INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.22721444366173,0.5899195026154012,0.41013272636875264,0.18220241173279123,0.15643563123900095,0.8720172126779625,0.11225291582266728,0.5454246381412384,0.40950708378267153 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 1.126254973959906e-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=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.22721444366173,0.5899195026154012,0.41013272636875264,0.18220241173279123,0.15643563123900095,0.8720172126779625,0.11225291582266728,0.5454246381412384,0.40950708378267153 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003513626390407666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2226,0.58976479,0.91017015,0.81778668,0.15642067,0.5453988,0.90935428,0.12796437,0.1124082 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88491e-05 -1.21418e-06 -2.57149e-06] (Cartesian), [-2.20711031e-06 -2.37761860e-06 -5.30270297e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.222558134787025,0.5897671596537218,0.41016962076587804,0.18221340200723984,0.15642014383853198,0.4546012856840727,0.9093537477462819,0.8720357192777843,0.11240767355949188 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.34051451e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.222558134787025,0.5897671596537218,0.41016962076587804,0.18221340200723984,0.15642014383853198,0.4546012856840727,0.9093537477462819,0.8720357192777843,0.11240767355949188 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003513700530800561 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.222,0.58974702,0.91017477,0.18221466,0.65641885,0.45460433,0.40933568,0.87203787,0.61242708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17412e-06 -2.45475e-07 -2.42445e+00] (Cartesian), [-4.90440226e-07 -5.24914860e-07 -4.99999182e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.221990627631168,0.5897486578236731,0.9101755928264166,0.18221467836097008,0.6564196669159856,0.4546043503490388,0.4093365019962607,0.8720378880971503,0.6124279013162854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.221990627631168,0.5897486578236731,0.9101755928264166,0.18221467836097008,0.6564196669159856,0.4546043503490388,0.4093365019962607,0.8720378880971503,0.6124279013162854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035137837442441727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2214,0.58972924,0.91017988,0.18221616,0.65641682,0.45460786,0.40931487,0.87204039,0.61244822 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03430e-05 -1.20813e-06 -2.42422e+00] (Cartesian), [-2.38956806e-06 -2.55925158e-06 -5.00008018e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.221354373805251,0.5897279240265838,0.9101718614311416,0.18221624939542225,0.6564088064352374,0.45460794622923173,0.40930685451207793,0.8720404743508487,0.6124401967960433 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+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, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.221354373805251,0.5897279240265838,0.9101718614311416,0.18221624939542225,0.6564088064352374,0.45460794622923173,0.40930685451207793,0.8720404743508487,0.6124401967960433 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035138769218789443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2206,0.58971365,0.9101856,0.81778214,0.15641456,0.54538818,0.90929156,0.12795679,0.11247189 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.22058e+00 -1.07749e-06 -2.42392e+00] (Cartesian), [-0.99999249 -0.99999265 -0.50000921] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.220641082582237,0.589704702872965,0.9101763917097401,0.8177822205043664,0.15640535254101806,0.5453882604691488,0.9092823472327942,0.1279568620226668,0.11246267684988265 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.220641082582237,0.589704702872965,0.9101763917097401,0.8177822205043664,0.15640535254101806,0.5453882604691488,0.9092823472327942,0.1279568620226668,0.11246267684988265 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035139813760147343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2198,0.58968588,0.41019201,0.18221975,0.15641203,0.45461625,0.90926542,0.12795361,0.61249842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21978e+00 -1.19673e-06 -2.42357e+00] (Cartesian), [-0.99999241 -0.99999258 -0.50000771] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.21984165802163,0.5896786701193862,0.9101843033616743,0.817780331644369,0.15640432497635182,0.5453838366279199,0.9092577125918371,0.8720464725046482,0.6124907144382243 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.26554461e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.21984165802163,0.5896786701193862,0.9101843033616743,0.817780331644369,0.15640432497635182,0.5453838366279199,0.9092577125918371,0.8720464725046482,0.6124907144382243 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003514098009927983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2189,0.58965312,0.41019918,0.18222189,0.15640921,0.45462121,0.9092362,0.12795007,0.61252807 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21888e+00 -1.26664e-06 -2.42315e+00] (Cartesian), [-0.99999193 -0.99999211 -0.50000022] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.218945562959039,0.5896495843314516,0.9101989547144536,0.8177781993131061,0.15640898854188556,0.5453788815138638,0.9092359771707064,0.8720500225117331,0.6125278444074529 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -1.7599312e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.218945562959039,0.5896495843314516,0.9101989547144536,0.8177781993131061,0.15640898854188556,0.5453788815138638,0.9092359771707064,0.8720500225117331,0.6125278444074529 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003514228453376738 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2179,0.58961535,0.91020723,0.18222431,0.65640609,0.45462676,0.40920347,0.87205393,0.61256123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21788e+00 -1.18981e-06 -4.84538e+00] (Cartesian), [-0.99999241 -0.99999258 -0.99998804] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.217941699512444,0.589616979884795,0.4102191904143857,0.8177757717562101,0.6564180536527489,0.5453733219673381,0.409215436415316,0.1279461498648255,0.612573195930302 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.217941699512444,0.589616979884795,0.4102191904143857,0.8177757717562101,0.6564180536527489,0.5453733219673381,0.409215436415316,0.1279461498648255,0.612573195930302 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035143746532574657 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2168,0.58958475,0.41021619,0.18222699,0.15640254,0.45463299,0.90916684,0.12794162,0.61259842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21679e+00 -5.13879e-07 -2.42226e+00] (Cartesian), [-0.9999967 -0.99999677 -0.50000459] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.216816817220991,0.5895805718097342,0.9102116056138292,0.8177730429792199,0.15639795678214607,0.5453670457659116,0.9091622568642617,0.8720584163568726,0.6125938343817519 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.04866145e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.216816817220991,0.5895805718097342,0.9102116056138292,0.8177730429792199,0.15639795678214607,0.5453670457659116,0.9091622568642617,0.8720584163568726,0.6125938343817519 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035145380398355556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2156,0.58953698,0.91022616,0.18223001,0.65639859,0.45463996,0.40912586,0.8720634,0.61264004 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.06055e-05 -6.76479e-07 -7.48187e-07] (Cartesian), [-2.46056781e-06 -2.55564727e-06 -1.54475626e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.215556813733805,0.5895398831554496,0.4102260101847779,0.8177700367052753,0.656398431144023,0.5453600915037011,0.40912570172938123,0.12793664879653202,0.6126398884468425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 1.0079866e-16 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.215556813733805,0.5895398831554496,0.4102260101847779,0.8177700367052753,0.656398431144023,0.5453600915037011,0.40912570172938123,0.12793664879653202,0.6126398884468425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035147203481174206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2141,0.58949855,0.41023748,0.18223345,0.15639426,0.45464775,0.90908005,0.12793101,0.6126864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21408e+00 -1.26482e-06 -2.42110e+00] (Cartesian), [-0.99999179 -0.99999197 -0.50000079] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.214146672939432,0.5894942641155181,0.9102366877424148,0.8177666415757974,0.1563934708910053,0.5453523383369286,0.9090792639048495,0.8720690830188628,0.6126856085677788 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.95303796e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.214146672939432,0.5894942641155181,0.9102366877424148,0.8177666415757974,0.1563934708910053,0.5453523383369286,0.9090792639048495,0.8720690830188628,0.6126856085677788 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003514924008567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2126,0.58943575,0.41025009,0.1822373,0.15638938,0.45465648,0.90902882,0.12792468,0.61273831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46025e-05 -9.31459e-07 -4.84078e+00] (Cartesian), [-1.71258524e-06 -1.84354991e-06 -9.99986804e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.212567527146895,0.5894434185039878,0.4102632895915381,0.18223736373389252,0.1564025723333362,0.45465654588352644,0.909042018865317,0.12792474807428364,0.6127515039438878 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.01771091e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.212567527146895,0.5894434185039878,0.4102632895915381,0.18223736373389252,0.1564025723333362,0.45465654588352644,0.909042018865317,0.12792474807428364,0.6127515039438878 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003515151356663327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2108,0.58938228,0.4102641,0.18224163,0.15638402,0.45466622,0.90897164,0.12791767,0.61279619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21080e+00 2.48469e-10 -2.41963e+00] (Cartesian), [-0.99999986 -0.99999986 -0.49999219] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.210801174620034,0.5893865234920646,0.91027190679642,0.8177583723061989,0.15639182386557082,0.545333781357123,0.9089794423074908,0.8720823264190521,0.6128039938428236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.30122575e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.210801174620034,0.5893865234920646,0.91027190679642,0.8177583723061989,0.15639182386557082,0.545333781357123,0.9089794423074908,0.8720823264190521,0.6128039938428236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003515404975258887 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2088,0.58933096,0.91027973,0.18224649,0.65637802,0.45467711,0.40890776,0.87209021,0.61286086 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.20879e+00 -6.77851e-07 -2.42604e-05] (Cartesian), [-9.99995701e-01 -9.99995796e-01 -5.01491403e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.20882490112175,0.5893231108608123,0.41027471385893,0.8177535589091732,0.6563730008704027,0.5453229408257997,0.40890274115257785,0.12790984257559282,0.6128558432778628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.31159889e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.20882490112175,0.5893231108608123,0.41027471385893,0.8177535589091732,0.6563730008704027,0.5453229408257997,0.40890274115257785,0.12790984257559282,0.6128558432778628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003515687579953734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2066,0.58925743,0.4102972,0.81774803,0.65637138,0.54531073,0.40883648,0.12790096,0.61293295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.20659e+00 -4.47616e-07 -1.58339e-05] (Cartesian), [-9.99996899e-01 -9.99996962e-01 -3.27433028e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.206615190966657,0.5892523785670901,0.4102939253285496,0.8177480598502304,0.6563681018849667,0.545310757720691,0.40883320713557403,0.12790099494368537,0.61292967440294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+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, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.206615190966657,0.5892523785670901,0.4102939253285496,0.8177480598502304,0.6563681018849667,0.545310757720691,0.40883320713557403,0.12790099494368537,0.61292967440294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035160021459401595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2041,0.58918102,0.91031665,0.18225815,0.65636401,0.45470286,0.40875701,0.87210893,0.61301331 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.20408e+00 1.31051e-06 -2.41687e+00] (Cartesian), [-0.9999921 -0.99999192 -0.50000771] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.204145542502129,0.5891735416213334,0.910308940992369,0.18225806090723431,0.6563562982808171,0.45470277007584037,0.40874930042892244,0.872108833562577,0.6130056009519695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 2.1212517e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.204145542502129,0.5891735416213334,0.910308940992369,0.18225806090723431,0.6563562982808171,0.45470277007584037,0.40874930042892244,0.872108833562577,0.6130056009519695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035163522205113778 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2014,0.58908235,0.91033836,0.18226511,0.65635588,0.45471801,0.40866845,0.87211999,0.61310276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.90438e-06 -3.45949e-07 -2.41564e+00] (Cartesian), [-6.95570936e-07 -7.44278248e-07 -4.99995839e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.201386737053662,0.5890857683802933,0.9103425207564162,0.18226513608889566,0.6563600422179325,0.4547180371904376,0.40867260845054876,0.8721200131827084,0.6131069192426228 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.27431507e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.201386737053662,0.5890857683802933,0.9103425207564162,0.18226513608889566,0.6563600422179325,0.4547180371904376,0.40867260845054876,0.8721200131827084,0.6131069192426228 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003516741290853811 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1983,0.58898796,0.91036254,0.18227295,0.65634692,0.4547349,0.40856985,0.87213236,0.61320226 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19830e+00 -2.38968e-07 -4.82870e+00] (Cartesian), [-0.99999918 -0.99999921 -0.99999892] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.198306624369307,0.5889881236651626,0.41036362653418545,0.8177270630385438,0.6563480015127645,0.5452651150566886,0.40857093067571926,0.12786765189082863,0.6132033463735789 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.198306624369307,0.5889881236651626,0.41036362653418545,0.8177270630385438,0.6563480015127645,0.5452651150566886,0.40857093067571926,0.12786765189082863,0.6132033463735789 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035171734631161086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1949,0.58887845,0.91038951,0.81771822,0.15633709,0.5452463,0.90846017,0.1278538,0.11331277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35159e-05 -8.42059e-07 -3.93568e-06] (Cartesian), [-1.58998706e-06 -1.70863763e-06 -8.15551106e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.194869856535067,0.5888796380643753,0.41038868970783016,0.18228183937158118,0.15633627781531123,0.4547537620035089,0.9084593561080545,0.8721462592862294,0.11331195730424626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.53844577e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.194869856535067,0.5888796380643753,0.41038868970783016,0.18228183937158118,0.15633627781531123,0.4547537620035089,0.9084593561080545,0.8721462592862294,0.11331195730424626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035176524119935213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.191,0.58875595,0.41041943,0.18229175,0.15632627,0.45477464,0.9083383,0.12783833,0.61343549 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19098e+00 -1.02035e-06 -2.41123e+00] (Cartesian), [-0.99999287 -0.99999301 -0.49999081] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.191037814183256,0.5887591744920468,0.9104286208492849,0.8177083245377993,0.15633546289223021,0.5452254350534872,0.9083474937036733,0.8721617406971429,0.613444684129381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.191037814183256,0.5887591744920468,0.9104286208492849,0.8177083245377993,0.15633546289223021,0.5452254350534872,0.9083474937036733,0.8721617406971429,0.613444684129381 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035181827985870835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1868,0.58861826,0.91045267,0.18230299,0.65631442,0.45479791,0.40820302,0.87217895,0.61357154 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43149e-05 -9.22625e-07 -2.40943e+00] (Cartesian), [-1.68347532e-06 -1.81360671e-06 -4.99991559e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.18676820786675,0.5886256007371482,0.910461107405538,0.18230305272203812,0.6563228621414734,0.45479797586863624,0.4082114644177144,0.872179016414823,0.6135799809809082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.18676820786675,0.5886256007371482,0.910461107405538,0.18230305272203812,0.6563228621414734,0.45479797586863624,0.4082114644177144,0.872179016414823,0.6135799809809082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035187692714604138 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.182,0.5884747,0.91048955,0.81768433,0.15630149,0.54517624,0.90805305,0.12780175,0.11372215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.18199e+00 -3.90515e-07 -2.40743e+00] (Cartesian), [-0.99999691 -0.99999697 -0.49999239] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.18201501766272,0.5884776850297812,0.9104971544545379,0.8176843596568801,0.15630909716814267,0.5451762690817076,0.9080606534239541,0.1278017767840324,0.1137297616097539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.18201501766272,0.5884776850297812,0.9104971544545379,0.8176843596568801,0.15630909716814267,0.5451762690817076,0.9080606534239541,0.1278017767840324,0.1137297616097539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035194166162387445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1767,0.58831803,0.41053044,0.18232998,0.15628742,0.45485243,0.90788698,0.12778021,0.61388866 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.17669e+00 7.85011e-07 -7.50151e-06] (Cartesian), [-9.99995377e-01 -9.99995266e-01 -1.55940835e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.176728254106273,0.5883141195284324,0.41052888438673785,0.18232992738556889,0.1562858612302538,0.45485237027037245,0.9078854231286886,0.1277801584872808,0.6138870957848743 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.176728254106273,0.5883141195284324,0.41052888438673785,0.18232992738556889,0.1562858612302538,0.45485237027037245,0.9078854231286886,0.1277801584872808,0.6138870957848743 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035201308328599596 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1709,0.58813595,0.91057577,0.8176539,0.15627219,0.54511581,0.90770331,0.12775615,0.11407244 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.04412e-05 -1.27373e-06 -2.32953e-05] (Cartesian), [-2.41171983e-06 -2.59172264e-06 -4.84758015e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.170854412469124,0.5881333913225126,0.41057092139112683,0.18234619023385304,0.1562673437855311,0.45488427561686273,0.9076984662204413,0.8722439407898058,0.11406759723039528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125056e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.170854412469124,0.5881333913225126,0.41057092139112683,0.18234619023385304,0.1562673437855311,0.45488427561686273,0.9076984662204413,0.8722439407898058,0.11406759723039528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003520915384161401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1643,0.58793773,0.41062584,0.18236434,0.15625576,0.45491932,0.90750066,0.12772939,0.61427483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.16428e+00 -9.65425e-07 -2.40005e+00] (Cartesian), [-0.99999331 -0.99999345 -0.50000075] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.164334047778276,0.5879343990770389,0.9106250923708825,0.8176357274845713,0.15625501505972794,0.5450807462529252,0.9074999174339071,0.872270677687881,0.6142740875941914 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.164334047778276,0.5879343990770389,0.9106250923708825,0.8176357274845713,0.15625501505972794,0.5450807462529252,0.9074999174339071,0.872270677687881,0.6142740875941914 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003521776609506532 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1571,0.58772113,0.91068116,0.18238493,0.65623814,0.45495813,0.40727732,0.87230042,0.61449736 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.15710e+00 -1.89755e-07 -2.10063e-05] (Cartesian), [-9.99999305e-01 -9.99999332e-01 -4.38173765e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.157105561705304,0.5877154525717517,0.4106767788557333,0.8176150810403624,0.6562337573179662,0.545041887834153,0.4072729373270141,0.12769959664969857,0.6144929795781695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.157105561705304,0.5877154525717517,0.4106767788557333,0.8176150810403624,0.6562337573179662,0.545041887834153,0.4072729373270141,0.12769959664969857,0.6144929795781695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035227199645432544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1491,0.58747592,0.41074223,0.18240817,0.15621934,0.4550009,0.90703161,0.1276664,0.61474151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14910e+00 -8.96715e-08 -2.39370e+00] (Cartesian), [-0.9999997 -0.99999971 -0.50000062] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.149102409584575,0.5874750187180473,0.9107416136301416,0.8175918347913125,0.15621872744650878,0.5449991019108643,0.9070309931899709,0.8723336017048041,0.6147408905115683 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.149102409584575,0.5874750187180473,0.9107416136301416,0.8175918347913125,0.15621872744650878,0.5449991019108643,0.9070309931899709,0.8723336017048041,0.6147408905115683 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035237508741859237 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1403,0.58721423,0.91080957,0.8175656,0.15619943,0.54495202,0.90676181,0.12762951,0.11500877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.06625e-05 -1.34102e-06 -2.39129e-05] (Cartesian), [-2.44319912e-06 -2.63342371e-06 -5.00264532e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.14025415052908,0.5872115241309619,0.4108045683104202,0.1824344913424624,0.15619442955237228,0.4550480736037458,0.9067568062361784,0.8723705865193259,0.11500377225747238 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.14025415052908,0.5872115241309619,0.4108045683104202,0.1824344913424624,0.15619442955237228,0.4550480736037458,0.9067568062361784,0.8723705865193259,0.11500377225747238 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035248745424791956 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1305,0.58692577,0.41088374,0.18246399,0.1561785,0.45509967,0.90646617,0.12758852,0.61530063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23122e-06 -4.50552e-07 -1.32508e-05] (Cartesian), [-7.34407932e-07 -7.98395818e-07 -2.77679706e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.130486372890537,0.5869234094735918,0.4108809659983288,0.18246401720569191,0.15617571941389308,0.4550997044607491,0.9064633920410043,0.12758855194158603,0.6152978501893513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.130486372890537,0.5869234094735918,0.4108809659983288,0.18246401720569191,0.15617571941389308,0.4550997044607491,0.9064633920410043,0.12758855194158603,0.6152978501893513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003526095966203689 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1197,0.58661034,0.41096536,0.18249736,0.15615668,0.45515632,0.90614293,0.12754303,0.61561848 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.11969e+00 -2.93858e-07 -4.76310e+00] (Cartesian), [-0.99999613 -0.99999617 -0.99999948] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.119721256130607,0.5866091120615055,0.4109658779351548,0.1824973829095986,0.15615720224051,0.4551563366834118,0.9061434459728264,0.1275430558670557,0.6156189983783051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125053e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.119721256130607,0.5866091120615055,0.4109658779351548,0.1824973829095986,0.15615720224051,0.4551563366834118,0.9061434459728264,0.1275430558670557,0.6156189983783051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003527419881090774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.1079,0.58626771,0.91105508,0.18253499,0.65613418,0.45521824,0.40579031,0.87250739,0.61596369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.88803e-06 -6.09919e-07 -2.37671e+00] (Cartesian), [-1.17612687e-06 -1.26298977e-06 -5.00004000e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.107877920940942,0.5862670878898285,0.9110510802604006,0.18253503429902812,0.6561301818208438,0.45521827946776194,0.4057863080074422,0.8725074292651339,0.6159596913780121 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.107877920940942,0.5862670878898285,0.9110510802604006,0.18253503429902812,0.6561301818208438,0.45521827946776194,0.4057863080074422,0.8725074292651339,0.6159596913780121 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003528850630061256 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.0949,0.58589976,0.41115364,0.18257739,0.15611126,0.45528576,0.90540656,0.12743679,0.61633751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21331e-05 -8.04831e-07 -2.32884e-05] (Cartesian), [-1.44145935e-06 -1.55626520e-06 -4.91031337e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.094873152362092,0.5858958134422901,0.4111487257872102,0.18257744402348106,0.15610634964198988,0.4552858132194472,0.905401652063258,0.12743684535492816,0.6163325949550056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.094873152362092,0.5858958134422901,0.4111487257872102,0.18257744402348106,0.15610634964198988,0.4552858132194472,0.905401652063258,0.12743684535492816,0.6163325949550056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035303919456595202 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.0806,0.58550108,0.41126184,0.18262511,0.15608824,0.45535919,0.90498998,0.12737505,0.61674104 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.08059e+00 -6.85517e-07 -2.36562e+00] (Cartesian), [-0.99999601 -0.99999611 -0.50000906] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.080621868017177,0.5854938337919924,0.9112527808499391,0.817374934145472,0.15607917941493898,0.5446408631087212,0.904980923699509,0.8726249959260904,0.6167319781540246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.080621868017177,0.5854938337919924,0.9112527808499391,0.817374934145472,0.15607917941493898,0.5446408631087212,0.904980923699509,0.8726249959260904,0.6167319781540246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003532046992334182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.065,0.5850589,0.41138057,0.18267879,0.15606551,0.45543881,0.9045389,0.12730688,0.61717528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.06498e+00 -1.05258e-06 -2.35924e+00] (Cartesian), [-0.99999272 -0.99999287 -0.49999478] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.065038114963796,0.585059760992709,0.9113857935177152,0.8173212872188524,0.1560707262805079,0.5445612631676926,0.904544121636353,0.8726932002702538,0.6171804975838326 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.065038114963796,0.585059760992709,0.9113857935177152,0.8173212872188524,0.1560707262805079,0.5445612631676926,0.904544121636353,0.8726932002702538,0.6171804975838326 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035338183158382438 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.048,0.58459245,0.91151085,0.18273908,0.65604357,0.45552493,0.40405179,0.87276832,0.6176409 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.04798e+00 -9.98373e-07 -4.70479e+00] (Cartesian), [-0.99999294 -0.99999308 -0.99999379] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.048036247074078,0.5845922015099606,0.4115170652109743,0.8172609937257732,0.6560497850871299,0.5444751415305403,0.4040579982315582,0.1272317498207767,0.6176471087418884 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.048036247074078,0.5845922015099606,0.4115170652109743,0.8172609937257732,0.6560497850871299,0.5444751415305403,0.4040579982315582,0.1272317498207767,0.6176471087418884 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003535707421921939 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.0295,0.58409615,0.9116538,0.18280671,0.65602297,0.45561777,0.40352715,0.87285114,0.61813849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.02949e+00 -8.63082e-07 -1.55425e-05] (Cartesian), [-9.99994763e-01 -9.99994887e-01 -3.31398830e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.029531553794166,0.5840898988022407,0.4116504831355492,0.8171933544605299,0.6560196583904747,0.5443822875044205,0.403523834439782,0.1271489224603959,0.6181351724641317 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.029531553794166,0.5840898988022407,0.4116504831355492,0.8171933544605299,0.6560196583904747,0.5443822875044205,0.403523834439782,0.1271489224603959,0.6181351724641317 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035377148586496357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.0094,0.58355183,0.91181062,0.18288245,0.65600433,0.45571755,0.40296366,0.87294222,0.61866834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.00938e+00 1.19810e-06 -2.33694e+00] (Cartesian), [-0.99999238 -0.99999221 -0.49999541] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.009441712071125,0.5835516436678873,0.9118152094127665,0.18288236502763555,0.6560089196509375,0.45571746606909597,0.4029682504263161,0.8729421290719283,0.6186729221488991 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.009441712071125,0.5835516436678873,0.9118152094127665,0.18288236502763555,0.6560089196509375,0.45571746606909597,0.4029682504263161,0.8729421290719283,0.6186729221488991 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004134474556564896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9877,0.58297132,0.41198244,0.1829671,0.15598827,0.45582442,0.90236009,0.1269578,0.6192307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.57575e-06 -3.90871e-07 -4.65658e+00] (Cartesian), [-6.69790894e-07 -7.26295225e-07 -9.99988663e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.987687753140236,0.5829763175558531,0.4119937816465753,0.18296712527287928,0.15599960935853474,0.455824450263021,0.9023714229507189,0.1269578280929627,0.619242036679676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.987687753140236,0.5829763175558531,0.4119937816465753,0.18296712527287928,0.15599960935853474,0.455824450263021,0.9023714229507189,0.1269578280929627,0.619242036679676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004130205637686197 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9642,0.5823686,0.4121712,0.18306158,0.15597562,0.45593853,0.90171544,0.12684818,0.61982507 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.61231e-06 -1.54170e-07 -2.44006e-05] (Cartesian), [-1.91268496e-07 -2.13621055e-07 -5.26096091e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.964196636809161,0.5823625729429404,0.4121659393186332,0.1830615869807763,0.15597036001786035,0.45593853831681175,0.9017101836563965,0.12684818812643275,0.619819812983728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.964196636809161,0.5823625729429404,0.4121659393186332,0.1830615869807763,0.15597036001786035,0.45593853831681175,0.9017101836563965,0.12684818812643275,0.619819812983728 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004125661382013638 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9389,0.58170527,0.41237842,0.18316678,0.15596705,0.45605996,0.90102877,0.12672819,0.62045125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.93890e+00 9.09145e-09 -2.30903e+00] (Cartesian), [-0.99999987 -0.99999987 -0.49999229] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9389010228670305,0.581709125668332,0.9123861218908818,0.8168332221365999,0.15597475083056356,0.5439400442480924,0.901036479756524,0.8732718118097033,0.6204589544125636 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9389010228670305,0.581709125668332,0.9123861218908818,0.8168332221365999,0.15597475083056356,0.5439400442480924,0.901036479756524,0.8732718118097033,0.6204589544125636 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004120831611860747 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.9117,0.58101293,0.41260584,0.18328375,0.15596337,0.45618876,0.90029865,0.12659695,0.62110924 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.91168e+00 -1.30676e-06 -2.29839e+00] (Cartesian), [-0.99999167 -0.99999186 -0.49999475] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.911745142945232,0.5810131881419804,0.9126110871041386,0.8167163449553961,0.1559686187479843,0.5438113314484662,0.9003039045731818,0.87340314212922,0.621114488210776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.911745142945232,0.5810131881419804,0.9126110871041386,0.8167163449553961,0.1559686187479843,0.5438113314484662,0.9003039045731818,0.87340314212922,0.621114488210776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004115701252852021 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.8827,0.58027072,0.41285541,0.18341366,0.15596498,0.45632531,0.89952394,0.12645351,0.62179916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06859e-05 -6.34303e-07 -5.86132e-07] (Cartesian), [-1.30916011e-06 -1.40207652e-06 -1.28141527e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.882676031745578,0.5802723266829426,0.41285528282573347,0.1834137107991848,0.15596484799287413,0.45632535524362366,0.8995238099778122,0.12645355264747946,0.621799026916217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.882676031745578,0.5802723266829426,0.41285528282573347,0.1834137107991848,0.15596484799287413,0.45632535524362366,0.8995238099778122,0.12645355264747946,0.621799026916217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004110275740355585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.8516,0.57948698,0.41313102,0.18355767,0.15597116,0.45646978,0.89870634,0.126297,0.62251871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.85158e+00 -1.30346e-06 -2.27493e+00] (Cartesian), [-0.99999178 -0.99999197 -0.49999067] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.851643806974291,0.5794894742732386,0.913140350435214,0.8164424236149845,0.15598049137816705,0.5435303132570023,0.8987156727930723,0.8737030977236698,0.6225280399374196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.851643806974291,0.5794894742732386,0.913140350435214,0.8164424236149845,0.15598049137816705,0.5435303132570023,0.8987156727930723,0.8737030977236698,0.6225280399374196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004104542540531101 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.8186,0.57865858,0.41343514,0.18371709,0.15598318,0.45662144,0.89784265,0.12612627,0.62326899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.81858e+00 -1.39249e-06 -2.26215e+00] (Cartesian), [-0.99999115 -0.99999136 -0.49999902] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.818648363911913,0.5786561381287041,0.9134361233555297,0.8162830142824062,0.1559841558180044,0.5433786585824081,0.8978436348602834,0.8738738356396477,0.6232699745045855 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.818648363911913,0.5786561381287041,0.9134361233555297,0.8162830142824062,0.1559841558180044,0.5433786585824081,0.8978436348602834,0.8738738356396477,0.6232699745045855 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004098479948954756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.7837,0.5777715,0.91377132,0.18389325,0.65600062,0.45678065,0.39693162,0.8740598,0.62405053 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.57081e-05 -1.00180e-06 -2.24862e+00] (Cartesian), [-1.94377718e-06 -2.09239341e-06 -5.00009813e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.783665067656427,0.5777678897202505,0.9137615067453804,0.18389332605489297,0.6559908058126134,0.45678072454622226,0.396921809574577,0.8740598736534485,0.6240407125649652 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.783665067656427,0.5777678897202505,0.9137615067453804,0.18389332605489297,0.6559908058126134,0.45678072454622226,0.396921809574577,0.8740598736534485,0.6240407125649652 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040920712310061735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.7467,0.57681335,0.91414409,0.18408765,0.65602279,0.45694755,0.39597273,0.87426244,0.62486299 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.87538e-06 -3.00134e-07 -2.23418e+00] (Cartesian), [-6.06981575e-07 -6.51718737e-07 -4.99989963e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.746689111168224,0.5768205787217243,0.9141541267528361,0.18408767395699957,0.6560328315840385,0.45694757246224904,0.3959827641637963,0.8742624608642229,0.6248730237085662 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.746689111168224,0.5768205787217243,0.9141541267528361,0.18408767395699957,0.6560328315840385,0.45694757246224904,0.3959827641637963,0.8742624608642229,0.6248730237085662 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004085297546376428 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.7077,0.5758138,0.41455767,0.18430158,0.15604867,0.45712217,0.89496519,0.12551746,0.62570679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.70769e+00 -9.23617e-07 -2.21911e+00] (Cartesian), [-0.99999449 -0.99999463 -0.50000465] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.707731947475934,0.5758086519603974,0.9145530218546867,0.8156984910876068,0.15604402415067975,0.5428779026797479,0.8949605409139825,0.8744826103890816,0.6257021404891783 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.707731947475934,0.5758086519603974,0.9145530218546867,0.8156984910876068,0.15604402415067975,0.5428779026797479,0.8949605409139825,0.8744826103890816,0.6257021404891783 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004078122943900862 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.6668,0.57472479,0.91501802,0.81546335,0.15607709,0.54269498,0.8939081,0.12527831,0.12658201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.66679e+00 -8.29669e-07 -2.20314e+00] (Cartesian), [-0.99999514 -0.99999526 -0.49999633] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.666826796106007,0.5747243853245958,0.9150216887946159,0.8154634103539921,0.15608075781486086,0.5426950449785428,0.8939117632268516,0.12527836924535518,0.12658567970798673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.666826796106007,0.5747243853245958,0.9150216887946159,0.8154634103539921,0.15608075781486086,0.5426950449785428,0.8939117632268516,0.12527836924535518,0.12658567970798673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004070521906718471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.624,0.57355719,0.41553101,0.18479422,0.15610642,0.45749604,0.89279981,0.12501934,0.62748997 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.62400e+00 -3.05405e-07 -2.18639e+00] (Cartesian), [-0.9999987 -0.99999875 -0.49999486] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.624009733129689,0.5735597276597972,0.9155361524191807,0.8152058022098494,0.1561115559379398,0.5425039863802609,0.8928049531031335,0.8749806864960457,0.6274951106686806 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.624009733129689,0.5735597276597972,0.9155361524191807,0.8152058022098494,0.1561115559379398,0.5425039863802609,0.8928049531031335,0.8749806864960457,0.6274951106686806 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004062461246097973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.5793,0.57230879,0.41610296,0.18507554,0.15613475,0.45769537,0.89163849,0.12473995,0.62843231 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.57929e+00 -8.40310e-07 -2.16885e+00] (Cartesian), [-0.99999476 -0.99999489 -0.50000081] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.579329242141636,0.5723056508777616,0.9161021520821362,0.8149245276632017,0.15613393861087088,0.5423046943376512,0.8916376754057149,0.8752601097168932,0.6284315014186137 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.579329242141636,0.5723056508777616,0.9161021520821362,0.8149245276632017,0.15613393861087088,0.5423046943376512,0.8916376754057149,0.8752601097168932,0.6284315014186137 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004053900071354659 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.5328,0.57095635,0.9167409,0.18538179,0.65615997,0.45790335,0.39042145,0.8755601,0.62941148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.53278e+00 -5.39585e-07 -2.15045e+00] (Cartesian), [-0.99999127 -0.99999136 -0.50000077] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.532845424730328,0.5709520295087549,0.9167401288040913,0.18538183407560377,0.6561591995775342,0.4579033951736272,0.39042068438455324,0.875560144209688,0.6294107152952497 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.532845424730328,0.5709520295087549,0.9167401288040913,0.18538183407560377,0.6561591995775342,0.4579033951736272,0.39042068438455324,0.875560144209688,0.6294107152952497 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044792325624256 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.4846,0.56948935,0.41745252,0.18571405,0.15617991,0.45812042,0.88914514,0.12411932,0.63043066 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.48459e+00 -2.92544e-07 -4.26240e+00] (Cartesian), [-0.99999502 -0.99999507 -0.99999908] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.484627090887602,0.569487815281498,0.41745344394643835,0.1857140758542867,0.15618083041802322,0.4581204406530542,0.8891460576506165,0.12411933792504383,0.6304315771118703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.484627090887602,0.569487815281498,0.41745344394643835,0.1857140758542867,0.15618083041802322,0.4581204406530542,0.8891460576506165,0.12411933792504383,0.6304315771118703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004035086174395541 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.4348,0.56789692,0.41824652,0.81392665,0.65619237,0.54165287,0.38780439,0.12377899,0.63149428 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.33924e-05 -5.40864e-07 -4.22220e+00] (Cartesian), [-3.10435882e-06 -3.18836110e-06 -9.99999258e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.434750098771003,0.5679011503343382,0.4182472634116139,0.8139266967370098,0.6561931089686031,0.5416529125648565,0.3878051325981149,0.12377903145913714,0.6314950174555167 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.434750098771003,0.5679011503343382,0.4182472634116139,0.8139266967370098,0.6561931089686031,0.5416529125648565,0.3878051325981149,0.12377903145913714,0.6314950174555167 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004024730930153611 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3833,0.56618314,0.91913299,0.1864598,0.65619454,0.458584,0.38639388,0.87657947,0.63260713 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87597e-06 -1.52923e-07 -2.09016e+00] (Cartesian), [-3.77565903e-07 -4.01482096e-07 -5.00005332e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.383293472249367,0.5661803143172185,0.9191276530206132,0.18645981611751217,0.6561892054723644,0.45858401020140416,0.3863885463265935,0.8765794800153502,0.6326017957402217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.383293472249367,0.5661803143172185,0.9191276530206132,0.18645981611751217,0.6561892054723644,0.45858401020140416,0.3863885463265935,0.8765794800153502,0.6326017957402217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035884539932637288 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3303,0.56431524,0.42012945,0.18687645,0.15618422,0.45883304,0.88490358,0.12304517,0.6337756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.33028e+00 -4.27117e-07 -3.24666e-07] (Cartesian), [-9.99991669e-01 -9.99991737e-01 -7.84862092e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.330340819824158,0.5643120047432341,0.4201293721290895,0.1868764865400566,0.1561841390511789,0.4588330701543421,0.8849034982166171,0.12304520213444206,0.6337755167023906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.330340819824158,0.5643120047432341,0.4201293721290895,0.1868764865400566,0.1561841390511789,0.4588330701543421,0.8849034982166171,0.12304520213444206,0.6337755167023906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035917932918207826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.276,0.56228697,0.42126335,0.18732762,0.15615776,0.45909741,0.88332207,0.12265415,0.63500559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25633e-05 -8.93256e-07 -2.01933e-05] (Cartesian), [-1.65580319e-06 -1.79756337e-06 -4.93583891e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.275972459558951,0.5622834151899763,0.42125841355352733,0.18732769064478436,0.15615282477137726,0.45909748105577136,0.8833171336218317,0.1226542219246696,0.6350006572598399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.275972459558951,0.5622834151899763,0.42125841355352733,0.18732769064478436,0.15615282477137726,0.45909748105577136,0.8833171336218317,0.1226542219246696,0.6350006572598399 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035952058222907535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2203,0.56007368,0.42257974,0.18782051,0.15610869,0.4593826,0.88163665,0.12224815,0.63630129 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88552e-05 -1.32937e-06 -4.04388e+00] (Cartesian), [-2.50513019e-06 -2.71772982e-06 -9.99984023e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.220258618341702,0.5600830693839357,0.42259571850647193,0.18782061838053266,0.15612466756295662,0.45938270319836244,0.8816526237685678,0.12224825975224761,0.6363172643158927 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125053e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.220258618341702,0.5600830693839357,0.42259571850647193,0.18782061838053266,0.15612466756295662,0.45938270319836244,0.8816526237685678,0.12224825975224761,0.6363172643158927 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035986259575793143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1632,0.55771164,0.92416012,0.81163161,0.15602334,0.54030081,0.87983539,0.12182637,0.13766111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.16318e+00 -1.22065e-06 -1.99751e+00] (Cartesian), [-0.99999204 -0.99999224 -0.50000598] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.163236308205346,0.5577049374650497,0.9241541437561915,0.8116317072386663,0.15601736406457833,0.5403009048368954,0.8798294121963113,0.12182646462227617,0.1376551309668037 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.163236308205346,0.5577049374650497,0.9241541437561915,0.8116317072386663,0.15601736406457833,0.5403009048368954,0.8798294121963113,0.12182646462227617,0.1376551309668037 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003601834507798887 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1048,0.55515989,0.42616776,0.18899648,0.155868,0.46006999,0.87791658,0.12138636,0.63906604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10478e+00 -1.30678e-06 -1.97213e+00] (Cartesian), [-0.99999158 -0.99999179 -0.49998924] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.104839079682636,0.5551631600610097,0.9261785215228184,0.8110036272488298,0.15587876209662377,0.5399301194525744,0.877927345328505,0.878613744399016,0.6390768056025062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.104839079682636,0.5551631600610097,0.9261785215228184,0.8110036272488298,0.15587876209662377,0.5399301194525744,0.877927345328505,0.878613744399016,0.6390768056025062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036041051945069806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0446,0.55255089,0.92900533,0.81023732,0.15554191,0.53944413,0.87592658,0.12092391,0.14043627 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.04459e+00 -2.14375e-07 -3.89250e+00] (Cartesian), [-0.99999447 -0.99999451 -0.99999813] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.044628820544681,0.5525496601004143,0.4290071992285154,0.1897627009411936,0.15554377916405437,0.46055588727128677,0.8759284403379319,0.8790761081711926,0.14043813774039715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.044628820544681,0.5525496601004143,0.4290071992285154,0.1897627009411936,0.15554377916405437,0.46055588727128677,0.8759284403379319,0.8790761081711926,0.14043813774039715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036017758630964565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.98,0.55041547,0.43435808,0.1909053,0.15456412,0.46143311,0.87421736,0.12042387,0.64133903 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.63474e-06 -7.35469e-07 -3.84188e+00] (Cartesian), [-1.31950492e-06 -1.44117383e-06 -9.99984731e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.979979097821457,0.550422660359045,0.4343733531903955,0.19090536124736407,0.15457939082642103,0.46143316589240224,0.8742326310847632,0.1204239269688299,0.6413542981445575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.979979097821457,0.550422660359045,0.4343733531903955,0.19090536124736407,0.15457939082642103,0.46143316589240224,0.8742326310847632,0.1204239269688299,0.6413542981445575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003542099806746577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872,0.55654831,0.46290719,0.19599592,0.14656453,0.46639909,0.87855855,0.11966402,0.63548106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87199e+00 2.46056e-07 -1.37484e-05] (Cartesian), [-9.99993918e-01 -9.99993877e-01 -3.59475476e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.87203193464022,0.556541715745614,0.4629035991717134,0.1959958982951943,0.14656094021578991,0.4663990710015772,0.8785549534297286,0.11966400069647683,0.6354774637485952 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.87203193464022,0.556541715745614,0.4629035991717134,0.1959958982951943,0.14656094021578991,0.4663990710015772,0.8785549534297286,0.11966400069647683,0.6354774637485952 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035197327106438734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7897,0.5569171,0.97512448,0.1985861,0.64318229,0.46849474,0.37957808,0.88082659,0.63377134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78970e+00 -3.23358e-07 -1.77618e-05] (Cartesian), [-9.99998911e-01 -9.99998966e-01 -4.69731739e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789707208413142,0.5569112907608368,0.4751197823123414,0.8014139257910979,0.6431775933720085,0.5315052835945117,0.37957338644479277,0.11917343509418207,0.6337666413216587 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789707208413142,0.5569112907608368,0.4751197823123414,0.8014139257910979,0.6431775933720085,0.5315052835945117,0.37957338644479277,0.11917343509418207,0.6337666413216587 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035100315094678766 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7152,0.55544139,0.48296007,0.20029752,0.14119075,0.46973597,0.87927695,0.11875221,0.63345215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71520e+00 8.45399e-08 -1.86494e+00] (Cartesian), [-0.99999999 -0.99999997 -0.49999482] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715200144105762,0.5554441464191705,0.9829652502905133,0.7997024691005368,0.14119592657166846,0.5302640178946442,0.8792821217335303,0.8812477791944942,0.6334573278803015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715200144105762,0.5554441464191705,0.9829652502905133,0.7997024691005368,0.14119592657166846,0.5302640178946442,0.8792821217335303,0.8812477791944942,0.6334573278803015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003506436996983373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6443,0.55291001,0.98926628,0.79833652,0.13981577,0.52940191,0.87811071,0.11834362,0.1338913 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78812e-05 -2.10721e-07 -1.83686e+00] (Cartesian), [-2.67291459e-06 -2.70953562e-06 -5.00006129e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.644260264016504,0.5529095527317773,0.9892601483567516,0.7983365424915507,0.13980964297000487,0.5294019299437218,0.8781045845260169,0.11834363540367664,0.13388516725234623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125053e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.644260264016504,0.5529095527317773,0.9892601483567516,0.7983365424915507,0.13980964297000487,0.5294019299437218,0.8781045845260169,0.11834363540367664,0.13388516725234623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003508257102873191 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5771,0.5491326,0.99473359,0.20283741,0.63896344,0.47114275,0.37584689,0.8820767,0.63518502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.57708e+00 -2.94358e-07 -1.80584e+00] (Cartesian), [-0.99999024 -0.99999029 -0.49999574] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.577144024493108,0.5491305542177947,0.9947378488475578,0.20283743926255046,0.6389676915035216,0.4711427757846471,0.37585114204615033,0.8820767303424669,0.6351892766798446 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.577144024493108,0.5491305542177947,0.9947378488475578,0.20283743926255046,0.6389676915035216,0.4711427757846471,0.37585114204615033,0.8820767303424669,0.6351892766798446 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035173757591193114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5166,0.5432741,0.49962233,0.20391479,0.13881913,0.47128203,0.87167749,0.11746591,0.63786914 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.51659e+00 -5.35949e-07 -1.77013e+00] (Cartesian), [-0.99999655 -0.99999664 -0.4999876 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.516612190577914,0.5432804194247937,0.999634731308757,0.7960852604289798,0.13883152750674732,0.5287180165069021,0.8716898954277681,0.8825341392155135,0.6378815412442773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.516612190577914,0.5432804194247937,0.999634731308757,0.7960852604289798,0.13883152750674732,0.5287180165069021,0.8716898954277681,0.8825341392155135,0.6378815412442773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003540229367090046 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4699,0.53325399,0.0040584029,0.2050165,0.64009359,0.47072767,0.36356883,0.88305532,0.64322465 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.46989e+00 1.54251e-07 -1.72507e+00] (Cartesian), [-0.99999463 -0.9999946 -0.50001223] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.469924851181265,0.5332450832639892,0.004046173549862697,0.20501649036583477,0.6400813644328847,0.47072765942880984,0.36355659904153237,0.8830553092558303,0.6432124204062282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.469924851181265,0.5332450832639892,0.004046173549862697,0.20501649036583477,0.6400813644328847,0.47072765942880984,0.36355659904153237,0.8830553092558303,0.6432124204062282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003585130767742941 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4434,0.51700965,0.0084811655,0.2063283,0.64390726,0.46930825,0.34945626,0.88355087,0.6520493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.44339e+00 2.97740e-08 -1.66566e+00] (Cartesian), [-0.9999963 -0.99999629 -0.50000839] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.443413870721982,0.5170029718631896,0.008472778315608887,0.2063282931885968,0.6438988680707718,0.46930824500563706,0.3494478772692795,0.8835508673503688,0.652040910887626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.443413870721982,0.5170029718631896,0.008472778315608887,0.2063282931885968,0.6438988680707718,0.46930824500563706,0.3494478772692795,0.8835508673503688,0.652040910887626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036103416321074514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4277,0.49698959,0.013374843,0.20796359,0.65016423,0.46765532,0.33140521,0.88378524,0.66221214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.42769e+00 1.90443e-07 -1.59723e+00] (Cartesian), [-0.99999336 -0.99999332 -0.49998639] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.427732808416888,0.4969943648113291,0.013388457341679372,0.20796356967619525,0.650177848171593,0.4676552987562971,0.3314188283286985,0.8837852268579832,0.6622257590072986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.427732808416888,0.4969943648113291,0.013388457341679372,0.20796356967619525,0.650177848171593,0.4676552987562971,0.3314188283286985,0.8837852268579832,0.6622257590072986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033729965502996523 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6392,0.40306061,0.38739994,0.20170337,0.22239889,0.45874678,0.7542306,0.1144282,0.70914373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28425e-05 6.18127e-08 -1.33802e+00] (Cartesian), [-1.93972819e-06 -1.92897758e-06 -5.00014593e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.639171223246831,0.40305661776589286,0.8873853500929991,0.7982966263084372,0.2223842961715632,0.5412532137446145,0.7542160092581416,0.885571798342989,0.7091291399896986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.639171223246831,0.40305661776589286,0.8873853500929991,0.7982966263084372,0.2223842961715632,0.5412532137446145,0.7542160092581416,0.885571798342989,0.7091291399896986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032720651364421347 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5228,0.40355369,0.23485077,0.2002666,0.23449608,0.4407753,0.73333399,0.1141521,0.76879287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39057e-06 -5.00969e-08 -1.83518e-05] (Cartesian), [-2.08751945e-07 -2.17620367e-07 -6.97189225e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.522796909839712,0.40354701962763456,0.23484379774637199,0.20026660671449875,0.2344891100714177,0.4407753025361976,0.733327021264667,0.11415210373796562,0.7687859027418673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.522796909839712,0.40354701962763456,0.23484379774637199,0.20026660671449875,0.2344891100714177,0.4407753025361976,0.733327021264667,0.11415210373796562,0.7687859027418673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003270984278710652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4183,0.40376735,0.23344174,0.20028563,0.23309583,0.44040015,0.73198001,0.11407565,0.77201679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10666e-05 4.48976e-08 -1.29574e+00] (Cartesian), [-3.28633377e-06 -3.27825630e-06 -4.99991634e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.418253012580839,0.40377394880079204,0.7334501078545559,0.7997143689544319,0.23310419480977584,0.5595998437505662,0.7319883778943737,0.8859243491087689,0.7720251522155761 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.418253012580839,0.40377394880079204,0.7334501078545559,0.7997143689544319,0.23310419480977584,0.5595998437505662,0.7319883778943737,0.8859243491087689,0.7720251522155761 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032700375667338135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3132,0.4039948,0.73222173,0.20030028,0.73190981,0.44003247,0.23092916,0.88595342,0.77466032 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31318e+00 3.60558e-08 -1.27525e+00] (Cartesian), [-0.99998897 -0.99998896 -0.50000056] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.313249681430004,0.4039911725827025,0.7322211718111349,0.2003002788185549,0.7319092510989842,0.4400324654673153,0.2309286005595408,0.8859534131192308,0.774659762839619 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.313249681430004,0.4039911725827025,0.7322211718111349,0.2003002788185549,0.7319092510989842,0.4400324654673153,0.2309286005595408,0.8859534131192308,0.774659762839619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032693160235283936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2079,0.40417855,0.23112261,0.2003083,0.23086742,0.43967607,0.73010524,0.11406363,0.776893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02010e-06 3.03004e-08 -1.25453e+00] (Cartesian), [-4.89311559e-07 -4.83675527e-07 -4.99983903e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2078932886559715,0.4041855524468955,0.7311387087868719,0.7996916956063538,0.23088351972801968,0.5603239310920753,0.7301213397971789,0.8859363689332794,0.7769090999345809 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2078932886559715,0.4041855524468955,0.7311387087868719,0.7996916956063538,0.23088351972801968,0.5603239310920753,0.7301213397971789,0.8859363689332794,0.7769090999345809 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032689441699436414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1023,0.40433935,0.23009749,0.20030623,0.22992146,0.43933398,0.72946299,0.11412635,0.77882293 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.36028e-06 -8.52081e-08 -1.23369e+00] (Cartesian), [-7.06470007e-07 -7.22593435e-07 -4.99993014e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.102290310488077,0.4043423611510815,0.7301044738647011,0.7996937818494773,0.22992844303889948,0.5606660235425919,0.729469971822934,0.885873655258794,0.7788299187033794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.102290310488077,0.4043423611510815,0.7301044738647011,0.7996937818494773,0.22992844303889948,0.5606660235425919,0.729469971822934,0.885873655258794,0.7788299187033794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032690799048036953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9965,0.4044526,0.22910865,0.20028935,0.22903562,0.43900852,0.72897375,0.11423528,0.78052762 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.99648e+00 2.41333e-08 -9.53908e-06] (Cartesian), [-9.99989375e-01 -9.99989370e-01 -3.93319183e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.996543726721973,0.4044458264295386,0.22910471452765968,0.20028934894509212,0.22903168923440465,0.4390085179544703,0.7289698173526977,0.11423527973720346,0.7805236842318422 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.996543726721973,0.4044458264295386,0.22910471452765968,0.20028934894509212,0.22903168923440465,0.4390085179544703,0.7289698173526977,0.11423527973720346,0.7805236842318422 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00351301413258847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2272,0.58992124,0.91013272,0.18220244,0.65643565,0.45457532,0.40950705,0.87201724,0.61225293 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.22719e+00 4.38579e-07 -2.42670e+00] (Cartesian), [-0.99999706 -0.999997 -0.50000059] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.227214430804286,0.5899195110159158,0.9101321306480714,0.18220240944239133,0.6564350604071048,0.4545752878154469,0.40950646813376257,0.872017207491134,0.6122523483064932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.00072824e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.227214430804286,0.5899195110159158,0.9101321306480714,0.18220240944239133,0.6564350604071048,0.4545752878154469,0.40950646813376257,0.872017207491134,0.6122523483064932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003512391759855207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2319,0.59007034,0.91009476,0.81780835,0.15645104,0.54545086,0.90966192,0.12800126,0.11209532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23189e+00 -3.92693e-07 -2.42868e+00] (Cartesian), [-0.99999734 -0.9999974 -0.49999195] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.231911634547279,0.5900741444296063,0.9101028084711875,0.8178083727489721,0.15645908830933308,0.5454508872047695,0.9096699760261129,0.1280012879811402,0.11210337591289266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.21606604e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.231911634547279,0.5900741444296063,0.9101028084711875,0.8178083727489721,0.15645908830933308,0.5454508872047695,0.9096699760261129,0.1280012879811402,0.11210337591289266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035117591451059573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2367,0.59022424,0.91005614,0.18218097,0.65646686,0.45452269,0.40981896,0.87198015,0.61193534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.24080e-05 -1.42428e-06 -2.43074e+00] (Cartesian), [-2.62068815e-06 -2.82035875e-06 -4.99995143e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.236650204408726,0.5902311133907212,0.9100609968548419,0.1821810658895356,0.6564717187553719,0.4545227901144929,0.4098238120914677,0.871980249255694,0.6119401984239301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.236650204408726,0.5902311133907212,0.9100609968548419,0.1821810658895356,0.6564717187553719,0.4545227901144929,0.4098238120914677,0.871980249255694,0.6119401984239301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003511115755035064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2414,0.59039726,0.91001694,0.18217038,0.65648312,0.45449594,0.40997819,0.87196146,0.61177291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.24139e+00 -9.35328e-07 -1.82114e-05] (Cartesian), [-9.99994949e-01 -9.99995080e-01 -3.74284067e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.241431089148476,0.5903905014553672,0.4100131958987081,0.8178296806781744,0.6564793768098354,0.5455041264918777,0.4099744512391099,0.12803860895056415,0.6117691701498378 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.83544538e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.241431089148476,0.5903905014553672,0.4100131958987081,0.8178296806781744,0.6564793768098354,0.5455041264918777,0.4099744512391099,0.12803860895056415,0.6117691701498378 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003510461258144617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2463,0.59054364,0.90997711,0.18215992,0.65649982,0.45446888,0.41013971,0.87194266,0.61160798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.02129e-05 -1.30583e-06 -2.43488e+00] (Cartesian), [-2.35973523e-06 -2.54258703e-06 -4.99991208e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.246255122250322,0.590552384758161,0.9099859047788699,0.18216000751015293,0.6565086127668236,0.4544689717859159,0.41014849724263525,0.8719427506049852,0.6116167668006718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.56843348e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.246255122250322,0.590552384758161,0.9099859047788699,0.18216000751015293,0.6565086127668236,0.4544689717859159,0.41014849724263525,0.8719427506049852,0.6116167668006718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035097952087484703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2511,0.59072124,0.90993659,0.18214958,0.65651704,0.4544415,0.41030359,0.87192375,0.61144039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25109e+00 -6.99753e-07 -1.11645e-05] (Cartesian), [-9.99995877e-01 -9.99995974e-01 -2.29058749e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.251123619368125,0.5907167686000724,0.4099342987801098,0.8178504660151334,0.6565147447807909,0.5455585448581135,0.41030129465910425,0.12807629712947158,0.611438098642352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 1.1013745e-16 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.251123619368125,0.5907167686000724,0.4099342987801098,0.8178504660151334,0.6565147447807909,0.5455585448581135,0.41030129465910425,0.12807629712947158,0.611438098642352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003509117413327717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.256,0.59089147,0.90989542,0.18213936,0.65653467,0.45441381,0.41046985,0.87190474,0.61127021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25598e+00 -9.88602e-07 -2.00067e-05] (Cartesian), [-9.99993051e-01 -9.99993189e-01 -4.10111271e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.256036804463747,0.5908838699735514,0.4098913165845306,0.8178607116368091,0.6565305695264396,0.5455862634293667,0.41046574999348584,0.12809533080894087,0.6112661108767976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.256036804463747,0.5908838699735514,0.4098913165845306,0.8178607116368091,0.6565305695264396,0.5455862634293667,0.41046574999348584,0.12809533080894087,0.6112661108767976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003508427369559797 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.261,0.59105435,0.90985353,0.18212926,0.65655279,0.45438578,0.41063861,0.87188562,0.6110973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69907e-06 -5.03182e-08 -2.44135e+00] (Cartesian), [-2.02157074e-07 -2.09190421e-07 -5.00000782e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.260995970203412,0.5910537158168091,0.9098527437117643,0.1821292678364939,0.6565520096650319,0.45438578200943747,0.4106378259669634,0.8718856190152507,0.6110965164623205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.28314945e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.260995970203412,0.5910537158168091,0.9098527437117643,0.1821292678364939,0.6565520096650319,0.45438578200943747,0.4106378259669634,0.8718856190152507,0.6110965164623205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003507724643646641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.266,0.59122913,0.90981105,0.1821193,0.65657134,0.45435742,0.41080989,0.87186638,0.61092162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.26600e+00 -6.30780e-08 -1.02005e-05] (Cartesian), [-9.99999801e-01 -9.99999809e-01 -2.08723862e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.266001611973198,0.5912264741641718,0.40980896542592626,0.8178807031318204,0.6565692490593691,0.545642583299007,0.41080780734150646,0.12813362129757594,0.6109195372956842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -7.2012513e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.266001611973198,0.5912264741641718,0.40980896542592626,0.8178807031318204,0.6565692490593691,0.545642583299007,0.41080780734150646,0.12813362129757594,0.6109195372956842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035070087928075135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2711,0.59139655,0.90976765,0.1821095,0.65659047,0.45432872,0.41098388,0.87184704,0.61074298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.98488e-05 -1.23436e-06 -2.44574e+00] (Cartesian), [-2.31362749e-06 -2.48595328e-06 -4.99995953e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.271055722802505,0.5914020841173481,0.9097716963674776,0.18210958594559998,0.6565945175108423,0.4543288047096578,0.410987922317104,0.8718471246164572,0.6107470244716464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.70951582e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.271055722802505,0.5914020841173481,0.9097716963674776,0.18210958594559998,0.6565945175108423,0.4543288047096578,0.410987922317104,0.8718471246164572,0.6107470244716464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035062794062709615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2762,0.59157584,0.40972336,0.18209986,0.15661014,0.45429967,0.9111606,0.12817241,0.61056134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.84806e-05 1.18741e-06 -2.44799e+00] (Cartesian), [-2.31582690e-06 -2.15015790e-06 -4.99996321e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.27615893189311,0.5915807153022443,0.9097270345557233,0.8179000601604085,0.15661382216950148,0.545700245161734,0.9111642789282279,0.8718275052494195,0.6105650223221377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.27615893189311,0.5915807153022443,0.9097270345557233,0.8179000601604085,0.15661382216950148,0.545700245161734,0.9111642789282279,0.8718275052494195,0.6105650223221377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035055359062777032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2813,0.59176699,0.90967825,0.18209038,0.65663036,0.45427026,0.41134015,0.87180801,0.61037662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.28129e+00 -3.83372e-07 -1.46707e-05] (Cartesian), [-9.99997272e-01 -9.99997325e-01 -2.99367222e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.281312371892533,0.5917624764602182,0.4096752591147479,0.8179096439707229,0.6566273660694864,0.5457297686604593,0.4113371517755058,0.1281920122875615,0.6103736231766421 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+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, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.281312371892533,0.5917624764602182,0.4096752591147479,0.8179096439707229,0.6566273660694864,0.5457297686604593,0.4113371517755058,0.1281920122875615,0.6103736231766421 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035047779296086094 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2865,0.59195076,0.90963224,0.81791892,0.15665114,0.54575952,0.91152261,0.12821168,0.11018871 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.28649e+00 -4.73914e-07 -2.45261e+00] (Cartesian), [-0.99999669 -0.99999675 -0.50000379] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.286517184502705,0.5919474628225457,0.9096284497493814,0.817918953264724,0.15664735032511823,0.5457595532391785,0.911518823213012,0.12821171606492093,0.11018491763617 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.16368602e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.286517184502705,0.5919474628225457,0.9096284497493814,0.817918953264724,0.15664735032511823,0.5457595532391785,0.911518823213012,0.12821171606492093,0.11018491763617 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035040046942264695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2918,0.59213922,0.90958525,0.18207197,0.65667251,0.45421032,0.41170812,0.87176851,0.6099975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13479e-05 -6.70193e-07 -2.45497e+00] (Cartesian), [-1.32190810e-06 -1.41523821e-06 -5.00008480e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.291774532391065,0.5921358215733628,0.9095767648660047,0.18207201925344244,0.6566640275333326,0.4542103700211105,0.4116996351905746,0.8717685544474232,0.6099890206676657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+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, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.291774532391065,0.5921358215733628,0.9095767648660047,0.18207201925344244,0.6566640275333326,0.4542103700211105,0.4116996351905746,0.8717685544474232,0.6099890206676657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003503215824464971 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.2971,0.59232744,0.90953724,0.18206306,0.65669447,0.45417978,0.41189674,0.87174857,0.60980291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.42287e-06 4.88585e-07 -3.33138e-06] (Cartesian), [-8.08109606e-07 -7.40113519e-07 -6.77854673e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.297085726963154,0.592327644940227,0.4095365629775052,0.8179369044309428,0.6566937968528308,0.5458201843171427,0.41189606309369164,0.12825139455449996,0.6098022325126702 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.05659831e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.297085726963154,0.592327644940227,0.4095365629775052,0.8179369044309428,0.6566937968528308,0.5458201843171427,0.41189606309369164,0.12825139455449996,0.6098022325126702 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003502410671346594 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3025,0.59252033,0.90948816,0.18205436,0.65671706,0.45414885,0.41208861,0.87172851,0.60960481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.14724e-05 -1.32198e-06 -2.45970e+00] (Cartesian), [-2.49434196e-06 -2.67820222e-06 -5.00000569e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.302452043241532,0.5925230738884879,0.9094875932868662,0.18205445257631678,0.6567164942568171,0.4541489383129115,0.4120880402872227,0.8717286028854045,0.6096042452627422 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.36686179e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.302452043241532,0.5925230738884879,0.9094875932868662,0.18205445257631678,0.6567164942568171,0.4541489383129115,0.4120880402872227,0.8717286028854045,0.6096042452627422 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003501588534044851 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3079,0.592725,0.90943794,0.18204589,0.65674029,0.45411751,0.41228384,0.87170832,0.6094031 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13182e-05 -7.19157e-07 -2.46217e+00] (Cartesian), [-1.31236866e-06 -1.41232334e-06 -5.00007901e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.30787481844086,0.5927222422327725,0.909430036404876,0.18204593856628576,0.6567323937896463,0.4541175577017866,0.41227593494888826,0.871708370707803,0.6093951967019449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.30787481844086,0.5927222422327725,0.909430036404876,0.18204593856628576,0.6567323937896463,0.4541175577017866,0.41227593494888826,0.871708370707803,0.6093951967019449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003500748976435575 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3134,0.59292227,0.9093866,0.18203765,0.6567642,0.45408576,0.41248254,0.871688,0.60919759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10845e-05 -6.64717e-07 -7.31902e-07] (Cartesian), [-2.49005651e-06 -2.58238373e-06 -1.48482964e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.313355703968739,0.5929252471984179,0.40938645279823493,0.8179623978543901,0.656764052324095,0.545914281874907,0.4124823960205757,0.12831204772874288,0.6091974454133013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125053e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125053e-07 0.00000000e+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, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.313355703968739,0.5929252471984179,0.40938645279823493,0.8179623978543901,0.656764052324095,0.545914281874907,0.4124823960205757,0.12831204772874288,0.6091974454133013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034998910097190977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3189,0.5931313,0.90933378,0.18202965,0.65678878,0.45405355,0.41268482,0.87166761,0.60898835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89473e-06 -1.21476e-07 -2.46710e+00] (Cartesian), [-2.19331489e-07 -2.36192910e-07 -4.99999386e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.318895789195103,0.5931323316940593,0.9093343891663406,0.18202965810627847,0.6567893929375503,0.4540535540555169,0.4126854373218618,0.8716676162538357,0.6089889587607202 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.318895789195103,0.5931323316940593,0.9093343891663406,0.18202965810627847,0.6567893929375503,0.4540535540555169,0.4126854373218618,0.8716676162538357,0.6089889587607202 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003499014156727792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3245,0.59334495,0.90927985,0.18202193,0.65681409,0.45402097,0.41289092,0.871647,0.60877492 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43193e-06 -8.03276e-08 -2.46966e+00] (Cartesian), [-1.66442835e-07 -1.77585169e-07 -5.00003405e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.32449676800183,0.5933435376632585,0.9092764404050024,0.18202193621628895,0.6568106838550845,0.45402097540441017,0.41288751225980613,0.8716470011495133,0.6087715127539519 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.32449676800183,0.5933435376632585,0.9092764404050024,0.18202193621628895,0.6568106838550845,0.45402097540441017,0.41288751225980613,0.8716470011495133,0.6087715127539519 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034981176686451287 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3302,0.59355118,0.40922443,0.18201448,0.15684011,0.45398795,0.91310086,0.12837372,0.60855743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.77593e-05 -1.03862e-06 -4.94438e+00] (Cartesian), [-2.05994270e-06 -2.20391293e-06 -9.99987373e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.330160099060775,0.5935591120686081,0.4092370562159082,0.18201455667367014,0.15685273699045377,0.4539880203036227,0.9131134835994037,0.12837379548503175,0.6085700558349885 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.330160099060775,0.5935591120686081,0.4092370562159082,0.18201455667367014,0.15685273699045377,0.4539880203036227,0.9131134835994037,0.12837379548503175,0.6085700558349885 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003497200021089403 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3359,0.59378112,0.40916743,0.18200736,0.15686694,0.45395441,0.91331487,0.12839455,0.60833558 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.46272e-06 -4.01522e-07 -1.12433e-05] (Cartesian), [-6.27515762e-07 -6.83135232e-07 -2.27152197e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.335888081844274,0.593779202436976,0.4091651629986961,0.18200738288109242,0.15686466927119502,0.4539544370939232,0.9133126004674286,0.1283945809813339,0.6083333104891753 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.335888081844274,0.593779202436976,0.4091651629986961,0.18200738288109242,0.15686466927119502,0.4539544370939232,0.9133126004674286,0.1283945809813339,0.6083333104891753 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034962611286300893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3417,0.59400362,0.9091089,0.18200054,0.65689454,0.45392043,0.41353306,0.87158446,0.60810931 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.17278e-06 4.27232e-07 -3.77035e-06] (Cartesian), [-1.00932194e-06 -9.50182187e-07 -7.60919455e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.34168183827129,0.5940039844116937,0.4091081391751532,0.8179994352396269,0.6568937777624457,0.5460795438324398,0.41353230041616085,0.12841550823898998,0.6081085453320929 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.34168183827129,0.5940039844116937,0.4091081391751532,0.8179994352396269,0.6568937777624457,0.5460795438324398,0.41353230041616085,0.12841550823898998,0.6081085453320929 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034952997556217786 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3475,0.5942378,0.90904866,0.18199406,0.65692297,0.45388597,0.41375563,0.87156334,0.60787839 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.34748e+00 -1.17727e-06 -4.20763e-06] (Cartesian), [-9.99992321e-01 -9.99992484e-01 -8.48245576e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.34754342287052,0.5942336661718897,0.40904781566140835,0.8180060232143057,0.6569221175807418,0.5461141136148768,0.41375478265545107,0.12843674179677006,0.6078775400253524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.34754342287052,0.5942336661718897,0.40904781566140835,0.8180060232143057,0.6569221175807418,0.5461141136148768,0.41375478265545107,0.12843674179677006,0.6078775400253524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003494314900218009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3535,0.59446938,0.90898661,0.81801206,0.15695224,0.54614899,0.91398275,0.12845792,0.10764267 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12295e-05 -6.44559e-07 -1.11281e-05] (Cartesian), [-1.29974221e-06 -1.38883958e-06 -2.24091324e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.353474717250984,0.5944684553185866,0.4089843708135461,0.18198798840756666,0.15695000406030157,0.45385105843127227,0.9139805092441389,0.8715421217991797,0.10764043301417381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.353474717250984,0.5944684553185866,0.4089843708135461,0.18198798840756666,0.15695000406030157,0.45385105843127227,0.9139805092441389,0.8715421217991797,0.10764043301417381 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034933055511048297 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3595,0.5947126,0.4089227,0.18198222,0.15698242,0.45381555,0.91421461,0.12847934,0.60740194 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.98622e-06 -6.65531e-07 -2.29370e-05] (Cartesian), [-1.14863339e-06 -1.24056366e-06 -4.61374178e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.359477916286732,0.5947085408769911,0.40891808250313555,0.18198226224467853,0.15697780600086997,0.453815600203554,0.9142099991834309,0.12847938629412808,0.6073973278093416 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.359477916286732,0.5947085408769911,0.40891808250313555,0.18198226224467853,0.15697780600086997,0.453815600203554,0.9142099991834309,0.12847938629412808,0.6073973278093416 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034922706892116045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3656,0.59494836,0.90885677,0.18197687,0.65701347,0.45377954,0.41445137,0.87149909,0.60715611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03067e-05 1.38178e-06 -4.97709e+00] (Cartesian), [-2.52278198e-06 -2.33205439e-06 -9.99993565e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.365554873932055,0.5949542021225251,0.4088632005585997,0.8180230355652683,0.6570199031037376,0.5462203694848519,0.4144578046457237,0.12850081051805834,0.6071625467255903 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.365554873932055,0.5949542021225251,0.4088632005585997,0.8180230355652683,0.6570199031037376,0.5462203694848519,0.4144578046457237,0.12850081051805834,0.6071625467255903 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034912089860688537 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3717,0.59520766,0.40878859,0.18197198,0.15704552,0.45374301,0.91469332,0.12852261,0.60690484 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.37170e+00 -1.81170e-07 -2.49146e+00] (Cartesian), [-0.99999902 -0.99999904 -0.50000322] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.371708125308134,0.5952056379385986,0.90878536472486,0.8180280355154586,0.15704229671948378,0.5462570037682359,0.9146900957418995,0.8714774027751472,0.6069016139436179 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.371708125308134,0.5952056379385986,0.90878536472486,0.8180280355154586,0.15704229671948378,0.5462570037682359,0.9146900957418995,0.8714774027751472,0.6069016139436179 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034901191677541984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3779,0.59547142,0.90871809,0.18196755,0.65707857,0.45370593,0.41494065,0.87145554,0.60664795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.37788e+00 -1.13645e-06 -2.22737e-05] (Cartesian), [-9.99992768e-01 -9.99992925e-01 -4.46478189e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.37793992938192,0.5954631297486299,0.40871362022598423,0.8180325261791282,0.6570741072026318,0.5462941472761063,0.4149361875787074,0.12854454272214844,0.6066434888376331 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.37793992938192,0.5954631297486299,0.40871362022598423,0.8180325261791282,0.6570741072026318,0.5462941472761063,0.4149361875787074,0.12854454272214844,0.6066434888376331 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034889999133396947 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3843,0.59572057,0.9086451,0.18196362,0.65711267,0.45366828,0.41519361,0.87143353,0.60638523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.12533e-05 1.50817e-06 -4.99469e+00] (Cartesian), [-2.63876137e-06 -2.43105238e-06 -9.99992912e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.38425277051594,0.595726958560775,0.40865218349766064,0.8180362750188029,0.6571197548794008,0.5463316116250991,0.4152007026235238,0.12856636536458146,0.6063923144122867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.38425277051594,0.595726958560775,0.40865218349766064,0.8180362750188029,0.6571197548794008,0.5463316116250991,0.4152007026235238,0.12856636536458146,0.6063923144122867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034878497843220577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3906,0.59600029,0.90856944,0.18196022,0.65714786,0.45363005,0.41545246,0.87141137,0.60611641 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.39058e+00 -1.36707e-06 -5.00080e+00] (Cartesian), [-0.99999164 -0.99999183 -0.99999895] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.390649360011382,0.5959974062099911,0.40857048984349387,0.8180398740066618,0.6571489068025893,0.5463700429192523,0.41545350943046677,0.12858872089351092,0.6061174628784629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125056e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.390649360011382,0.5959974062099911,0.40857048984349387,0.8180398740066618,0.6571489068025893,0.5463700429192523,0.41545350943046677,0.12858872089351092,0.6061174628784629 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003486667385771139 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.3971,0.59627729,0.40849087,0.18195737,0.15718418,0.45359122,0.91571747,0.12861091,0.60584126 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.39708e+00 -4.57656e-07 -7.93219e-07] (Cartesian), [-9.99993757e-01 -9.99993820e-01 -1.58422058e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.397132157541998,0.5962748173273446,0.40849071528655445,0.18195740454794593,0.15718402443425017,0.45359125643516024,0.9157173097142448,0.12861094469599324,0.6058411056497328 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.397132157541998,0.5962748173273446,0.40849071528655445,0.18195740454794593,0.15718402443425017,0.45359125643516024,0.9157173097142448,0.12861094469599324,0.6058411056497328 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034854585481391234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4037,0.59655866,0.40840994,0.18195479,0.15722205,0.45355192,0.91598865,0.12863147,0.6055592 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.03540e-06 -2.12620e-07 -1.99554e-06] (Cartesian), [-4.65586355e-07 -4.94801189e-07 -3.98049519e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.403690832168838,0.5965588145912892,0.4084095385218862,0.18195480743020906,0.15722164727578747,0.4535519365787084,0.9159882530615664,0.1286314859014144,0.605558799624228 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.403690832168838,0.5965588145912892,0.4084095385218862,0.18195480743020906,0.15722164727578747,0.4535519365787084,0.9159882530615664,0.1286314859014144,0.605558799624228 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00348424076001125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4103,0.59685148,0.90832759,0.1819516,0.65726229,0.45351255,0.4162658,0.87135422,0.60526926 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.44678e-06 -8.96355e-08 -2.50986e+00] (Cartesian), [-2.84773498e-07 -2.97080102e-07 -5.00004889e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.410294271173768,0.5968484277791578,0.9083227016554494,0.18195161088222542,0.6572573984045389,0.45351255152739384,0.4162609077815762,0.8713542268195719,0.6052643679863148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.410294271173768,0.5968484277791578,0.9083227016554494,0.18195161088222542,0.6572573984045389,0.45351255152739384,0.4162609077815762,0.8713542268195719,0.6052643679863148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003483028505181803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4169,0.59714384,0.90824482,0.18194702,0.65730562,0.45347338,0.41654888,0.87134977,0.60497043 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.41689e+00 -4.54379e-07 -5.02610e+00] (Cartesian), [-0.99999667 -0.99999673 -0.99999933] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.416917773949725,0.597142981405991,0.4082454886668172,0.8180530137310951,0.6573062947238184,0.5465266478316533,0.41654954780657816,0.1286502584011519,0.6049711050569022 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.416917773949725,0.597142981405991,0.4082454886668172,0.8180530137310951,0.6573062947238184,0.5465266478316533,0.41654954780657816,0.1286502584011519,0.6049711050569022 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003481829621710788 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4235,0.59744762,0.90816206,0.18194051,0.65735247,0.4534346,0.41683818,0.87135713,0.60466186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.42348e+00 -1.28896e-06 -6.99580e-06] (Cartesian), [-9.99991786e-01 -9.99991963e-01 -1.39010052e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.423548446791388,0.5974424839485236,0.4081606712628014,0.8180595818504203,0.6573510833874461,0.5465654924848553,0.4168367933873276,0.1286429578585063,0.6046604721031685 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.423548446791388,0.5974424839485236,0.4081606712628014,0.8180595818504203,0.6573510833874461,0.5465654924848553,0.4168367933873276,0.1286429578585063,0.6046604721031685 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034806461372575864 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4302,0.59774383,0.90807935,0.1819318,0.65740302,0.45339623,0.41713425,0.87137684,0.60434282 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.19970e-06 -4.39339e-07 -2.51954e+00] (Cartesian), [-8.23949701e-07 -8.84126915e-07 -4.99995935e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.430183903138177,0.5977474549561717,0.9080834158372617,0.18193183048583927,0.6574070877140705,0.4533962553885803,0.4171383169394356,0.8713768705515601,0.6043468813087116 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.430183903138177,0.5977474549561717,0.9080834158372617,0.18193183048583927,0.6574070877140705,0.4533962553885803,0.4171383169394356,0.8713768705515601,0.6043468813087116 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003479476082188075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4368,0.59805851,0.90799641,0.18192082,0.65745732,0.45335824,0.41743776,0.87140857,0.60401266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.43679e+00 8.42461e-07 -2.52284e+00] (Cartesian), [-0.99999546 -0.99999534 -0.49999614] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.436828788120586,0.5980587109350952,0.9080002738238115,0.1819207643677767,0.6574611795000509,0.4533581820155397,0.4174416174109792,0.8714085148204863,0.6040165169434224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125057e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.436828788120586,0.5980587109350952,0.9080002738238115,0.1819207643677767,0.6574611795000509,0.4533581820155397,0.4174416174109792,0.8714085148204863,0.6040165169434224 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034783152822270027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4435,0.59837745,0.90791284,0.18190761,0.65751536,0.45332057,0.41774947,0.87145158,0.60367077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.86528e-06 1.93530e-07 -3.37902e-06] (Cartesian), [-4.71015413e-07 -4.44548969e-07 -6.68795957e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.443491410494135,0.598377227705971,0.40791217600698704,0.8180923793528172,0.6575146864075019,0.5466794119990926,0.4177487976254912,0.12854840633842246,0.6036701009454308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.443491410494135,0.598377227705971,0.40791217600698704,0.8180923793528172,0.6575146864075019,0.5466794119990926,0.4177487976254912,0.12854840633842246,0.6036701009454308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034771585290376125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4502,0.59870772,0.90782815,0.18189225,0.6575771,0.45328316,0.41807019,0.87150499,0.60331652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23597e-06 -4.76159e-07 -2.52962e+00] (Cartesian), [-9.42116983e-07 -1.00718317e-06 -5.00008111e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.45018147189955,0.5987040571616248,0.9078200387853839,0.18189228496395737,0.6575689938608327,0.4532831950090921,0.4180620828249073,0.871505025049442,0.6033084135633264 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.45018147189955,0.5987040571616248,0.9078200387853839,0.18189228496395737,0.6575689938608327,0.4532831950090921,0.4180620828249073,0.871505025049442,0.6033084135633264 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034760008239301506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4569,0.59903747,0.40774183,0.81812519,0.65764252,0.54675413,0.41840073,0.12843205,0.60294935 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.45690e+00 -1.94919e-07 -5.06599e+00] (Cartesian), [-0.99999891 -0.99999894 -0.9999923 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.456909098815236,0.5990402609845049,0.4077495326899947,0.8181252071470431,0.6576502220514144,0.5467541395538877,0.4184084319157999,0.1284320612331651,0.6029570580526051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.456909098815236,0.5990402609845049,0.4077495326899947,0.8181252071470431,0.6576502220514144,0.5467541395538877,0.4184084319157999,0.1284320612331651,0.6029570580526051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003474835497646667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4637,0.59938325,0.40765328,0.18185552,0.15771169,0.45320878,0.91874207,0.12836026,0.60256835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94785e-06 -3.74328e-07 -5.07299e+00] (Cartesian), [-7.95366584e-07 -8.46436157e-07 -9.99993649e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.463684251274275,0.5993869890047634,0.407659632745931,0.1818555496374221,0.1577180413235708,0.4532088026383646,0.9187484255457576,0.12836028806614125,0.6025746988407028 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.463684251274275,0.5993869890047634,0.407659632745931,0.1818555496374221,0.1577180413235708,0.4532088026383646,0.9187484255457576,0.12836028806614125,0.6025746988407028 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003473658184467119 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4705,0.59975208,0.90756199,0.18183439,0.65778462,0.4531717,0.41909505,0.87171968,0.60217288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.47049e+00 -3.94478e-07 -2.30278e-05] (Cartesian), [-9.99996845e-01 -9.99996898e-01 -4.53289532e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.470516499421171,0.5997453184727931,0.4075574599636673,0.8181656410045085,0.6577800830434102,0.5468283289481736,0.4190905165997727,0.12828034759027193,0.6021683436851493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.470516499421171,0.5997453184727931,0.4075574599636673,0.8181656410045085,0.6577800830434102,0.5468283289481736,0.4190905165997727,0.12828034759027193,0.6021683436851493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034724643112098706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4774,0.60011324,0.90746724,0.81818852,0.15786141,0.54686537,0.91946057,0.12819276,0.10176215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.47739e+00 -4.14745e-07 -2.54368e+00] (Cartesian), [-0.99999698 -0.99999704 -0.49999265] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.477415345577802,0.600116256134573,0.9074745837955134,0.8181885487920806,0.15786875512894238,0.5468653945162831,0.919467914610026,0.1281927864361391,0.10176949997939921 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.477415345577802,0.600116256134573,0.9074745837955134,0.8181885487920806,0.15786875512894238,0.5468653945162831,0.919467914610026,0.1281927864361391,0.10176949997939921 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034712450783142288 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4844,0.6005021,0.90736885,0.18178703,0.65794209,0.45309751,0.41983993,0.87190206,0.60133491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.81971e-06 -3.03207e-07 -2.54746e+00] (Cartesian), [-5.47435203e-07 -5.88700788e-07 -5.00003027e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.484389263651861,0.6005015797383764,0.9073658188051696,0.18178705011208487,0.6579390624433823,0.4530975326915601,0.419836901671474,0.8719020787872668,0.6013318793806453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.484389263651861,0.6005015797383764,0.9073658188051696,0.18178705011208487,0.6579390624433823,0.4530975326915601,0.419836901671474,0.8719020787872668,0.6013318793806453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034699984366515853 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.4914,0.60090209,0.40726574,0.18176098,0.1580269,0.45306033,0.92023401,0.12799626,0.60089039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.49138e+00 1.57053e-06 -5.10249e+00] (Cartesian), [-0.99999212 -0.9999919 -0.99999245] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.491447849441672,0.6009020625392667,0.40727328642144833,0.1817608712134403,0.15803444873398487,0.4530602258704533,0.9202415557417463,0.12799614947214333,0.6008979413722906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.491447849441672,0.6009020625392667,0.40727328642144833,0.1817608712134403,0.15803444873398487,0.4530602258704533,0.9202415557417463,0.12799614947214333,0.6008979413722906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034686086392927595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.499,0.60124721,0.90717263,0.18172748,0.65808165,0.4530238,0.42066625,0.87211216,0.60043443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03267e-05 1.56763e-06 -1.12745e-05] (Cartesian), [-2.49816266e-06 -2.28517845e-06 -2.20637006e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.498954829658773,0.6012476808432091,0.40717042593213515,0.8182724088193798,0.6580794446718372,0.5469760968997396,0.4206640397215651,0.12788773064061681,0.6004322253629717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125053e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.498954829658773,0.6012476808432091,0.40717042593213515,0.8182724088193798,0.6580794446718372,0.5469760968997396,0.4206640397215651,0.12788773064061681,0.6004322253629717 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003467042335737681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.507,0.6015164,0.90709406,0.18168476,0.65809699,0.45298812,0.42114435,0.87222725,0.59996719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.50699e+00 -4.63522e-07 -5.11708e+00] (Cartesian), [-0.99999652 -0.99999659 -0.99998786] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.507019317602653,0.6015199808752805,0.4071061906863598,0.8183152759745559,0.658109123468021,0.5470119084832664,0.42115648285446383,0.12777278485007437,0.5999793202122756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125052e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.507019317602653,0.6015199808752805,0.4071061906863598,0.8183152759745559,0.658109123468021,0.5470119084832664,0.42115648285446383,0.12777278485007437,0.5999793202122756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003465431545408844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5152,0.60180618,0.90701018,0.18164052,0.65811676,0.45295253,0.42164177,0.87234867,0.59947795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.51520e+00 -3.31242e-08 -2.56223e+00] (Cartesian), [-0.99999994 -0.99999995 -0.49999176] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.515200468835662,0.6018113722181488,0.9070184238178403,0.1816405191289826,0.6581249984304609,0.45295252923572965,0.42165001540428104,0.8723486759360517,0.5994861931028503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125057e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.515200468835662,0.6018113722181488,0.9070184238178403,0.1816405191289826,0.6581249984304609,0.45295252923572965,0.42165001540428104,0.8723486759360517,0.5994861931028503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00346376951452483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5235,0.60212354,0.90692038,0.81840534,0.15814098,0.54708311,0.92216029,0.12752364,0.09896515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.52350e+00 2.45885e-07 -5.13220e+00] (Cartesian), [-0.99999879 -0.99999876 -0.99999876] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.523510460919702,0.602123548853505,0.4069216190072731,0.18159464631152214,0.15814221644335902,0.45291687097553734,0.9221615281534854,0.8724763441145866,0.0989663909635663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.523510460919702,0.602123548853505,0.4069216190072731,0.18159464631152214,0.15814221644335902,0.45291687097553734,0.9221615281534854,0.8724763441145866,0.0989663909635663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003462046938209265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.532,0.60246132,0.40682381,0.18154725,0.15816969,0.45288123,0.92270207,0.12738976,0.59842685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66589e-05 -1.07828e-06 -2.38006e-05] (Cartesian), [-1.87956215e-06 -2.02549463e-06 -4.63033088e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.53196302186964,0.6024581928977746,0.40681918300506226,0.18154731836379684,0.15816505784464274,0.4528813044147355,0.9226974359137203,0.1273898379579151,0.5984222171043074 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.53196302186964,0.6024581928977746,0.40681918300506226,0.18154731836379684,0.15816505784464274,0.4528813044147355,0.9226974359137203,0.1273898379579151,0.5984222171043074 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003460253907544649 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5406,0.60281479,0.40671952,0.18149831,0.15820302,0.45284555,0.92326946,0.12724975,0.59786088 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20024e-05 -7.36778e-07 -5.14840e+00] (Cartesian), [-1.35553209e-06 -1.45514577e-06 -9.99998978e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.540573184261438,0.60281729944638,0.4067205440370161,0.18149835944931356,0.15820404312913738,0.45284560116607575,0.9232704865554411,0.12724979853891188,0.597861902578301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.540573184261438,0.60281729944638,0.4067205440370161,0.18149835944931356,0.15820404312913738,0.45284560116607575,0.9232704865554411,0.12724979853891188,0.597861902578301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034583783899120534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5494,0.60320022,0.40660638,0.81855207,0.65824107,0.54719015,0.42386524,0.12710364,0.59726477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88626e-05 -1.09432e-06 -2.57850e+00] (Cartesian), [-2.13241684e-06 -2.28021881e-06 -4.99999969e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5493575819765,0.6032032542614563,0.9066064155513249,0.1814480080150843,0.6582411012527303,0.45280992855942176,0.42386526622306353,0.8728964321103769,0.5972648022057885 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5493575819765,0.6032032542614563,0.9066064155513249,0.1814480080150843,0.6582411012527303,0.45280992855942176,0.42386526622306353,0.8728964321103769,0.5972648022057885 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034564071629406235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5583,0.60362455,0.90648318,0.81860401,0.15828333,0.54722589,0.92449257,0.12695155,0.096636251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.55828e+00 -1.09748e-06 -2.58302e+00] (Cartesian), [-0.99999275 -0.99999289 -0.50000729] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.558341450759839,0.6036175043122517,0.9064758965771937,0.818604086030452,0.15827604035769838,0.5472259659431369,0.9244852793978919,0.12695162554092954,0.09662896316840053 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.558341450759839,0.6036175043122517,0.9064758965771937,0.818604086030452,0.15827604035769838,0.5472259659431369,0.9244852793978919,0.12695162554092954,0.09662896316840053 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003454323601685058 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5675,0.60407353,0.40634805,0.18134294,0.15833115,0.45273825,0.92515485,0.12679367,0.59597118 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.56749e+00 -8.11709e-07 -2.58772e+00] (Cartesian), [-0.99999499 -0.9999951 -0.50000769] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.567532437536535,0.604066621635581,0.9063403600989728,0.8186571193337187,0.15832346195945912,0.547261803426599,0.9251471581633692,0.8732063860744821,0.5959634905700635 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.567532437536535,0.604066621635581,0.9063403600989728,0.8186571193337187,0.15832346195945912,0.547261803426599,0.9251471581633692,0.8732063860744821,0.5959634905700635 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034521059844728184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.577,0.60454704,0.90619909,0.18128872,0.65838327,0.45270224,0.42585659,0.87336946,0.59526699 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15374e-05 7.55264e-07 -5.18519e+00] (Cartesian), [-1.39599949e-06 -1.29431985e-06 -9.99994208e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.576974361333946,0.6045511872642698,0.4062048800633766,0.8187112317065712,0.6583890573899751,0.5472977061323119,0.42586238408615573,0.1266304848743575,0.5952727784486143 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.576974361333946,0.6045511872642698,0.4062048800633766,0.8187112317065712,0.6583890573899751,0.5472977061323119,0.42586238408615573,0.1266304848743575,0.5952727784486143 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034497265300657185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5867,0.60507529,0.40603345,0.18123378,0.15843964,0.45266588,0.92660272,0.12646334,0.59451969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.58670e+00 -7.23461e-08 -2.59779e+00] (Cartesian), [-0.99999974 -0.99999975 -0.49999687] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.586702205517513,0.6050765888088023,0.9060365795510856,0.8187662240111819,0.15844277044152077,0.5473341251929935,0.9266058448870327,0.8735366618567,0.5945228167176924 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.586702205517513,0.6050765888088023,0.9060365795510856,0.8187662240111819,0.15844277044152077,0.5473341251929935,0.9266058448870327,0.8735366618567,0.5945228167176924 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034471430278008065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.5968,0.60564396,0.405847,0.18117875,0.15849871,0.45262866,0.92739942,0.12629519,0.59372607 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.99340e-06 -5.16456e-07 -5.20659e+00] (Cartesian), [-1.01145129e-06 -1.08082053e-06 -9.99994236e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.596779752815817,0.6056477144518242,0.4058527684347981,0.1811787867162388,0.15850447625996988,0.452628695541988,0.9274051884602879,0.12629522008066263,0.5937318308094286 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.596779752815817,0.6056477144518242,0.4058527684347981,0.1811787867162388,0.15850447625996988,0.452628695541988,0.9274051884602879,0.12629522008066263,0.5937318308094286 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034442729754657463 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6073,0.60627607,0.40563205,0.8188743,0.65855578,0.547411,0.42825415,0.12613617,0.59288593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.60728e+00 -1.21810e-06 -1.64915e-05] (Cartesian), [-9.99992313e-01 -9.99992476e-01 -3.16028041e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.607345460897056,0.6062689221836527,0.4056288877285974,0.8188743821974819,0.6585526181023851,0.5474110782658994,0.42825098935112904,0.12613624795570189,0.5928827686695426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.607345460897056,0.6062689221836527,0.4056288877285974,0.8188743821974819,0.6585526181023851,0.5474110782658994,0.42825098935112904,0.12613624795570189,0.5928827686695426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003419669238053414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6557,0.60612082,0.90405623,0.18216312,0.65730889,0.45213633,0.42944893,0.87055424,0.59346332 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.65568e+00 -1.39810e-06 -5.24639e+00] (Cartesian), [-0.99999186 -0.99999205 -0.99999561] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.655749660912562,0.6061188494966996,0.40406061546322203,0.817836972265456,0.6573132752877116,0.5478637635026294,0.429453315687532,0.12944584864093725,0.5934677065180254 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.655749660912562,0.6061188494966996,0.40406061546322203,0.817836972265456,0.6573132752877116,0.5478637635026294,0.429453315687532,0.12944584864093725,0.5934677065180254 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034148620072078843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6689,0.60691668,0.90361822,0.18222415,0.6573745,0.45206992,0.43039024,0.87052564,0.59260238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.66890e+00 -1.57568e-07 -1.06380e-05] (Cartesian), [-9.99999471e-01 -9.99999492e-01 -2.02194212e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.668904498577719,0.6069138505296692,0.4036162020510372,0.817775858361032,0.6573724819176001,0.5479300870605452,0.4303882222759323,0.1294743737717632,0.5926003616163289 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+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, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.668904498577719,0.6069138505296692,0.4036162020510372,0.817775858361032,0.6573724819176001,0.5479300870605452,0.4303882222759323,0.1294743737717632,0.5926003616163289 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003409627371557163 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6822,0.60789892,0.90309744,0.18230617,0.65749432,0.45200097,0.43140314,0.87049596,0.59164327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.68220e+00 -2.14294e-07 -1.86064e-05] (Cartesian), [-9.99998863e-01 -9.99998892e-01 -3.52536699e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.68220974375758,0.6078938449330821,0.4030939104516116,0.8176938481280148,0.6574907972323394,0.5479990416738374,0.4313996117486092,0.12950405923423264,0.5916397426124749 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.68220974375758,0.6078938449330821,0.4030939104516116,0.8176938481280148,0.6574907972323394,0.5479990416738374,0.4313996117486092,0.12950405923423264,0.5916397426124749 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034015857269875703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6837,0.61190506,0.90300136,0.81694487,0.15919562,0.54829108,0.93186355,0.12990231,0.089513588 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.68369e+00 7.29379e-07 -5.31359e+00] (Cartesian), [-0.99999605 -0.99999595 -0.99999442] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.683724752072326,0.6119055819933378,0.40300693601437176,0.18305508140906762,0.15920120113945435,0.45170886904625845,0.9318691248931019,0.8700976385154314,0.08951916719001907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125053e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.683724752072326,0.6119055819933378,0.40300693601437176,0.18305508140906762,0.15920120113945435,0.45170886904625845,0.9318691248931019,0.8700976385154314,0.08951916719001907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003322480050733958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6468,0.64265393,0.90485241,0.18342802,0.66516753,0.45218648,0.45439765,0.87554032,0.56039056 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.23986e-05 1.52101e-06 -1.74490e-05] (Cartesian), [-2.69196576e-06 -2.48884771e-06 -3.14008061e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.646750225262087,0.6426534331134537,0.4048492711832745,0.8165718753594605,0.6651643945553003,0.5478134218688963,0.4543945054471017,0.1244595737213705,0.5603874156351436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.646750225262087,0.6426534331134537,0.4048492711832745,0.8165718753594605,0.6651643945553003,0.5478134218688963,0.4543945054471017,0.1244595737213705,0.5603874156351436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033159989251177846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.6663,0.64380416,0.9029115,0.81641284,0.16519065,0.54796746,0.95523042,0.1246792,0.060181629 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.66628e+00 1.11001e-06 -5.57938e+00] (Cartesian), [-0.99999304 -0.99999289 -0.99998944] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.666340935564909,0.6438056082117022,0.40292205375581647,0.18358708783995953,0.16520120980671127,0.452032466755069,0.9552409799768273,0.875320721254369,0.06019218552467698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.666340935564909,0.6438056082117022,0.40292205375581647,0.18358708783995953,0.16520120980671127,0.452032466755069,0.9552409799768273,0.875320721254369,0.06019218552467698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033083442788837333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.688,0.64513122,0.90071666,0.81620982,0.16521933,0.54814333,0.95618074,0.12493677,0.059934251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96853e-05 1.17409e-06 -2.80244e+00] (Cartesian), [-2.34383790e-06 -2.18779173e-06 -4.99996579e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.687956254919191,0.645136576398376,0.9007200786250744,0.8162097437747721,0.16522275041287182,0.5481432533764891,0.9561841620487752,0.12493669144725124,0.05993767255368576 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.687956254919191,0.645136576398376,0.9007200786250744,0.8162097437747721,0.16522275041287182,0.5481432533764891,0.9561841620487752,0.12493669144725124,0.05993767255368576 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003298990080675141 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.7124,0.64672191,0.89817652,0.18405866,0.66525774,0.4516491,0.45729746,0.87475005,0.55962583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.71239e+00 -3.22550e-07 -5.63449e+00] (Cartesian), [-0.99999754 -0.99999758 -0.99999329] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.712411266222754,0.6467242683495469,0.3981832301802477,0.8159413620209437,0.6652644479845109,0.5483509223808436,0.45730417060426687,0.12524996789825416,0.5596325407847407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+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, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.712411266222754,0.6467242683495469,0.3981832301802477,0.8159413620209437,0.6652644479845109,0.5483509223808436,0.45730417060426687,0.12524996789825416,0.5596325407847407 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032868743660235877 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.7413,0.64872502,0.39511139,0.18443731,0.16531738,0.45139025,0.95867886,0.12565469,0.5592065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.74129e+00 4.83780e-07 -5.67068e+00] (Cartesian), [-0.99999656 -0.9999965 -0.99998837] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.741320334434096,0.6487287687767465,0.39512302796144017,0.18443728017200028,0.1653290144237416,0.45139022131595335,0.9586904952575201,0.12565465896373318,0.5592181366588813 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.741320334434096,0.6487287687767465,0.39512302796144017,0.18443728017200028,0.1653290144237416,0.45139022131595335,0.9586904952575201,0.12565465896373318,0.5592181366588813 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003268995651758903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.7791,0.65162716,0.89102537,0.18505586,0.66544467,0.45102509,0.46060496,0.87374774,0.55851512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.77910e+00 -1.08963e-07 -1.17796e-05] (Cartesian), [-9.99999352e-01 -9.99999366e-01 -2.05912752e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.779105629820444,0.6516239314175889,0.39102331411589963,0.8149441512401855,0.6654426072644963,0.5489749125142183,0.46060290534620085,0.1262522654841152,0.5585130585596152 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=8.779105629820444,0.6516239314175889,0.39102331411589963,0.8149441512401855,0.6654426072644963,0.5489749125142183,0.46060290534620085,0.1262522654841152,0.5585130585596152 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030183010557536874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.2477,0.67080463,0.84046973,0.8011103,0.17557646,0.55499119,0.98218156,0.13709318,0.043658605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.24769e+00 1.64283e-07 -8.54693e-06] (Cartesian), [-9.99997451e-01 -9.99997430e-01 -1.37778559e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.24771367099278,0.6708016688233303,0.34046835451047563,0.19888968543601487,0.1755750834480545,0.44500880244312224,0.9821801848523044,0.862906810500484,0.04365722721152698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.24771367099278,0.6708016688233303,0.34046835451047563,0.19888968543601487,0.1755750834480545,0.44500880244312224,0.9821801848523044,0.862906810500484,0.04365722721152698 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only