0.39942782513750225,0.07513321940248681,0.28640852826653496 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050640851082407136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4528,0.39977994,0.075077844,0.28641954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.43134e-06 -6.43134e-06 1.69106e-06] (Cartesian), [-3.41155590e-07 -3.41155590e-07 -1.99335856e-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=6.452767843299512,0.3997832425952668,0.07507706621924311,0.2864187614708409 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.15326047e-07 -9.99999150e-01 9.99999833e-01] [-1.00000003e+00 5.15326046e-07 9.99999757e-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=6.452767843299512,0.3997832425952668,0.07507706621924311,0.2864187614708409 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005062615071905845 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4568,0.40015178,0.075027223,0.28643663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22839 -3.22839 1.29185] (Cartesian), [ 8.03467351e-06 8.03467351e-06 -9.99992227e-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=6.456830190867416,0.4001465873039659,0.28644189482032323,0.9249780462203847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.38466857e-16 3.10024817e-17] [ 0.00000000e+00 -1.00000000e+00 -8.16985242e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.456830190867416,0.4001465873039659,0.28644189482032323,0.9249780462203847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050611205405904185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4609,0.40051696,0.074975894,0.28645441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23044 -3.23044 -1.29385] (Cartesian), [-0.99999202 -0.99999202 -0.99999205] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.460931378341858,0.40051821564460205,0.07498120326845066,0.2864597154847821 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.22205246e-17 -8.65409733e-17] [ 0.00000000e+00 -1.00000000e+00 3.97065703e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.460931378341858,0.40051821564460205,0.07498120326845066,0.2864597154847821 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050596005662620035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4651,0.40089094,0.074923839,0.28647291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54169e-06 -5.54169e-06 -2.59179e+00] (Cartesian), [-9.99982437e-01 -9.99982437e-01 -1.71434742e-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=6.465072291560899,0.40089849361320057,0.7135323699453522,0.07492912179528544 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.25244643e-17 -9.76082859e-17] [ 0.00000000e+00 1.00000000e+00 -1.83235994e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.465072291560899,0.40089849361320057,0.7135323699453522,0.07492912179528544 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050580538667654076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4693,0.40127989,0.074871024,0.28649218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.27621e-06 -9.27621e-06 -2.59599e+00] (Cartesian), [-9.99984962e-01 -9.99984962e-01 -2.86778369e-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=6.469253618939691,0.40128783248526323,0.9251330329861108,0.7135118813024868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.85052831e-17 1.75676840e-16] [ 0.00000000e+00 -1.00000000e+00 1.28431644e-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=6.469253618939691,0.40128783248526323,0.9251330329861108,0.7135118813024868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005056479307194953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4735,0.40168379,0.074817411,0.28651224 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.79179e-06 -4.79179e-06 1.81172e-06] (Cartesian), [-4.34864449e-08 -4.34864449e-08 -1.48043801e-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=6.473476041036875,0.40168667600807595,0.713487253378084,0.0748169030101502 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.90556151e-17 -1.35554494e-16] [ 0.00000000e+00 1.00000000e+00 -2.39483305e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.473476041036875,0.40168667600807595,0.713487253378084,0.0748169030101502 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00505487621588303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4777,0.4021026,0.074763001,0.28653316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23884 -3.23884 1.30234] (Cartesian), [ 6.60425207e-06 6.60425207e-06 -9.99990637e-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=6.477740652407327,0.4020954409921028,0.7134721644486254,0.07476832338053718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.54078953e-17 1.50188709e-19] [ 0.00000000e+00 1.00000000e+00 4.76059177e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.477740652407327,0.4020954409921028,0.7134721644486254,0.07476832338053718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00505324249952538 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.482,0.40251466,0.074707716,0.28655495 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24099 -3.24099 -1.30455] (Cartesian), [-0.99999101 -0.99999101 -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=6.4820481639199405,0.40251466861910223,0.7134515469607184,0.07471421786508214 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.65982860e-17 -1.45927188e-16] [ 0.00000000e+00 1.00000000e+00 1.25085735e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4820481639199405,0.40251466861910223,0.7134515469607184,0.07471421786508214 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005051576764399091 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4864,0.40295079,0.074651501,0.28657769 --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=6.486399440374684,0.40294493902431755,0.9253484989763664,0.7134223051537867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.43286792e-07 -1.00000043e+00 1.00000004e+00] [-9.99999849e-01 -3.43286792e-07 1.00000010e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 1.0], [-1.0, 0.0, 1.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.486399440374684,0.40294493902431755,0.9253484989763664,0.7134223051537867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005049877781391709 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4908,0.40338633,0.074594347,0.28660142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.98227e-07 -8.98227e-07 1.59706e-07] (Cartesian), [-7.73886847e-08 -7.73886847e-08 -2.76769465e-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=6.490795508866958,0.403386732137763,0.9254055351253879,0.7133984653971868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.09159260e-18 1.16655009e-16] [ 0.00000000e+00 -1.00000000e+00 3.85914406e-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=6.490795508866958,0.403386732137763,0.9254055351253879,0.7133984653971868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005048143833027838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4952,0.40383668,0.074536206,0.28662619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24759 -3.24759 -1.31149] (Cartesian), [-0.99998393 -0.99998393 -0.99999121] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.495237095952377,0.40384072714762015,0.2866344759045377,0.9254720824774145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.56296949e-17 -8.11805175e-18] [ 0.00000000e+00 -1.00000000e+00 -1.01967136e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.495237095952377,0.40384072714762015,0.2866344759045377,0.9254720824774145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005046373195185891 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.4997,0.40431097,0.074477025,0.28665207 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24984 -3.24984 1.31395] (Cartesian), [ 5.71738159e-06 5.71738159e-06 -9.99993033e-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=6.499725285874216,0.4043075890997838,0.9255272032972381,0.7133521564681664 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.28008638e-16 -4.81264050e-17] [ 0.00000000e+00 -1.00000000e+00 -1.22566837e-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=6.499725285874216,0.4043075890997838,0.9255272032972381,0.7133521564681664 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005044563969836537 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5043,0.40477838,0.074416743,0.28667913 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.76188e-06 -7.76188e-06 -2.63279e+00] (Cartesian), [-9.99979544e-01 -9.99979544e-01 -2.38670612e-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=6.504261190607424,0.4047880186131568,0.07442276655286272,0.28668515554902285 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.58168541e-07 9.99999469e-01 -1.00000011e+00] [ 1.00000076e+00 -7.58168541e-07 -9.99999999e-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=6.504261190607424,0.4047880186131568,0.07442276655286272,0.28668515554902285 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00504271392831565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5088,0.40528208,0.074355302,0.28670744 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25439 -3.25439 -1.31895] (Cartesian), [-0.99999054 -0.99999054 -0.99998995] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.508845430281145,0.4052828423964952,0.9256512011723537,0.7132990608986491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.58599094e-16 1.26010701e-16] [ 0.00000000e+00 1.00000000e+00 1.48758891e-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=6.508845430281145,0.4052828423964952,0.9256512011723537,0.7132990608986491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005040820935411244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5135,0.40578798,0.074292636,0.28673708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.13027e-06 -4.13027e-06 -2.64310e+00] (Cartesian), [-9.99991702e-01 -9.99991702e-01 -1.26822234e-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=6.513479348664566,0.4057928899840717,0.07429497959440032,0.28673942390946716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.54672851e-16 -9.87763762e-17] [ 0.00000000e+00 1.00000000e+00 -1.30811769e-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=6.513479348664566,0.4057928899840717,0.07429497959440032,0.28673942390946716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005038882719202686 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5182,0.40632383,0.074228675,0.28676814 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.19751e-06 -7.19751e-06 -9.10014e-06] (Cartesian), [-4.54024254e-06 -4.54024254e-06 -2.20844704e-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=6.518164012469618,0.4063190927568172,0.28676589422695364,0.9257690759293422 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.36055694e-17 3.86348855e-17] [ 0.00000000e+00 1.00000000e+00 3.49813384e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.518164012469618,0.4063190927568172,0.28676589422695364,0.9257690759293422 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00503689632077676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5229,0.40685891,0.074163345,0.28680072 --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=6.522900167131983,0.4068625130339199,0.07416334546923439,0.2868007171710585 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.96879718e-16 -5.19748809e-17] [ 0.00000000e+00 1.00000000e+00 6.80868117e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.522900167131983,0.4068625130339199,0.07416334546923439,0.2868007171710585 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050348588878270486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5277,0.40741762,0.074096553,0.28683491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19226e-06 -2.19226e-06 -2.65949e+00] (Cartesian), [-9.99981991e-01 -9.99981991e-01 -6.71680280e-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=6.527689038711047,0.4074242465792011,0.28684068430219045,0.925909226245512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.29875663e-17 2.81797364e-17] [0.00000000e+00 1.00000000e+00 1.96341668e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.527689038711047,0.4074242465792011,0.28684068430219045,0.925909226245512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005032767375499729 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5325,0.40800612,0.074028206,0.28687083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26624 -3.26624 -1.33265] (Cartesian), [-0.99999434 -0.99999434 -0.99999208] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.532531737368647,0.4080055280894689,0.9259763209836741,0.7131336950545781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.75122561e-17 8.38448011e-18] [ 0.00000000e+00 1.00000000e+00 -8.80170264e-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=6.532531737368647,0.4080055280894689,0.9259763209836741,0.7131336950545781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050306183854357265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5374,0.40860281,0.073958195,0.28690863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26869 -3.26869 -1.33559] (Cartesian), [-0.99998423 -0.99998423 -0.99999242] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.537429521347584,0.4086076965444554,0.07396597728521756,0.2869164075969468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.51447918e-16 1.04051584e-17] [ 0.00000000e+00 -1.00000000e+00 -1.18540738e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.537429521347584,0.4086076965444554,0.07396597728521756,0.2869164075969468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005028407612633125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5424,0.4092382,0.073886418,0.28694841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37590e-06 -3.37590e-06 -9.08297e-06] (Cartesian), [-3.90852128e-06 -3.90852128e-06 -1.03200927e-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=6.542383120513622,0.4092323142060643,0.7130499392978122,0.07388477157647144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.44618732e-16 9.03858943e-17] [ 0.00000000e+00 -1.00000000e+00 -1.53192131e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.542383120513622,0.4092323142060643,0.7130499392978122,0.07388477157647144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005026130947066832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5474,0.40988789,0.073812761,0.28699035 --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=6.54739390993781,0.4098810089247421,0.07381276098860033,0.28699034829856696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.71937440e-16 2.34582688e-16] [ 0.00000000e+00 -1.00000000e+00 7.11267751e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.54739390993781,0.4098810089247421,0.07381276098860033,0.28699034829856696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005023784205420181 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5525,0.41056085,0.07373697,0.28703468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.52901e-06 -7.52901e-06 -9.85383e-06] (Cartesian), [-4.81196384e-06 -4.81196384e-06 -2.29807043e-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=6.5524623549714756,0.41055568956379285,0.28703230883675823,0.9262606602759142 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.72322199e-17 2.43099599e-17] [ 0.00000000e+00 -1.00000000e+00 6.73261574e-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=6.5524623549714756,0.41055568956379285,0.28703230883675823,0.9262606602759142 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005021361957211871 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5576,0.41126327,0.073658887,0.28708159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13824e-06 -2.13824e-06 -7.23139e-06] (Cartesian), [-3.00747818e-06 -3.00747818e-06 -6.52142090e-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=6.557589308781545,0.41125842674630314,0.7129171903866275,0.0736576668003106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.56373759e-16 -2.07822142e-17] [ 0.00000000e+00 -1.00000000e+00 -1.58277110e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.557589308781545,0.41125842674630314,0.7129171903866275,0.0736576668003106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005018858738357814 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5628,0.41198879,0.073578232,0.28713136 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.00054e-06 -5.00054e-06 1.61125e-06] (Cartesian), [-1.66036345e-07 -1.66036345e-07 -1.52391024e-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=6.562774997295868,0.41199158715588824,0.9264212045905423,0.7128680747377392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.24003014e-16 3.18548087e-17] [ 0.00000000e+00 -1.00000000e+00 5.39784027e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.562774997295868,0.41199158715588824,0.9264212045905423,0.7128680747377392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005016268365694341 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.568,0.41275883,0.073494735,0.28718429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.284 -3.284 -1.3555] (Cartesian), [-0.99999816 -0.99999816 -0.99999693] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.568020192332064,0.41275781386230687,0.9265069039498346,0.7128173471744348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.26180577e-16 1.91042030e-16] [ 0.00000000e+00 1.00000000e+00 8.89610698e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.568020192332064,0.41275781386230687,0.9265069039498346,0.7128173471744348 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050135831430906585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5733,0.41356701,0.073408174,0.28724065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.28664 -3.28664 1.35924] (Cartesian), [ 6.19487795e-06 6.19487794e-06 -9.99993029e-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=6.573325821063961,0.41356009768014346,0.07341256212275156,0.28724503719005035 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.89410228e-07 -1.00000064e+00 9.99999926e-01] [-9.99999312e-01 -7.89410228e-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=6.573325821063961,0.41356009768014346,0.07341256212275156,0.28724503719005035 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005010794486654833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5787,0.41439798,0.073318229,0.28730077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.5178e-06 -1.5178e-06 -2.7262e+00] (Cartesian), [-9.99991994e-01 -9.99991994e-01 -4.61429082e-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=6.578692410996295,0.414401872734353,0.2873032870491239,0.9266842859636626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.30431755e-17 -3.71033745e-17] [ 0.00000000e+00 -1.00000000e+00 -1.11941398e-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=6.578692410996295,0.414401872734353,0.2873032870491239,0.9266842859636626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00500789287829241 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5841,0.41528835,0.073224499,0.28736508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.29205 -3.29205 -1.36715] (Cartesian), [-0.99999833 -0.99999833 -0.99999684] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.584120838694505,0.41528710118639345,0.07322610901545289,0.2873666951863372 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.40217809e-17 -8.94238255e-17] [ 0.00000000e+00 -1.00000000e+00 1.22606324e-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=6.584120838694505,0.41528710118639345,0.07322610901545289,0.2873666951863372 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005004867192065248 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5896,0.41621646,0.073126655,0.28743401 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2948 -3.2948 -1.37134] (Cartesian), [-0.9999901 -0.9999901 -0.99999831] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.58961112392906,0.416220263722137,0.07313051825227689,0.2874378682876133 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.02588431e-17 -1.70167167e-16] [ 0.00000000e+00 1.00000000e+00 -1.16032169e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.58961112392906,0.416220263722137,0.07313051825227689,0.2874378682876133 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005001704313363492 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.5952,0.41719736,0.073024169,0.28750808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.37228e-06 -7.37228e-06 -2.75149e+00] (Cartesian), [-9.99980628e-01 -9.99980628e-01 -2.23566267e-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=6.595163138606934,0.4172067195305069,0.7124976309525067,0.07302988132315336 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.58561152e-17 1.39651730e-16] [ 0.00000000e+00 -1.00000000e+00 1.48594466e-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=6.595163138606934,0.4172067195305069,0.7124976309525067,0.07302988132315336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049983893916428065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6008,0.41825233,0.072916479,0.28758795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.62173e-06 -4.62173e-06 -1.47844e-06] (Cartesian), [-1.23569259e-06 -1.23569259e-06 -1.40035940e-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=6.600776891340973,0.41825267436348107,0.07291560042090038,0.2875870688551738 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.82109311e-17 -9.28474732e-17] [ 0.00000000e+00 1.00000000e+00 -1.02175827e-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=6.600776891340973,0.41825267436348107,0.07291560042090038,0.2875870688551738 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004994904748579764 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6065,0.41935972,0.072802914,0.28767435 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.77429e-06 -9.77429e-06 3.49153e-06] (Cartesian), [-2.19262170e-07 -2.19262170e-07 -2.95901379e-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=6.606451128526578,0.41936546474588426,0.07280185454432817,0.2876732861264646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.94488817e-16 1.96999052e-17] [0.00000000e+00 1.00000000e+00 3.67382116e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.606451128526578,0.41936546474588426,0.07280185454432817,0.2876732861264646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049912275391658725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6122,0.42055594,0.072682482,0.2877682 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.97536e-06 -2.97536e-06 -3.45507e-06] (Cartesian), [-1.69246247e-06 -1.69246247e-06 -8.99962704e-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=6.612185123213904,0.42055427355390695,0.9273166535312191,0.7122309383403447 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.87032501e-16 1.15854388e-16] [ 0.00000000e+00 -1.00000000e+00 -8.56319768e-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=6.612185123213904,0.42055427355390695,0.9273166535312191,0.7122309383403447 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004987333662116946 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.618,0.42183439,0.072554291,0.28787061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.86065e-06 -4.86066e-06 -8.34270e-06] (Cartesian), [-3.72290209e-06 -3.72290058e-06 -1.46892501e-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=6.617975696724867,0.4218296360452949,0.9274439787878795,0.7121276587202408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.89391110e-16 -1.11837857e-16] [ 0.00000000e+00 1.00000000e+00 5.98143304e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.617975696724867,0.4218296360452949,0.9274439787878795,0.7121276587202408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004983190426915706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6238,0.42320118,0.072417003,0.28798295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.3119 -3.3119 -1.40159] (Cartesian), [-0.99998893 -0.99998893 -0.99999711] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623819139772623,0.4232050910630305,0.07242165744859917,0.2879876051217818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.47398686e-17 -2.28387026e-17] [ 0.00000000e+00 1.00000000e+00 2.69834112e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.623819139772623,0.4232050910630305,0.07242165744859917,0.2879876051217818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004978759212893819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6297,0.42469493,0.072268937,0.28810697 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31485 -3.31485 -1.4078 ] (Cartesian), [-0.99999581 -0.99999581 -0.99999849] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.629710030706766,0.42469720636848296,0.7118949342950693,0.0722708379709367 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.19739063e-16 2.79659150e-17] [ 0.00000000e+00 -1.00000000e+00 2.16281864e-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=6.629710030706766,0.42469720636848296,0.7118949342950693,0.0722708379709367 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004973988448428627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6356,0.42633673,0.07210788,0.28824491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31779 -3.31779 1.41449] (Cartesian), [ 8.41894136e-06 8.41894136e-06 -9.99990916e-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=6.635640275669721,0.42632782158242327,0.7117609203431241,0.07211371401920341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.62093553e-17 1.23726902e-16] [ 0.00000000e+00 -1.00000000e+00 -7.63703183e-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=6.635640275669721,0.42632782158242327,0.7117609203431241,0.07211371401920341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049688208263262805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6416,0.42811973,0.071931385,0.28839888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.3208 -3.3208 -1.4217] (Cartesian), [-0.99999773 -0.99999773 -0.99999788] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.641614097005093,0.42811985570498506,0.9280700787396595,0.7116025793538674 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.14261215e-16 -2.25596930e-16] [ 0.00000000e+00 1.00000000e+00 1.24110557e-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=6.641614097005093,0.42811985570498506,0.9280700787396595,0.7116025793538674 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004963214143300002 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6477,0.4300886,0.071738152,0.28856779 --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=6.6477063105822465,0.43008074427192805,0.071738152196463,0.2885677873671375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.61410042e-16 8.99554057e-17] [ 0.00000000e+00 -1.00000000e+00 8.87181953e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6477063105822465,0.43008074427192805,0.071738152196463,0.2885677873671375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004957140407884817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.654,0.43220619,0.071527906,0.28874816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32699 -3.32699 -1.43795] (Cartesian), [-0.99999312 -0.99999312 -0.99999101] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.654039789175114,0.4322056671659835,0.7112571244708916,0.07153319313194051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.11735350e-16 1.40657917e-16] [ 0.00000000e+00 -1.00000000e+00 4.26226788e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.654039789175114,0.4322056671659835,0.7112571244708916,0.07153319313194051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004950567305783459 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6608,0.43448234,0.071301092,0.2889357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30606e-06 -6.30606e-06 -2.89399e+00] (Cartesian), [-9.99988617e-01 -9.99988617e-01 -1.89349323e-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=6.6607684697050225,0.4344882570352764,0.9287020714082003,0.711067458462932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.71139092e-07 9.99999740e-01 -1.00000011e+00] [ 1.00000052e+00 -4.71139092e-07 -1.00000002e+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=6.6607684697050225,0.4344882570352764,0.9287020714082003,0.711067458462932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004943444940588348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6681,0.43691606,0.071057901,0.2891256 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.74200e-06 -8.74200e-06 -2.91339e+00] (Cartesian), [-9.99985203e-01 -9.99985203e-01 -2.62205345e-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=6.668056289991956,0.43692446526650025,0.928946156729499,0.7108784595489503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.56679077e-07 -9.99999481e-01 1.00000002e+00] [-1.00000040e+00 5.56679077e-07 9.99999922e-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=6.668056289991956,0.43692446526650025,0.928946156729499,0.7108784595489503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004935693091979029 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6761,0.43952307,0.070798352,0.28931339 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43161e-06 -3.43161e-06 -5.73336e-06] (Cartesian), [-2.46794524e-06 -2.46794524e-06 -1.02803098e-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=6.676082841934519,0.4395199056562922,0.7106854398660768,0.07079718675212443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.16707553e-16 -1.85436192e-17] [ 0.00000000e+00 -1.00000000e+00 -5.40512313e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.676082841934519,0.4395199056562922,0.7106854398660768,0.07079718675212443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004927175114184989 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.685,0.44230366,0.070521494,0.28949537 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34249 -3.34249 1.4784 ] (Cartesian), [ 7.90628934e-06 7.90628933e-06 -9.99991031e-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=6.685039956476822,0.442297994262865,0.07052711898128111,0.2895009988521178 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.24344787e-16 -1.44593672e-16] [ 0.00000000e+00 -1.00000000e+00 -1.39530853e-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=6.685039956476822,0.442297994262865,0.07052711898128111,0.2895009988521178 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004917664026943789 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.6952,0.4453041,0.070225808,0.28966808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.05714e-06 -6.05714e-06 -2.98140e+00] (Cartesian), [-9.99995928e-01 -9.99995928e-01 -1.80940596e-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=6.695169714300683,0.44530832885374866,0.0702265624302602,0.2896688299350987 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.85827863e-16 1.55029756e-16] [ 0.00000000e+00 -1.00000000e+00 1.05141876e-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=6.695169714300683,0.44530832885374866,0.0702265624302602,0.2896688299350987 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00490676388072903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7068,0.44864913,0.069907309,0.28982832 --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=6.706797668547054,0.44864769166939306,0.06990730924126437,0.28982831510577944 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.21797736e-16 1.07758860e-16] [0.00000000e+00 1.00000000e+00 1.10350023e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.706797668547054,0.44864769166939306,0.06990730924126437,0.28982831510577944 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004893721891887433 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7205,0.45251097,0.069558952,0.28997112 --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=6.720492736812768,0.4525053909190441,0.7100288814083922,0.06955895222346475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.28866256e-16 -7.61943327e-17] [ 0.00000000e+00 -1.00000000e+00 -7.28710179e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.720492736812768,0.4525053909190441,0.7100288814083922,0.06955895222346475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00487680467911758 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7375,0.45732096,0.069165842,0.29008653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.14228e-06 -2.14228e-06 -3.08119e+00] (Cartesian), [-9.99986370e-01 -9.99986370e-01 -6.35928284e-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=6.737489288600936,0.4573265861920103,0.7099178001048442,0.06917017360154287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.43915791e-16 -7.65228469e-17] [ 0.00000000e+00 1.00000000e+00 8.50318621e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.737489288600936,0.4573265861920103,0.7099178001048442,0.06917017360154287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00484924004489964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.7624,0.46486455,0.068676107,0.29013512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.38119 -3.38119 -1.5718 ] (Cartesian), [-0.99999643 -0.99999643 -0.99999153] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.762437276266763,0.46486136887961893,0.7098688931313036,0.06868012141853219 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.17176735e-17 -1.98281847e-16] [ 0.00000000e+00 1.00000000e+00 9.11771683e-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=6.762437276266763,0.46486136887961893,0.7098688931313036,0.06868012141853219 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004757788312390363 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.8896,0.48412099,0.06315015,0.28971228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.24682e-06 -9.24682e-06 -3.30032e-06] (Cartesian), [-2.33163821e-06 -2.33163821e-06 -2.68430157e-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=6.889553765881825,0.4841218436578504,0.7102860450245921,0.06314847844068527 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.77090629e-16 -1.69897566e-17] [ 0.00000000e+00 -1.00000000e+00 1.13253968e-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=6.889553765881825,0.4841218436578504,0.7102860450245921,0.06314847844068527 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004678175136560244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.9274,0.4947022,0.062774805,0.28687372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43974e-06 -1.43974e-06 -2.71402e-06] (Cartesian), [-9.99788156e-07 -9.99788156e-07 -4.15665761e-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=6.927392801305826,0.49470075517516365,0.7131258126922545,0.06277433331778681 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.67908136e-19 -1.79949379e-17] [ 0.00000000e+00 1.00000000e+00 1.82200021e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_tI10_87_a_h that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_tI10_87_a_h --params=6.927392801305826,0.49470075517516365,0.7131258126922545,0.06277433331778681 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