INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433656343394638,0.39624875414082084,0.4299807271410236,80.47641853175381,0.4232909146746824,0.38130934466328426,0.20094454229156128,0.08070228555689307,0.9031098817950176,0.9161500887038969,0.4071336248213471,0.28232009131276503,0.9033308351594779,0.2961039144108071 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0002891595099695889 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=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433656343394638,0.39624875414082084,0.4299807271410236,80.47641853175381,0.4232909146746824,0.38130934466328426,0.20094454229156128,0.08070228555689307,0.9031098817950176,0.9161500887038969,0.4071336248213471,0.28232009131276503,0.9033308351594779,0.2961039144108071 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038534909883294 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4223,0.39640002,0.43008851,80.4751,0.57675528,0.61863268,0.20083893,0.9193002,0.59683208,0.41600202,0.59267851,0.71772666,0.90319046,0.70400984 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71115e+00 -2.26390e+00 -1.90098e-04] (Cartesian), [ 5.54023149e-06 -1.00000430e+00 -1.47537603e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.422311739748372,0.39639571528561773,0.4300876741290506,80.47513842620685,0.4232398010846514,0.38136794129244556,0.20083401064395354,0.08069832412388478,0.9031685365931554,0.9159970939287789,0.4073200146729441,0.28227395628312846,0.9031855345288727,0.295988680985678 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.47160232e-17 2.03669013e-17] [ 0.00000000e+00 1.00000000e+00 -1.03199057e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.422311739748372,0.39639571528561773,0.4300876741290506,80.47513842620685,0.4232398010846514,0.38136794129244556,0.20083401064395354,0.08069832412388478,0.9031685365931554,0.9159970939287789,0.4073200146729441,0.28227395628312846,0.9031855345288727,0.295988680985678 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003853691383814959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4209,0.39641359,0.43009745,80.4751,0.57676048,0.61862588,0.20082608,0.91930081,0.59682523,0.41598443,0.59265622,0.7177325,0.90317315,0.70402445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22336e+01 -6.70586e-07 -4.84478e+00] (Cartesian), [-0.99999997 -1.00000027 -0.99998443] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.420935998853492,0.3964135207782109,0.4301003395305282,80.47509225075623,0.4232393704456219,0.3813739978020678,0.20082593102962634,0.08071475893650293,0.9031746501136502,0.9159842853730514,0.407359349929304,0.2822673830588822,0.903173002536362,0.29599112014328455 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.15765986e-16 -2.33762953e-18] [ 0.00000000e+00 1.00000000e+00 -1.07413732e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.420935998853492,0.3964135207782109,0.4301003395305282,80.47509225075623,0.4232393704456219,0.3813739978020678,0.20082593102962634,0.08071475893650293,0.9031746501136502,0.9159842853730514,0.407359349929304,0.2822673830588822,0.903173002536362,0.29599112014328455 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038539163117473664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4194,0.39643064,0.43011892,80.4749,0.57676675,0.61861833,0.20081195,0.91930171,0.59681759,0.41596435,0.59263134,0.71773907,0.90315438,0.70404039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.116 -2.2635 -2.42226] (Cartesian), [-3.37412055e-06 -9.99996834e-01 -5.00010937e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.419393751322273,0.3964334450561225,0.43011483438137876,80.47492992771613,0.5767700185586195,0.3813815649536545,0.799191320486099,0.08068735590317688,0.9031823056865496,0.08403891689295086,0.40735772146755056,0.2822608270809348,0.096848894644668,0.29594867083241105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.16562567e-16 1.43928348e-17] [ 0.00000000e+00 -1.00000000e+00 -2.03186456e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.419393751322273,0.3964334450561225,0.43011483438137876,80.47492992771613,0.5767700185586195,0.3813815649536545,0.799191320486099,0.08068735590317688,0.9031823056865496,0.08403891689295086,0.40735772146755056,0.2822608270809348,0.096848894644668,0.29594867083241105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003854167972222238 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4177,0.39645463,0.43013041,80.4747,0.57677377,0.61860989,0.20079617,0.91930271,0.59680905,0.41594186,0.59260348,0.71774643,0.90313344,0.70405819 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06261e-01 -2.10075e-08 -2.42172e+00] (Cartesian), [-1.40247027e-06 -1.41175208e-06 -5.00002239e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.417666301677388,0.39645575385782944,0.4301310711995094,80.4747472843875,0.5767737636291514,0.38138870473116193,0.7992038259084355,0.08069505259236398,0.9031895437047044,0.08405813739487285,0.4073942790551346,0.2822521648308003,0.09686655635318847,0.2959395692904967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.06393885e-18 -9.88312357e-18] [ 0.00000000e+00 1.00000000e+00 -9.88312357e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.417666301677388,0.39645575385782944,0.4301310711995094,80.4747472843875,0.5767737636291514,0.38138870473116193,0.7992038259084355,0.08069505259236398,0.9031895437047044,0.08405813739487285,0.4073942790551346,0.2822521648308003,0.09686655635318847,0.2959395692904967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385444913902156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4157,0.39648029,0.43015321,80.4745,0.57678185,0.61860048,0.20077882,0.91930382,0.59679947,0.41591648,0.59257214,0.71775472,0.90311035,0.70407792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14157e+01 -1.03839e-06 -5.92530e-04] (Cartesian), [-9.99996788e-01 -9.99997247e-01 -5.08468735e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.415729928652743,0.3964810306380089,0.43014915846551016,80.47448282957942,0.4232179228739431,0.3814024999463812,0.20077858636274717,0.08069109270548092,0.9032035101346823,0.9159162472473753,0.4074227794076173,0.28224826502292344,0.9031101171235704,0.2959169995448909 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.79528055e-17 4.61215473e-17] [0.00000000e+00 1.00000000e+00 4.48818389e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.415729928652743,0.3964810306380089,0.43014915846551016,80.47448282957942,0.4232179228739431,0.3814024999463812,0.20077858636274717,0.08069109270548092,0.9032035101346823,0.9159162472473753,0.4074227794076173,0.28224826502292344,0.9031101171235704,0.2959169995448909 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003854763428405382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4136,0.39650943,0.43017102,80.4742,0.57679066,0.61858983,0.20075915,0.91930526,0.59678883,0.41588827,0.59253736,0.71776388,0.90308447,0.70410008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06145e-01 -9.36381e-07 -2.42109e+00] (Cartesian), [-9.22128654e-07 -1.33594558e-06 -5.00006936e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.413568020259273,0.3965088700413726,0.43016933337250796,80.47422066441386,0.5767904527175135,0.3814090448021381,0.7992406433909671,0.08068780311344548,0.9032100448080045,0.08411152436774068,0.40745570675893994,0.2822349919245897,0.09691531938128978,0.2958929868701625 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.18784309e-07 1.00000010e+00 -8.30920076e-09] [ 1.00000042e+00 2.18784309e-07 4.55271053e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.413568020259273,0.3965088700413726,0.43016933337250796,80.47422066441386,0.5767904527175135,0.3814090448021381,0.7992406433909671,0.08068780311344548,0.9032100448080045,0.08411152436774068,0.40745570675893994,0.2822349919245897,0.09691531938128978,0.2958929868701625 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385511460164142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4111,0.39654372,0.43019516,80.474,0.57680057,0.61857808,0.20073731,0.91930668,0.5967769,0.41585667,0.59249837,0.71777418,0.90305557,0.70412478 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14111e+01 1.13580e-06 -7.25851e-04] (Cartesian), [-9.99996130e-01 -9.99995628e-01 -2.01988513e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.411145403276164,0.396540130934568,0.43019208091419253,80.47395197377568,0.4231996832195122,0.3814260404426535,0.20073756157811273,0.08069129996650637,0.9032272159684125,0.9158569220143291,0.4074996127666446,0.28222993792973017,0.9030558216872298,0.2958732013095373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.36348795e-17 -1.68088095e-17] [ 0.00000000e+00 1.00000000e+00 1.38655833e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.411145403276164,0.396540130934568,0.43019208091419253,80.47395197377568,0.4231996832195122,0.3814260404426535,0.20073756157811273,0.08069129996650637,0.9032272159684125,0.9158569220143291,0.4074996127666446,0.28222993792973017,0.9030558216872298,0.2958732013095373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385550636646607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4084,0.39657621,0.43021808,80.4737,0.57681179,0.61856501,0.20071299,0.91930823,0.5967636,0.41582132,0.59245479,0.71778569,0.9030235,0.70415225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22203e+01 -3.30638e-08 -4.84127e+00] (Cartesian), [-0.99999192 -0.99999193 -0.99999719] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.408437153695145,0.3965750065066093,0.43021747359700707,80.47365189384195,0.423188199918921,0.38144306222550894,0.20071298450823447,0.0806945846994016,0.903244472113141,0.9158213104465245,0.4075480209706057,0.28222237855585086,0.90302349008821,0.29585056487580097 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.55662599e-17 -1.79740473e-17] [ 0.00000000e+00 -1.00000000e+00 -1.24930570e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.408437153695145,0.3965750065066093,0.43021747359700707,80.47365189384195,0.423188199918921,0.38144306222550894,0.20071298450823447,0.0806945846994016,0.903244472113141,0.9158213104465245,0.4075480209706057,0.28222237855585086,0.90302349008821,0.29585056487580097 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038559438127994503 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4054,0.39661038,0.43024357,80.4733,0.57682432,0.61855049,0.20068597,0.9193099,0.59674876,0.41578174,0.59240602,0.71779859,0.90298788,0.70418279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.51448 2.26175 -4.83992] (Cartesian), [-9.99995232e-01 -5.16785134e-06 -9.99990281e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.405406584614644,0.3966140891571054,0.43024594607713246,80.47332223052257,0.42317070763756004,0.38144931226691914,0.20068100583720647,0.08069981782529068,0.9032510446321471,0.9157767686418696,0.4076036956391005,0.28220120608252275,0.9029829115372061,0.2958269265410478 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.64731449e-16 -1.73609909e-18] [ 0.00000000e+00 1.00000000e+00 -4.30633142e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.405406584614644,0.3966140891571054,0.43024594607713246,80.47332223052257,0.42317070763756004,0.38144931226691914,0.20068100583720647,0.08069981782529068,0.9032510446321471,0.9157767686418696,0.4076036956391005,0.28220120608252275,0.9029829115372061,0.2958269265410478 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385643139221068 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.402,0.39665848,0.43027539,80.473,0.57683836,0.61853434,0.20065596,0.91931173,0.5967322,0.41573751,0.59235158,0.717813,0.90294834,0.70421675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22136e+01 1.59441e-08 -4.83938e+00] (Cartesian), [-1.00000038 -1.00000037 -0.99998627] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.402019985765643,0.396657714345908,0.4302777470331739,80.47295209447122,0.42316164439830994,0.38146528649373423,0.20065596091037896,0.08070200463614796,0.9032674253346351,0.9157375142927504,0.4076621551808983,0.28218661930987055,0.9029483430729901,0.2957969795022528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.98242795e-17 1.38621582e-18] [ 0.00000000e+00 1.00000000e+00 -1.18966109e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.402019985765643,0.396657714345908,0.4302777470331739,80.47295209447122,0.42316164439830994,0.38146528649373423,0.20065596091037896,0.08070200463614796,0.9032674253346351,0.9157375142927504,0.4076621551808983,0.28218661930987055,0.9029483430729901,0.2957969795022528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038569745907147427 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3982,0.39671176,0.43031356,80.4725,0.57685412,0.61851642,0.20062266,0.91931372,0.59671375,0.41568807,0.59229079,0.7178291,0.90290454,0.70425445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22096e+01 2.32210e-06 -4.83835e+00] (Cartesian), [-1.00000023 -0.9999992 -0.99999732] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.398236961973613,0.39670639474829233,0.43031328077437114,80.47253950640425,0.42314639560651335,0.38148386680497337,0.20062317646872546,0.08068896143995463,0.9032865304518796,0.9156885842707911,0.4077118829707991,0.28217118594677526,0.9029050567366983,0.29574822873156226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.09853672e-17 7.81235613e-18] [ 0.00000000e+00 1.00000000e+00 -1.99432195e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.398236961973613,0.39670639474829233,0.43031328077437114,80.47253950640425,0.42314639560651335,0.38148386680497337,0.20062317646872546,0.08068896143995463,0.9032865304518796,0.9156885842707911,0.4077118829707991,0.28217118594677526,0.9029050567366983,0.29574822873156226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003857578977571489 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.394,0.39676145,0.43034931,80.4721,0.57687175,0.61849653,0.20058578,0.91931581,0.59669326,0.41563284,0.59222288,0.71784705,0.90285614,0.7042962 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22051e+01 1.76648e-07 -4.83707e+00] (Cartesian), [-0.99999785 -0.99999778 -0.99998317] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.394014499523255,0.3967606302031664,0.4303529046669087,80.47209289073653,0.4231282875486724,0.38150565607683173,0.20058581900384395,0.08070101828778498,0.9033089265228507,0.9156328799687339,0.40779395474397484,0.28215513179127116,0.9028561791462334,0.2957206346423984 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.24665211e-17 -7.32460548e-18] [ 0.00000000e+00 1.00000000e+00 -1.28136094e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.394014499523255,0.3967606302031664,0.4303529046669087,80.47209289073653,0.4231282875486724,0.38150565607683173,0.20058581900384395,0.08070101828778498,0.9033089265228507,0.9156328799687339,0.40779395474397484,0.28215513179127116,0.9028561791462334,0.2957206346423984 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038582512082243007 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3893,0.39681982,0.4303952,80.4716,0.57689153,0.61847453,0.20054497,0.91931811,0.59667045,0.4155712,0.59214723,0.71786709,0.90280265,0.70434248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.5055 2.25975 -4.83506] (Cartesian), [-9.99998584e-01 -2.04715511e-06 -9.99992332e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.389302541533231,0.39682110781677066,0.4303971511837262,80.47159340787152,0.42310674086112376,0.38152515120868635,0.20054323846179797,0.08068956241992442,0.9033292373725903,0.9155694662386742,0.407860435817192,0.2821325960432226,0.9028009135687698,0.2956651864487516 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.50597467e-16 -4.94733809e-18] [ 0.00000000e+00 1.00000000e+00 1.15275317e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.389302541533231,0.39682110781677066,0.4303971511837262,80.47159340787152,0.42310674086112376,0.38152515120868635,0.20054323846179797,0.08068956241992442,0.9033292373725903,0.9155694662386742,0.407860435817192,0.2821325960432226,0.9028009135687698,0.2956651864487516 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038589977340358996 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.384,0.39689037,0.43044624,80.471,0.57691384,0.61845018,0.20049998,0.91932079,0.59664509,0.41550235,0.5920631,0.71788941,0.90274382,0.70439371 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21945e+01 7.14586e-08 -4.83426e+00] (Cartesian), [-0.99999189 -0.99999186 -0.99999309] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.384049258935372,0.3968885838952912,0.43044633148516287,80.47099271348871,0.42308618034683854,0.38155795134659254,0.20049999943604127,0.08068611987222929,0.9033630394955581,0.9155023682188791,0.40794380986612944,0.28211871412814316,0.902743834152637,0.29561319962859667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.39241323e-16 -4.78419678e-17] [ 0.00000000e+00 1.00000000e+00 1.89180097e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.384049258935372,0.3968885838952912,0.43044633148516287,80.47099271348871,0.42308618034683854,0.38155795134659254,0.20049999943604127,0.08068611987222929,0.9033630394955581,0.9155023682188791,0.40794380986612944,0.28211871412814316,0.902743834152637,0.29561319962859667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038598262088388553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3782,0.39696085,0.43049867,80.4704,0.57693836,0.61842338,0.20045027,0.91932314,0.59661691,0.41542588,0.59196925,0.7179143,0.90267883,0.70445022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.10208e-01 -1.44673e-06 -4.83081e+00] (Cartesian), [-2.48307380e-07 -8.88917028e-07 -9.99990319e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.378194370259486,0.3969635758648079,0.4305013391437696,80.47038694138396,0.42306132236062477,0.38157605280210216,0.2004499474084744,0.08068653695454087,0.9033825211995705,0.9154255577075467,0.40804043586073524,0.28208513606656616,0.902678509421403,0.295559464329993 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.35372501e-17 -1.13725757e-20] [ 0.00000000e+00 1.00000000e+00 -2.89355249e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.378194370259486,0.3969635758648079,0.4305013391437696,80.47038694138396,0.42306132236062477,0.38157605280210216,0.2004499474084744,0.08068653695454087,0.9033825211995705,0.9154255577075467,0.40804043586073524,0.28208513606656616,0.902678509421403,0.295559464329993 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003860742817112177 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3717,0.39704706,0.43056007,80.4697,0.57696604,0.61839358,0.20039579,0.91932586,0.59658571,0.41534045,0.5918647,0.71794193,0.90260821,0.70451214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04924e-01 -4.41768e-07 -2.41437e+00] (Cartesian), [-8.50081716e-07 -1.04576678e-06 -4.99996120e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.371680106726625,0.3970470265563642,0.43056214283431665,80.46967285617495,0.5769659389199111,0.38160547178080195,0.7996041087134219,0.08067801895298543,0.9034133463205916,0.08465944832188645,0.4081391762834896,0.28205711969299996,0.0973916899062976,0.2954917375363484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.07517448e-17 -4.20026139e-17] [ 0.00000000e+00 -1.00000000e+00 -2.99577151e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.371680106726625,0.3970470265563642,0.43056214283431665,80.46967285617495,0.5769659389199111,0.38160547178080195,0.7996041087134219,0.08067801895298543,0.9034133463205916,0.08465944832188645,0.4081391762834896,0.28205711969299996,0.0973916899062976,0.2954917375363484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003861757126494553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3644,0.39714371,0.43063426,80.469,0.5769969,0.61836092,0.20033588,0.91932844,0.59655136,0.41524542,0.59174825,0.71797263,0.9025306,0.70458033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17691e+01 -1.71560e-06 -2.41545e+00] (Cartesian), [-0.99999518 -0.99999594 -0.5000082 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.364438845106317,0.3971393274990153,0.43062974030756285,80.46896585429815,0.5769965205315213,0.38164351651128237,0.7996637389602866,0.08066336037764765,0.9034530744988412,0.0847542042390867,0.4082435528129804,0.28203180882847323,0.0974690186655651,0.2954114721763199 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.57197646e-17 -3.08294723e-18] [ 0.00000000e+00 1.00000000e+00 1.38898909e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.364438845106317,0.3971393274990153,0.43062974030756285,80.46896585429815,0.5769965205315213,0.38164351651128237,0.7996637389602866,0.08066336037764765,0.9034530744988412,0.0847542042390867,0.4082435528129804,0.28203180882847323,0.0974690186655651,0.2954114721763199 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003862876457992356 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3564,0.39723856,0.43070868,80.4683,0.57703153,0.61832494,0.20027033,0.91933103,0.59651365,0.41513951,0.59161852,0.71800664,0.90244627,0.70465484 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17609e+01 4.24334e-07 -2.41441e+00] (Cartesian), [-1.00000231 -1.00000212 -0.50001103] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.356398193288106,0.3972413395014165,0.4307046808470865,80.46829811554039,0.5770316221467282,0.3816728474257607,0.7997297631744698,0.0806579387506825,0.9034841393797377,0.08486058666645023,0.4083704472724381,0.28199114816081505,0.09755382709090021,0.29533412708439055 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.80194311e-07 -9.99999925e-01 1.81860276e-08] [-1.00000019e+00 -1.80194311e-07 -2.62146508e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.356398193288106,0.3972413395014165,0.4307046808470865,80.46829811554039,0.5770316221467282,0.3816728474257607,0.7997297631744698,0.0806579387506825,0.9034841393797377,0.08486058666645023,0.4083704472724381,0.28199114816081505,0.09755382709090021,0.29533412708439055 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003864109661605223 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3475,0.39735625,0.43079092,80.4677,0.57707019,0.61828539,0.20019888,0.91933347,0.59647226,0.41502162,0.59147405,0.71804423,0.9023549,0.70473604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04214e-01 -4.58861e-07 -2.41057e+00] (Cartesian), [-2.21912249e-07 -4.25444964e-07 -5.00009734e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.34748231665612,0.39735382907345707,0.4307875372648365,80.46767097134546,0.5770700895929688,0.3817142868256045,0.799801021239488,0.08065680041884482,0.9035274129984459,0.08497827904633568,0.40851621565256835,0.2819554451026025,0.09764500127188291,0.2952542294350886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.42787759e-17 -1.85230836e-17] [ 0.00000000e+00 -1.00000000e+00 2.29293732e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.34748231665612,0.39735382907345707,0.4307875372648365,80.46767097134546,0.5770700895929688,0.3817142868256045,0.799801021239488,0.08065680041884482,0.9035274129984459,0.08497827904633568,0.40851621565256835,0.2819554451026025,0.09764500127188291,0.2952542294350886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038654657182080826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3376,0.39747389,0.43087602,80.4671,0.57711354,0.61824201,0.20012098,0.91933553,0.59642707,0.41489069,0.59131328,0.71808579,0.90225611,0.70482431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21454e+01 -6.28330e-07 -4.82073e+00] (Cartesian), [-0.99999906 -0.99999934 -0.99998785] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.337609062959523,0.397477706128347,0.43087886451598684,80.46712092920691,0.42288632231991086,0.38175878442960776,0.20012084451449025,0.08067661498427614,0.9035737224997895,0.9148905529537481,0.40869886740451733,0.28191500569133066,0.9022559692215246,0.2951878381546946 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.23367904e-17 1.51120488e-17] [0.00000000e+00 1.00000000e+00 3.91782993e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.337609062959523,0.397477706128347,0.43087886451598684,80.46712092920691,0.42288632231991086,0.38175878442960776,0.20012084451449025,0.08067661498427614,0.9035737224997895,0.9148905529537481,0.40869886740451733,0.28191500569133066,0.9022559692215246,0.2951878381546946 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038669531933350713 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3267,0.39760919,0.43098166,80.4668,0.57716188,0.61819455,0.20003648,0.91933709,0.59637793,0.41474532,0.59113444,0.71813165,0.90214988,0.70491999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.03578e-01 6.73981e-07 -2.40722e+00] (Cartesian), [-3.80897261e-07 -8.15927938e-08 -5.00006188e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.326687075219887,0.39761389046333456,0.4309795906050733,80.46677204578634,0.5771620318835656,0.38180522083542634,0.799963668383126,0.08065672302619697,0.9036218411346142,0.08525482578334834,0.4088593685932256,0.28186811464748995,0.09785027128387978,0.2950738252946805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.62562720e-07 9.99999480e-01 -7.73028847e-08] [ 1.00000030e+00 5.62562720e-07 6.13900737e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.326687075219887,0.39761389046333456,0.4309795906050733,80.46677204578634,0.5771620318835656,0.38180522083542634,0.799963668383126,0.08065672302619697,0.9036218411346142,0.08525482578334834,0.4088593685932256,0.28186811464748995,0.09785027128387978,0.2950738252946805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003868581690250537 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3146,0.39776042,0.43108904,80.4666,0.57721584,0.61814262,0.19994542,0.91933797,0.59632443,0.41458384,0.59093543,0.71818195,0.90203643,0.70502298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21210e+01 -6.10837e-07 -4.81388e+00] (Cartesian), [-0.99999783 -0.9999981 -0.9999907 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.314637021360236,0.39776279080243854,0.43108983136899187,80.46655764295518,0.4227840193071174,0.38185941055485273,0.19994528260914954,0.08067133217814448,0.9036776032186409,0.9145837089700433,0.4090738771068638,0.2818200831407651,0.9020362975186959,0.29498632281512327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.26498395e-08 1.00000033e+00 1.82832683e-08] [ 1.00000043e+00 7.26498395e-08 3.61973464e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.314637021360236,0.39776279080243854,0.43108983136899187,80.46655764295518,0.4227840193071174,0.38185941055485273,0.19994528260914954,0.08067133217814448,0.9036776032186409,0.9145837089700433,0.4090738771068638,0.2818200831407651,0.9020362975186959,0.29498632281512327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00387036046193737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3014,0.39792415,0.43121206,80.4665,0.57727643,0.61808582,0.19984769,0.91933787,0.59626625,0.41440452,0.59071397,0.71823682,0.90191616,0.70513284 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.02795e-01 -3.14072e-08 -2.40315e+00] (Cartesian), [-5.64219079e-07 -5.78186850e-07 -5.00008066e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.301377234936306,0.39792456559290657,0.43120979842537116,80.4664799920882,0.5772764182040377,0.38191360601724034,0.8001523065263073,0.08065406117497109,0.9037331753025168,0.0855954720071306,0.40927796807416805,0.2817626109611757,0.0980838317622158,0.29485909740508465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.00963387e-17 9.07012759e-18] [ 0.00000000e+00 1.00000000e+00 -2.14816812e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.301377234936306,0.39792456559290657,0.43120979842537116,80.4664799920882,0.5772764182040377,0.38191360601724034,0.8001523065263073,0.08065406117497109,0.9037331753025168,0.0855954720071306,0.40927796807416805,0.2817626109611757,0.0980838317622158,0.29485909740508465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003872299268205974 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2868,0.39810221,0.43134458,80.4666,0.57734427,0.61802395,0.1997433,0.91933634,0.59620316,0.41420565,0.59046763,0.71829657,0.9017894,0.70524951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16891e+01 -2.98496e-07 -2.40476e+00] (Cartesian), [-0.99999633 -0.99999646 -0.50001088] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.286811351231332,0.39809994200107796,0.4313399856520007,80.46658805512618,0.5773442045036276,0.3819796554686581,0.8002566344642625,0.08065277985744412,0.9038004396987007,0.08579428737518928,0.40952148527151566,0.2817070304139724,0.09821053843169317,0.2947396088205325 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.60348687e-16 1.00046831e-17] [ 0.00000000e+00 -1.00000000e+00 1.68644634e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.286811351231332,0.39809994200107796,0.4313399856520007,80.46658805512618,0.5773442045036276,0.3819796554686581,0.8002566344642625,0.08065277985744412,0.9038004396987007,0.08579428737518928,0.40952148527151566,0.2817070304139724,0.09821053843169317,0.2947396088205325 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038744073045732415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2709,0.39829117,0.43148285,80.4668,0.57742037,0.61795665,0.19963262,0.91933306,0.59613484,0.41398512,0.59019378,0.71836132,0.90165707,0.70537232 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01842e-01 -6.20627e-07 -2.39819e+00] (Cartesian), [-1.85459035e-06 -2.13109699e-06 -5.00008942e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.270851437626511,0.39828905826282845,0.4314804763329961,80.46684012102084,0.5774202305250024,0.3820413554018782,0.8003672430333656,0.08065799507862881,0.9038631660636696,0.08601474092373997,0.40979727370260344,0.2816366837097799,0.09834278933707136,0.29461874062581384 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.75216324e-16 -9.43017061e-18] [ 0.00000000e+00 -1.00000000e+00 4.44761719e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.270851437626511,0.39828905826282845,0.4314804763329961,80.46684012102084,0.5774202305250024,0.3820413554018782,0.8003672430333656,0.08065799507862881,0.9038631660636696,0.08601474092373997,0.40979727370260344,0.2816366837097799,0.09834278933707136,0.29461874062581384 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003876692172795466 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2534,0.3984929,0.43162955,80.4673,0.57750556,0.61788368,0.19951595,0.91932776,0.59606106,0.41374102,0.58988996,0.7184313,0.90151974,0.70550127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.02499e-01 1.08075e-07 -4.79054e+00] (Cartesian), [-3.19723823e-07 -2.71523340e-07 -9.99993816e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.25339902182656,0.3984924836053928,0.43163143066766924,80.4673114680745,0.4224944665375332,0.3821160271495976,0.19951597779176128,0.08067842020224969,0.9039386481202805,0.9137410409057027,0.4101162243849006,0.2815684018276656,0.9015197676854493,0.2945049165107694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.11774143e-16 -3.16791315e-17] [ 0.00000000e+00 1.00000000e+00 -1.23179013e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.25339902182656,0.3984924836053928,0.43163143066766924,80.4673114680745,0.4224944665375332,0.3821160271495976,0.19951597779176128,0.08067842020224969,0.9039386481202805,0.9137410409057027,0.4101162243849006,0.2815684018276656,0.9015197676854493,0.2945049165107694 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038791631865331363 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2344,0.39871288,0.43178986,80.468,0.57760094,0.61780493,0.19939388,0.91931983,0.59598163,0.41347111,0.58955312,0.71850686,0.90137891,0.70563543 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00653e-01 5.89119e-07 -2.39212e+00] (Cartesian), [-2.34077197e-06 -2.07772884e-06 -4.99995470e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234352809104458,0.3987107964262395,0.43179313709001677,80.46799344042434,0.5776010700185952,0.6178027180246162,0.1993940070942656,0.9193243578644719,0.09597941743047378,0.9134712424986742,0.5895576468369546,0.7185046515893398,0.9013790461504172,0.7056399575285033 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.95664304e-17 -6.95073367e-18] [ 0.00000000e+00 1.00000000e+00 -6.95073367e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234352809104458,0.3987107964262395,0.43179313709001677,80.46799344042434,0.5776010700185952,0.6178027180246162,0.1993940070942656,0.9193243578644719,0.09597941743047378,0.9134712424986742,0.5895576468369546,0.7185046515893398,0.9013790461504172,0.7056399575285033 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038818129108073867 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2137,0.39894058,0.43196269,80.4693,0.57770619,0.61771959,0.19926623,0.91930973,0.59589572,0.41317474,0.58918245,0.71858692,0.90123067,0.70577904 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.99963e-01 -2.01221e-07 -2.38871e+00] (Cartesian), [-1.27222226e-06 -1.36218138e-06 -5.00004574e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.21367030522795,0.3989425128503375,0.43196180360133246,80.46931575120487,0.5777061419629149,0.38227909610935384,0.8007337252624678,0.08068569346244248,0.9041029581148627,0.08682521169771973,0.4108129720726983,0.28141176618935493,0.09876928977441697,0.29421638819753015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.70929722e-07 1.00000060e+00 9.08388565e-08] [ 9.99999626e-01 -6.70929722e-07 -7.47524809e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.21367030522795,0.3989425128503375,0.43196180360133246,80.46931575120487,0.5777061419629149,0.38227909610935384,0.8007337252624678,0.08068569346244248,0.9041029581148627,0.08682521169771973,0.4108129720726983,0.28141176618935493,0.09876928977441697,0.29421638819753015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038846382181497927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1913,0.39918508,0.43213032,80.4716,0.57782148,0.61762724,0.19913351,0.91929745,0.59580279,0.4128507,0.58877596,0.71867093,0.90107335,0.70593438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.98357e-01 3.50454e-07 -4.76973e+00] (Cartesian), [-1.02638311e-06 -8.69489804e-07 -9.99987429e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.191290809802329,0.39918703154855706,0.432134421075859,80.47160782870338,0.42217859362993215,0.38237181481841565,0.19913358585055943,0.08071512550130655,0.9041962616278572,0.912850773489739,0.4112366123682216,0.2813281229882443,0.9010734274047705,0.29407819466911356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.61657672e-18 -1.70121202e-17] [ 0.00000000e+00 1.00000000e+00 -1.96815858e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.191290809802329,0.39918703154855706,0.432134421075859,80.47160782870338,0.42217859362993215,0.38237181481841565,0.19913358585055943,0.08071512550130655,0.9041962616278572,0.912850773489739,0.4112366123682216,0.2813281229882443,0.9010734274047705,0.29407819466911356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038900893576819693 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.096,0.40203677,0.4383832,80.9167,0.57929026,0.61372801,0.20037586,0.92036929,0.59574637,0.41000025,0.58621604,0.71837915,0.90471922,0.70338345 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18748e+01 5.70813e-07 -4.77645e+00] (Cartesian), [-1.00000147 -1.00000121 -1.00000015] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.096017443074645,0.402032539786847,0.43838248717205447,80.91665585789086,0.4207098721280981,0.3862706487289109,0.20037598968928447,0.07963055999931035,0.9042522917397875,0.9100003792397496,0.4137838062041501,0.28161951402132823,0.9047193473284731,0.29661639726759836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.73623840e-07 -9.99999443e-01 7.82306819e-08] [-1.00000027e+00 -5.73623840e-07 -5.84713325e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.096017443074645,0.402032539786847,0.43838248717205447,80.91665585789086,0.4207098721280981,0.3862706487289109,0.20037598968928447,0.07963055999931035,0.9042522917397875,0.9100003792397496,0.4137838062041501,0.28161951402132823,0.9047193473284731,0.29661639726759836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038933403521288607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0729,0.40222525,0.43833142,80.8806,0.57938259,0.61394347,0.20019407,0.92025824,0.59563206,0.40974913,0.58589756,0.71852535,0.90424191,0.70376964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.78656e-01 -5.62521e-08 -4.79073e+00] (Cartesian), [-2.35252285e-06 -2.37778311e-06 -9.99994819e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.07285725829872,0.40222700868745404,0.438334695013844,80.88062662862059,0.4206173951589346,0.38605416478685717,0.20019405466472334,0.07974693811921219,0.9043655715604857,0.9097491125154334,0.41410761799620666,0.281472289181143,0.9042419009591811,0.296235541574458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.66270680e-16 2.99384191e-17] [0.00000000e+00 1.00000000e+00 1.88093670e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.07285725829872,0.40222700868745404,0.438334695013844,80.88062662862059,0.4206173951589346,0.38605416478685717,0.20019405466472334,0.07974693811921219,0.9043655715604857,0.9097491125154334,0.41410761799620666,0.281472289181143,0.9042419009591811,0.296235541574458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00389670033450525 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0485,0.40240757,0.43823143,80.844,0.57947234,0.61416092,0.19999596,0.92014818,0.59551063,0.40949248,0.58556198,0.71866875,0.90374232,0.70418532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.78366e-01 -1.38854e-07 -4.77880e+00] (Cartesian), [-1.78210335e-06 -1.84456563e-06 -9.99985018e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.04847707407766,0.4024094172289739,0.4382363383083794,80.84402862960437,0.42052763104089863,0.38583726191060386,0.19999593112550693,0.07986679845290201,0.9044875578540086,0.909492451024708,0.4144530063230145,0.2813294344301751,0.9037422859440392,0.2958296659660784 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.07317204e-17 -7.15776555e-19] [ 0.00000000e+00 1.00000000e+00 1.99092426e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.04847707407766,0.4024094172289739,0.4382363383083794,80.84402862960437,0.42052763104089863,0.38583726191060386,0.19999593112550693,0.07986679845290201,0.9044875578540086,0.909492451024708,0.4144530063230145,0.2813294344301751,0.9037422859440392,0.2958296659660784 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039001627399931228 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0228,0.40258374,0.43808288,80.8071,0.57955843,0.61438065,0.19978229,0.92003806,0.59538197,0.40923082,0.58520675,0.71880858,0.90321969,0.70463206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18007e+01 -5.60757e-07 -4.75082e+00] (Cartesian), [-0.99999259 -0.99999284 -0.99999938] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.022841662839864,0.4025786601218898,0.4380817494212157,80.80709885354204,0.4204414482002031,0.6143879356333126,0.8002175845460595,0.9200386720984273,0.09538925215187821,0.09076905316138974,0.5852073692239934,0.7188158659026826,0.09678018089926728,0.7046326781977894 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.57540821e-17 -5.62230859e-18] [ 0.00000000e+00 -1.00000000e+00 -2.96164657e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.022841662839864,0.4025786601218898,0.4380817494212157,80.80709885354204,0.4204414482002031,0.6143879356333126,0.8002175845460595,0.9200386720984273,0.09538925215187821,0.09076905316138974,0.5852073692239934,0.7188158659026826,0.09678018089926728,0.7046326781977894 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039037227620425104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9959,0.40273193,0.4378632,80.7701,0.57963921,0.61460304,0.19955426,0.91992665,0.5952459,0.40896476,0.58482885,0.71894407,0.90267305,0.70511197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17733e+01 -4.48850e-07 -4.73965e+00] (Cartesian), [-1.00000092 -1.00000113 -0.99999043] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.99591251477228,0.4027342900630234,0.4378652574189705,80.77009465648689,0.42036068864792153,0.38539593763846014,0.19955415951236297,0.08008291822570701,0.9047530741016183,0.9089646569723429,0.41518072144040685,0.28105490105028985,0.9026729522941593,0.29489760108033525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.47204868e-17 1.87290681e-17] [0.00000000e+00 1.00000000e+00 4.85128025e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.99591251477228,0.4027342900630234,0.4378652574189705,80.77009465648689,0.42036068864792153,0.38539593763846014,0.19955415951236297,0.08008291822570701,0.9047530741016183,0.9089646569723429,0.41518072144040685,0.28105490105028985,0.9026729522941593,0.29489760108033525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039073739642883805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9677,0.40287389,0.43757579,80.7333,0.57971355,0.61482846,0.19931317,0.91981236,0.59510233,0.40869486,0.58442444,0.71907441,0.90210092,0.70562753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.76675e-01 -9.42401e-08 -4.73592e+00] (Cartesian), [-2.28344425e-06 -2.32610029e-06 -9.99988620e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.967665486371045,0.4028756106335509,0.43758027220008744,80.73333481140787,0.4202864293561669,0.38516923449624607,0.1993131464228304,0.08019901529615492,0.9048953696727133,0.9086948424369251,0.4155869356120854,0.2809232857717039,0.902100897901915,0.29438384940595475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.29246518e-16 -4.71098619e-17] [ 0.00000000e+00 1.00000000e+00 -5.47649845e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.967665486371045,0.4028756106335509,0.43758027220008744,80.73333481140787,0.4202864293561669,0.38516923449624607,0.1993131464228304,0.08019901529615492,0.9048953696727133,0.9086948424369251,0.4155869356120854,0.2809232857717039,0.902100897901915,0.29438384940595475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003911108823555978 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9381,0.40300418,0.43721487,80.6972,0.57978347,0.61505719,0.19906073,0.91969252,0.5949513,0.40842379,0.58398849,0.71919865,0.90150054,0.70618275 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.75739e-01 1.61674e-07 -4.71895e+00] (Cartesian), [-1.73873255e-06 -1.66537927e-06 -9.99989395e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.938077200251358,0.40300430415188526,0.4372188727630697,80.69723967816184,0.4202165639037859,0.38494111216986937,0.19906077149234933,0.08031808555979492,0.9050469970963542,0.9084238313793835,0.41602211067489603,0.28079964734042817,0.9015005813001478,0.2938278577442104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.87876644e-07 -1.00000049e+00 -5.50102896e-08] [-1.00000008e+00 2.87876644e-07 1.50036375e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.938077200251358,0.40300430415188526,0.4372188727630697,80.69723967816184,0.4202165639037859,0.38494111216986937,0.19906077149234933,0.08031808555979492,0.9050469970963542,0.9084238313793835,0.41602211067489603,0.28079964734042817,0.9015005813001478,0.2938278577442104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914909582196146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9071,0.4031319,0.43677054,80.6625,0.5798626,0.61528899,0.19879883,0.91956117,0.59479353,0.40816003,0.58351339,0.71931555,0.90086612,0.7067847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12944e+01 5.70739e-07 -2.34650e+00] (Cartesian), [-0.99999877 -0.99999851 -0.50000107] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.907135261027133,0.40312716102742485,0.4367690952334126,80.66253531928082,0.579862729903232,0.6152903571995043,0.19879895870987654,0.9195601029158864,0.09479489237547445,0.9081601561340831,0.5835123218821345,0.7193169124873087,0.90086625245247,0.7067836270536256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.72031640e-07 -9.99999903e-01 -5.29806962e-09] [-9.99999655e-01 1.72031640e-07 3.66493440e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.907135261027133,0.40312716102742485,0.4367690952334126,80.66253531928082,0.579862729903232,0.6152903571995043,0.19879895870987654,0.9195601029158864,0.09479489237547445,0.9081601561340831,0.5835123218821345,0.7193169124873087,0.90086625245247,0.7067836270536256 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003918669039364207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.875,0.40322759,0.43622989,80.6301,0.57996272,0.61552082,0.19853144,0.91942433,0.59463385,0.40790244,0.58300987,0.71942453,0.90021927,0.70741668 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.86584e-01 -5.87278e-07 -2.34029e+00] (Cartesian), [-1.87482439e-06 -2.14267378e-06 -5.00001102e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.874953413500585,0.4032326325487631,0.4362309316669849,80.63008094987843,0.5799625835229656,0.6155188093230002,0.1985313038750705,0.9194232244813461,0.09463184188199336,0.9079023032859738,0.5830087663186703,0.7194225193551405,0.9002191330922473,0.7074155782037104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.05591643e-16 1.48003251e-17] [0.00000000e+00 1.00000000e+00 4.31897497e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.874953413500585,0.4032326325487631,0.4362309316669849,80.63008094987843,0.5799625835229656,0.6155188093230002,0.1985313038750705,0.9194232244813461,0.09463184188199336,0.9079023032859738,0.5830087663186703,0.7194225193551405,0.9002191330922473,0.7074155782037104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003922202840323103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8416,0.40329841,0.43563681,80.6041,0.5801051,0.61574711,0.19826513,0.91929605,0.5944741,0.40765259,0.58251559,0.71953156,0.89964206,0.70801171 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.85664e-01 8.00123e-08 -2.32982e+00] (Cartesian), [-1.68841068e-06 -1.65181193e-06 -5.00008582e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.841554605741141,0.4033005975948402,0.43563512719822345,80.60408446740422,0.5801051140891165,0.38425121736989065,0.8017348875387975,0.08069536322352056,0.9055242321646999,0.09234743009991148,0.4174758250662296,0.2804667703889516,0.10035796154826464,0.2919797109596649 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.49238370e-08 9.99999842e-01 -8.01547870e-09] [ 9.99999778e-01 -4.49238370e-08 -1.90075210e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.841554605741141,0.4033005975948402,0.43563512719822345,80.60408446740422,0.5801051140891165,0.38425121736989065,0.8017348875387975,0.08069536322352056,0.9055242321646999,0.09234743009991148,0.4174758250662296,0.2804667703889516,0.10035796154826464,0.2919797109596649 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00392545702317513 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8069,0.40332565,0.43499986,80.5836,0.58027088,0.61596103,0.19800066,0.91917942,0.59431924,0.40742954,0.58204993,0.71963415,0.89913358,0.70856623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35730e-05 7.75952e-07 -3.32687e-06] (Cartesian), [-1.38293209e-06 -1.02688844e-06 -7.17335356e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.806873256553647,0.40333095128775726,0.4350004367507119,80.58362973595837,0.41972929390781544,0.6159598281390366,0.8019995201591019,0.9191787049766589,0.0943180350851367,0.0925706387396896,0.5820492166705735,0.7196329489296891,0.10086660058864493,0.70856551673941 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.76019443e-17 -4.30842283e-18] [ 0.00000000e+00 -1.00000000e+00 9.56936498e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.806873256553647,0.40333095128775726,0.4350004367507119,80.58362973595837,0.41972929390781544,0.6159598281390366,0.8019995201591019,0.9191787049766589,0.0943180350851367,0.0925706387396896,0.5820492166705735,0.7196329489296891,0.10086660058864493,0.70856551673941 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003928392072515782 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7709,0.40332748,0.43432768,80.5676,0.58043437,0.61615718,0.1977381,0.91907477,0.59417314,0.40725214,0.58162451,0.71972927,0.89868167,0.70908732 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.66586e-01 1.73385e-07 -4.61484e+00] (Cartesian), [-2.23120095e-06 -2.15137705e-06 -9.99983839e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.770866285630074,0.4033275641947702,0.43433354250554523,80.56758580265831,0.4195656688565189,0.38384063292061144,0.19773813569689122,0.08094138998018097,0.9058246652194866,0.9072521772565518,0.4183916481843917,0.28026854265796053,0.8986817128212138,0.2909288376191803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.23065779e-17 2.36076718e-18] [ 0.00000000e+00 1.00000000e+00 2.36076718e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.770866285630074,0.4033275641947702,0.43433354250554523,80.56758580265831,0.4195656688565189,0.38384063292061144,0.19773813569689122,0.08094138998018097,0.9058246652194866,0.9072521772565518,0.4183916481843917,0.28026854265796053,0.8986817128212138,0.2909288376191803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003931007725274543 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7335,0.40328877,0.43364233,80.5555,0.58059978,0.61633601,0.1974792,0.918982,0.59403615,0.40711692,0.5812394,0.71981672,0.89828343,0.70957615 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.81912e-01 3.12243e-07 -2.29571e+00] (Cartesian), [-1.42261591e-06 -1.27835006e-06 -5.00004613e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.733469347874232,0.4032914900637422,0.43364107573429994,80.55550645627672,0.5805998483121423,0.383662638666286,0.8025208755197489,0.08101338819890191,0.9059624986117167,0.09288315346744445,0.4187559916208563,0.2801819299142141,0.10171663876255913,0.2904192393989935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.18322981e-07 1.00000002e+00 -7.29332799e-09] [ 1.00000019e+00 1.18322981e-07 2.16734551e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.733469347874232,0.4032914900637422,0.43364107573429994,80.55550645627672,0.5805998483121423,0.383662638666286,0.8025208755197489,0.08101338819890191,0.9059624986117167,0.09288315346744445,0.4187559916208563,0.2801819299142141,0.10171663876255913,0.2904192393989935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039333320283704565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6945,0.40321661,0.43295152,80.5465,0.58078205,0.61649989,0.19722701,0.91890569,0.59390901,0.40700421,0.58089849,0.7198973,0.89794639,0.71002183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14552e+01 7.31624e-07 -4.56663e+00] (Cartesian), [-0.99998993 -0.99998959 -0.99999366] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.694543279816326,0.40321854077293356,0.4329518574558071,80.54651596759733,0.4192181187690298,0.38351035502712216,0.19722718207966855,0.08110064762683766,0.9061012367952048,0.9070043751235205,0.4191078550845919,0.2801129425169748,0.8979465578008194,0.28998451150406557 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.26369963e-16 -3.12072089e-17] [ 0.00000000e+00 1.00000000e+00 8.45779643e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.694543279816326,0.40321854077293356,0.4329518574558071,80.54651596759733,0.4192181187690298,0.38351035502712216,0.19722718207966855,0.08110064762683766,0.9061012367952048,0.9070043751235205,0.4191078550845919,0.2801129425169748,0.8979465578008194,0.28998451150406557 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003935365454730574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.654,0.40310681,0.43227896,80.5403,0.58098636,0.61664823,0.19698301,0.91884619,0.59379221,0.40690926,0.58060235,0.71997043,0.89766845,0.71042302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10328e+01 -5.13789e-07 -2.26996e+00] (Cartesian), [-0.99999968 -0.99999992 -0.50000661] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.654026334507728,0.4031085836735502,0.4322759970916333,80.54033408654145,0.580986238283433,0.3833519623985706,0.8030168738113347,0.081147203044305,0.9062079833671162,0.09309061566565849,0.4193910494676534,0.28002976843116567,0.10233142697163644,0.28957037423631093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.55299238e-17 6.10383379e-18] [ 0.00000000e+00 1.00000000e+00 -4.00715850e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.654026334507728,0.4031085836735502,0.4322759970916333,80.54033408654145,0.580986238283433,0.3833519623985706,0.8030168738113347,0.081147203044305,0.9062079833671162,0.09309061566565849,0.4193910494676534,0.28002976843116567,0.10233142697163644,0.28957037423631093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003937152513528057 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6118,0.40295709,0.43164213,80.5365,0.58121607,0.61677968,0.1967418,0.91880036,0.5936869,0.40683304,0.58035504,0.72003411,0.89742536,0.71078301 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.20904e-06 -6.46430e-07 -2.24127e-05] (Cartesian), [-3.64078147e-07 -6.66421099e-07 -4.96108833e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.611783635434374,0.40296122969587933,0.43163840352562427,80.53645924334012,0.4187837800245472,0.6167791622697394,0.8032580525663969,0.9187954004744499,0.09368638685246711,0.09316680848024693,0.5803500776710688,0.7200335984445967,0.10257448502539927,0.710778053904932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.02779371e-16 4.05700723e-18] [ 0.00000000e+00 -1.00000000e+00 3.54077302e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.611783635434374,0.40296122969587933,0.43163840352562427,80.53645924334012,0.4187837800245472,0.6167791622697394,0.8032580525663969,0.9187954004744499,0.09368638685246711,0.09316680848024693,0.5803500776710688,0.7200335984445967,0.10257448502539927,0.710778053904932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003938708208776934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5677,0.40278395,0.43104933,80.5347,0.58147107,0.61689324,0.1965023,0.91876677,0.59359362,0.40677383,0.5801566,0.72008722,0.89720815,0.71110244 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13182e+01 -8.20271e-07 -4.48951e+00] (Cartesian), [-0.99999064 -0.99999102 -0.99998906] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.567746320218282,0.4027779926400534,0.43105066617598714,80.53472661110163,0.41852873376657207,0.3831159362394363,0.19650210423901907,0.08124416128520173,0.9064155501683153,0.9067736375217061,0.4198543321776913,0.2799219476091446,0.8972079585241612,0.2889084931312922 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.54625109e-16 1.93755162e-17] [ 0.00000000e+00 1.00000000e+00 -8.38005939e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.567746320218282,0.4027779926400534,0.43105066617598714,80.53472661110163,0.41852873376657207,0.3831159362394363,0.19650210423901907,0.08124416128520173,0.9064155501683153,0.9067736375217061,0.4198543321776913,0.2799219476091446,0.8972079585241612,0.2889084931312922 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003938022041589637 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5219,0.40256988,0.4305116,80.5351,0.58172215,0.6169904,0.19626973,0.91874524,0.59351235,0.40672343,0.57999497,0.72012995,0.89701701,0.71138509 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73431e-01 -4.90662e-07 -2.23392e+00] (Cartesian), [-1.73072717e-06 -1.96239946e-06 -5.00005338e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.521857101521666,0.4025741818453809,0.43051139368770985,80.53514048484298,0.5817220358151562,0.38300775473192195,0.8037301547281149,0.08124942638868649,0.9064858049105868,0.09327645266984527,0.4199996949019069,0.2798682020100056,0.10298287495884387,0.28860957682852884 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.61683554e-07 -1.00000048e+00 -8.80341366e-08] [-9.99999383e-01 7.61683554e-07 9.75765395e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.521857101521666,0.4025741818453809,0.43051139368770985,80.53514048484298,0.5817220358151562,0.38300775473192195,0.8037301547281149,0.08124942638868649,0.9064858049105868,0.09327645266984527,0.4199996949019069,0.2798682020100056,0.10298287495884387,0.28860957682852884 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003936296908958237 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4741,0.40235438,0.43002263,80.5377,0.58196329,0.61707155,0.19604618,0.91873528,0.59344311,0.40667783,0.57986562,0.72016213,0.89685224,0.71163075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08455e+01 -1.48284e-07 -2.21547e+00] (Cartesian), [-0.99999422 -0.99999429 -0.50000179] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.474109240214633,0.4023537123462397,0.4300221657046968,80.53771303232534,0.581963258943702,0.6170772962662765,0.1960461478895765,0.9187334902526492,0.09344886033881306,0.9066777995725082,0.5798638298463274,0.7201678801063753,0.8968521998190977,0.7116289633925357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.86866910e-07 1.00000063e+00 5.78147894e-08] [ 1.00000036e+00 -1.86866910e-07 1.23352230e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.474109240214633,0.4023537123462397,0.4300221657046968,80.53771303232534,0.581963258943702,0.6170772962662765,0.1960461478895765,0.9187334902526492,0.09344886033881306,0.9066777995725082,0.5798638298463274,0.7201678801063753,0.8968521998190977,0.7116289633925357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003934679919730733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4245,0.40212001,0.42958415,80.5424,0.58219554,0.61713709,0.19583242,0.91873623,0.59338592,0.40663494,0.57976692,0.7201835,0.89671387,0.71183831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07939e+01 -1.33835e-06 -2.20138e+00] (Cartesian), [-0.99999624 -0.99999688 -0.49999655] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.424527577052102,0.4021165091411251,0.42958434186019173,80.5424176555837,0.5821952232872031,0.6171405269983634,0.19583210162411838,0.9187396843281566,0.09338935534010795,0.9066346158215414,0.5797703705010553,0.720186933609914,0.8967135509492447,0.7118417611716803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.86454435e-17 -3.24878184e-18] [ 0.00000000e+00 1.00000000e+00 1.06290060e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.424527577052102,0.4021165091411251,0.42958434186019173,80.5424176555837,0.5821952232872031,0.6171405269983634,0.19583210162411838,0.9187396843281566,0.09338935534010795,0.9066346158215414,0.5797703705010553,0.720186933609914,0.8967135509492447,0.7118417611716803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003933158237347667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3732,0.40186249,0.42919253,80.5492,0.58241971,0.6171879,0.1956289,0.91874739,0.5933407,0.40659331,0.57969758,0.72019387,0.89660175,0.71200719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.34610e-01 -1.16476e-06 -4.39105e+00] (Cartesian), [-2.21577564e-06 -2.77460403e-06 -9.99985546e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.37315779752738,0.40186204846111245,0.4291976663629411,80.54915640133835,0.41758000879294843,0.38280960694262345,0.19562861721905056,0.08126706299117803,0.40665680336779264,0.4065930344797166,0.42031687252511674,0.2798036344481454,0.8966014716642441,0.2880072610539852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.72662763e-07 -1.00000066e+00 -7.25221696e-08] [-1.00000012e+00 3.72662763e-07 1.79246882e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.37315779752738,0.40186204846111245,0.4291976663629411,80.54915640133835,0.41758000879294843,0.38280960694262345,0.19562861721905056,0.08126706299117803,0.40665680336779264,0.4065930344797166,0.42031687252511674,0.2798036344481454,0.8966014716642441,0.2880072610539852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003931715367545373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3201,0.40158526,0.42886212,80.5578,0.58263677,0.61722515,0.19543572,0.91876812,0.59330738,0.40655208,0.57965697,0.7201931,0.89651535,0.71213723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03931e-05 -1.46260e-06 -1.42593e-05] (Cartesian), [-1.39174757e-06 -2.09756284e-06 -3.27048668e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.320059531839151,0.4015894642164854,0.4288609633817882,80.55781393454318,0.41736287650202963,0.61722340998009,0.804563922771727,0.9187648447037347,0.5933056368109595,0.5934475637954622,0.5796536970754622,0.7201913504230841,0.10348430137915575,0.7121339598872669 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.90733979e-16 4.04137862e-17] [0.00000000e+00 1.00000000e+00 1.01192181e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.320059531839151,0.4015894642164854,0.4288609633817882,80.55781393454318,0.41736287650202963,0.61722340998009,0.804563922771727,0.9187648447037347,0.5933056368109595,0.5934475637954622,0.5796536970754622,0.7201913504230841,0.10348430137915575,0.7121339598872669 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003930332342448252 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2653,0.40129368,0.42857004,80.5682,0.58284757,0.61725017,0.1952529,0.91879784,0.59328582,0.40651064,0.57964471,0.72018106,0.89645416,0.71222857 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.85835 2.0597 -4.3335 ] (Cartesian), [-9.99995446e-01 -5.77745982e-06 -9.99991870e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.265302631963188,0.40129772161277927,0.428572342205132,80.5682267049637,0.41714725971329625,0.6172495531926323,0.804741936237265,0.9188059730912852,0.5932852116367955,0.593484197157867,0.5796528361140318,0.720180447444289,0.1035406779712864,0.7122367024585874 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.25720004e-17 -3.07109734e-17] [ 0.00000000e+00 -1.00000000e+00 2.59796194e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.265302631963188,0.40129772161277927,0.428572342205132,80.5682267049637,0.41714725971329625,0.6172495531926323,0.804741936237265,0.9188059730912852,0.5932852116367955,0.593484197157867,0.5796528361140318,0.720180447444289,0.1035406779712864,0.7122367024585874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003928990581453682 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.209,0.40097953,0.42832795,80.5802,0.58305305,0.61726422,0.1950803,0.91883612,0.5932759,0.40646851,0.57966061,0.7201577,0.89641776,0.71228146 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.21081e-01 -2.46167e-06 -4.31294e+00] (Cartesian), [-1.40576558e-06 -2.60844360e-06 -9.99999795e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.208962010448582,0.4009856851867425,0.42832962838795585,80.58022874852293,0.41694635097955945,0.6172622144528488,0.8049191016432206,0.918836325701663,0.5932738904118848,0.5935308918244337,0.579660818868992,0.7201556971377243,0.1035816407901039,0.7122816645709942 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.55232087e-17 -5.31859823e-17] [ 0.00000000e+00 -1.00000000e+00 1.72917973e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.208962010448582,0.4009856851867425,0.42832962838795585,80.58022874852293,0.41694635097955945,0.6172622144528488,0.8049191016432206,0.918836325701663,0.5932738904118848,0.5935308918244337,0.579660818868992,0.7201556971377243,0.1035816407901039,0.7122816645709942 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039276724086930075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1511,0.40065609,0.42813094,80.5937,0.58325418,0.61726852,0.19491779,0.9188826,0.59327748,0.40642522,0.57970462,0.72012297,0.89640589,0.71229619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05092e+01 -1.72337e-06 -2.12903e+00] (Cartesian), [-0.99999412 -0.99999496 -0.49999748] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.151115024130695,0.40065215966700146,0.428130558615061,80.59365880160424,0.5832537544666925,0.6172739836219914,0.19491737122049932,0.9188851253927122,0.5932829406355902,0.40642479532801806,0.5797071377001939,0.7201284310123328,0.8964054647412437,0.7122987124757789 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.57395021e-17 3.67768193e-17] [ 0.00000000e+00 -1.00000000e+00 -4.85654408e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.151115024130695,0.40065215966700146,0.428130558615061,80.59365880160424,0.5832537544666925,0.6172739836219914,0.19491737122049932,0.9188851253927122,0.5932829406355902,0.40642479532801806,0.5797071377001939,0.7201284310123328,0.8964054647412437,0.7122987124757789 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003926336940748343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0918,0.40029529,0.42797122,80.6083,0.58345225,0.61726466,0.19476464,0.91893631,0.59329054,0.40637992,0.57977608,0.72007675,0.89642016,0.71227256 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08032e+01 8.75903e-07 -4.24422e+00] (Cartesian), [-0.99999479 -0.99999436 -0.9999848 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.091832689201247,0.40029561402155617,0.42797354710510266,80.60829478082371,0.41654796657738846,0.38274075942000874,0.19476486015727024,0.08107889306633576,0.4067148865047234,0.4063801406316957,0.4202391205880973,0.2799286758694366,0.8964203725224044,0.28774264203534283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.60566415e-17 -9.34434612e-18] [ 0.00000000e+00 1.00000000e+00 1.84112295e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.091832689201247,0.40029561402155617,0.42797354710510266,80.60829478082371,0.41654796657738846,0.38274075942000874,0.19476486015727024,0.08107889306633576,0.4067148865047234,0.4063801406316957,0.4202391205880973,0.2799286758694366,0.8964203725224044,0.28774264203534283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003924860636423074 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0312,0.39991227,0.42785509,80.6235,0.58365314,0.61725604,0.19462523,0.91899297,0.59331474,0.40632424,0.57987321,0.72001946,0.89647765,0.71220616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.06516e-01 -7.24375e-07 -4.23335e+00] (Cartesian), [-2.69671198e-07 -6.30810146e-07 -1.00000030e+00] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.03118624459284,0.3999142011607415,0.42785560853059407,80.62345108225443,0.4163466752282611,0.617255592604574,0.8053745886444703,0.9189926664242738,0.5933142941149427,0.5936755836167137,0.5798729070393864,0.7200190079772404,0.10352216600327198,0.7122058591559142 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.19875429e-17 -4.11194580e-18] [ 0.00000000e+00 -1.00000000e+00 -1.88035095e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.03118624459284,0.3999142011607415,0.42785560853059407,80.62345108225443,0.4163466752282611,0.617255592604574,0.8053745886444703,0.9189926664242738,0.5933142941149427,0.5936755836167137,0.5798729070393864,0.7200190079772404,0.10352216600327198,0.7122058591559142 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039232265786416365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9693,0.39950648,0.42777326,80.6383,0.58386911,0.61724389,0.19451496,0.91906175,0.59334805,0.40623803,0.5799931,0.71995574,0.89661047,0.71209131 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03200e+01 -2.43377e-06 -2.08472e+00] (Cartesian), [-0.99998929 -0.99999051 -0.50001435] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.96933915373651,0.3995001327731543,0.42776691437259934,80.63827243999444,0.5838685032291766,0.6172539908046974,0.1945143523087212,0.9190473975242335,0.593358146292118,0.40623741876477787,0.5799787438562003,0.7199658395330608,0.8966098580815486,0.7120769514461076 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.64050049e-16 -3.53855872e-18] [ 0.00000000e+00 -1.00000000e+00 -4.25935031e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.96933915373651,0.3995001327731543,0.42776691437259934,80.63827243999444,0.5838685032291766,0.6172539908046974,0.1945143523087212,0.9190473975242335,0.593358146292118,0.40623741876477787,0.5799787438562003,0.7199658395330608,0.8966098580815486,0.7120769514461076 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003921463520465647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9064,0.39904506,0.4277033,80.652,0.58410731,0.61722589,0.19443574,0.91915261,0.59339088,0.40611746,0.58013902,0.71988608,0.89682645,0.71192656 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.90638e+00 7.33388e-07 1.97577e-02] (Cartesian), [-9.99999565e-01 -9.99999194e-01 -8.74605532e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.906405250373902,0.39904627353806815,0.42770316206511905,80.65202938827707,0.4158928763185282,0.3827747351428519,0.1944359261864354,0.08084651982697455,0.40660973587532556,0.4061176493192578,0.4198601009686247,0.2801145366630611,0.8968266315291544,0.2880725623052667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.44131670e-17 -1.73392036e-17] [ 0.00000000e+00 1.00000000e+00 -4.71550824e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.906405250373902,0.39904627353806815,0.42770316206511905,80.65202938827707,0.4158928763185282,0.3827747351428519,0.1944359261864354,0.08084651982697455,0.40660973587532556,0.4061176493192578,0.4198601009686247,0.2801145366630611,0.8968266315291544,0.2880725623052667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003919584123568255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8425,0.39854712,0.42765558,80.6645,0.58437012,0.61720201,0.19438665,0.91926522,0.5934435,0.40596115,0.58031005,0.71981074,0.89712598,0.71170788 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91586e-01 8.24733e-07 -4.15197e+00] (Cartesian), [-3.01607121e-06 -2.59558035e-06 -9.99981400e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.842466212788297,0.3985500545242438,0.4276619051068336,80.66454607975687,0.4156300869257149,0.3827951809771126,0.19438686410683903,0.08075337553876638,0.40655369234368965,0.4059613572224364,0.41970854730342877,0.28018645600551007,0.8971261858319742,0.28831072318009676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.00537929e-17 6.24782100e-17] [ 0.00000000e+00 -1.00000000e+00 -2.02559616e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.842466212788297,0.3985500545242438,0.4276619051068336,80.66454607975687,0.4156300869257149,0.3827951809771126,0.19438686410683903,0.08075337553876638,0.40655369234368965,0.4059613572224364,0.41970854730342877,0.28018645600551007,0.8971261858319742,0.28831072318009676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003917698493841423 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7775,0.39802608,0.42763488,80.6749,0.58464086,0.61717156,0.19435957,0.91938876,0.59350177,0.40579162,0.58050274,0.71973029,0.89746894,0.71145725 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.88874 1.94585 0.0107838] (Cartesian), [-9.99994042e-01 -6.37073591e-06 -2.51252009e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.77749634374101,0.39803113620102715,0.4276336574842817,80.67492865788076,0.4153529775219955,0.6171713506656895,0.8056342686894892,0.9193862465741041,0.5935015655346292,0.5942022182415791,0.5805002248686908,0.7197300874622685,0.10252489502841033,0.7114547423435742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.88015105e-17 -2.74047133e-17] [ 0.00000000e+00 1.00000000e+00 1.42286501e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.77749634374101,0.39803113620102715,0.4276336574842817,80.67492865788076,0.4153529775219955,0.6171713506656895,0.8056342686894892,0.9193862465741041,0.5935015655346292,0.5942022182415791,0.5805002248686908,0.7197300874622685,0.10252489502841033,0.7114547423435742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039158273246619225 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7113,0.397506,0.42762555,80.6833,0.5849136,0.61713682,0.19435625,0.91952421,0.59356417,0.40561591,0.58072099,0.71964179,0.89784431,0.71118061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00521e+01 5.95850e-07 -2.02607e+00] (Cartesian), [-0.99999859 -0.99999828 -0.49999999] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.711312854136592,0.39750662324260316,0.42762526280535673,80.68331039700612,0.584913757869723,0.6171383863070663,0.19435640707429683,0.9195242235922638,0.5935657344815786,0.4056160651632139,0.5807210034563703,0.7196433578625863,0.8978444665640285,0.7111806188769287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.92624209e-17 -1.31232011e-17] [ 0.00000000e+00 1.00000000e+00 1.36121340e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.711312854136592,0.39750662324260316,0.42762526280535673,80.68331039700612,0.584913757869723,0.6171383863070663,0.19435640707429683,0.9195242235922638,0.5935657344815786,0.4056160651632139,0.5807210034563703,0.7196433578625863,0.8978444665640285,0.7111806188769287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914008472646531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6438,0.39699081,0.42764263,80.6904,0.5851853,0.61709857,0.19437544,0.91967245,0.59363101,0.40543891,0.58096691,0.71954649,0.89824364,0.71088877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.98209e+00 7.89502e-07 -2.01154e+00] (Cartesian), [-0.99999325 -0.99999283 -0.50000887] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.643838275906901,0.3969876799411157,0.4276379112880792,80.6903728298291,0.5851855054177708,0.3829083934407709,0.8056247684657069,0.08031867923279012,0.40637594737298777,0.5945612981467931,0.4190242159421864,0.2804604710342722,0.10175657117949212,0.2891023614498074 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.70665865e-07 -1.00000048e+00 -5.85517803e-08] [-9.99999936e-01 3.70665865e-07 3.00530847e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.643838275906901,0.3969876799411157,0.4276379112880792,80.6903728298291,0.5851855054177708,0.3829083934407709,0.8056247684657069,0.08031867923279012,0.40637594737298777,0.5945612981467931,0.4190242159421864,0.2804604710342722,0.10175657117949212,0.2891023614498074 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003912231921408728 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.575,0.39648042,0.4276658,80.6951,0.58546033,0.61705936,0.19441828,0.91982927,0.59370281,0.40525511,0.5812254,0.71944645,0.89866146,0.71058851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02467e+01 2.27245e-06 -4.01665e+00] (Cartesian), [-0.99999825 -0.99999705 -0.99998758] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.575049176048127,0.3964829803499387,0.4276669394510202,80.69508891757596,0.4145402717652764,0.3829429937757076,0.19441887899720592,0.08018315658164354,0.4062995372364784,0.40525570640639574,0.41878701908309335,0.2805558977240947,0.8986620546863033,0.2894239097816931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.94241184e-16 1.02737993e-17] [ 0.00000000e+00 1.00000000e+00 -3.60398856e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.575049176048127,0.3964829803499387,0.4276669394510202,80.69508891757596,0.4145402717652764,0.3829429937757076,0.19441887899720592,0.08018315658164354,0.4062995372364784,0.40525570640639574,0.41878701908309335,0.2805558977240947,0.8986620546863033,0.2894239097816931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003910483984895454 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5049,0.39599575,0.42771623,80.6975,0.58573584,0.61702296,0.19448695,0.91999349,0.59377651,0.40505172,0.58148193,0.71934448,0.8990998,0.71028012 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.83823e+00 1.39345e-07 -1.98249e+00] (Cartesian), [-0.99999328 -0.9999932 -0.5000112 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.504942779965825,0.39599327752271707,0.42771084194037756,80.6974627167251,0.5857358745974346,0.38298380200224447,0.8055130916627016,0.07999531002764515,0.40623024742163527,0.594948313410967,0.41850686465121845,0.28066227978588465,0.10090023905031344,0.28970868116402704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.02557632e-17 1.16917739e-18] [ 0.00000000e+00 1.00000000e+00 1.25176163e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.504942779965825,0.39599327752271707,0.42771084194037756,80.6974627167251,0.5857358745974346,0.38298380200224447,0.8055130916627016,0.07999531002764515,0.40623024742163527,0.594948313410967,0.41850686465121845,0.28066227978588465,0.10090023905031344,0.28970868116402704 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003908773287389494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4335,0.39552658,0.42777336,80.6972,0.5859961,0.61699306,0.1945846,0.92015867,0.59384927,0.40483333,0.58173125,0.71924224,0.89954814,0.70997168 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30913e-01 -6.65638e-08 -1.99041e+00] (Cartesian), [-1.39769108e-06 -1.43337058e-06 -5.00012861e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4334650903646,0.3955287265949226,0.42776989743091476,80.6972461220423,0.5859960821034587,0.38300552110234154,0.8054153870641857,0.07982847128109061,0.4061493103505043,0.5951666477404014,0.41825589076150593,0.28075634156678997,0.10045183748699084,0.29001546305176884 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.84011163e-07 9.99999830e-01 -4.52141435e-08] [ 1.00000054e+00 4.84011163e-07 7.05517007e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4334650903646,0.3955287265949226,0.42776989743091476,80.6972461220423,0.5859960821034587,0.38300552110234154,0.8054153870641857,0.07982847128109061,0.4061493103505043,0.5951666477404014,0.41825589076150593,0.28075634156678997,0.10045183748699084,0.29001546305176884 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003907120326527831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3607,0.39509866,0.42783125,80.695,0.58622475,0.61696815,0.19470464,0.92031702,0.59391981,0.40461508,0.58197081,0.71913975,0.89999063,0.70967394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.56823e-01 -7.52499e-07 -3.95056e+00] (Cartesian), [-2.56929722e-06 -2.97623470e-06 -9.99989496e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.360652346722222,0.3950955323427382,0.4278363782328887,80.6949876472777,0.413775041950023,0.3830290751371237,0.19470443971963114,0.07969348422800393,0.40607741383076834,0.40461487797026163,0.41803969815071573,0.2808574814170701,0.8999904280055646,0.29033655985756956 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.22225760e-17 2.23638806e-17] [ 0.00000000e+00 1.00000000e+00 1.43919866e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.360652346722222,0.3950955323427382,0.4278363782328887,80.6949876472777,0.413775041950023,0.3830290751371237,0.19470443971963114,0.07969348422800393,0.40607741383076834,0.40461487797026163,0.41803969815071573,0.2808574814170701,0.8999904280055646,0.29033655985756956 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003905523329609371 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2866,0.39469774,0.42789611,80.691,0.58642223,0.61694686,0.19484793,0.92046552,0.59398708,0.40440612,0.58220057,0.719037,0.90042908,0.70939032 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.51792e-01 -4.73840e-07 -3.91987e+00] (Cartesian), [-3.76668243e-07 -6.35217755e-07 -9.99992968e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.286596339781232,0.3946948173467023,0.4278981464506789,80.69099924327067,0.41357763856550966,0.38305263883848983,0.1948477995580009,0.07954150709219965,0.40601241654548903,0.40440599117644993,0.41780645949605666,0.280962496044183,0.900428950953535,0.29061671492475316 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.84413628e-17 1.90455343e-17] [0.00000000e+00 1.00000000e+00 5.16774646e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.286596339781232,0.3946948173467023,0.4278981464506789,80.69099924327067,0.41357763856550966,0.38305263883848983,0.1948477995580009,0.07954150709219965,0.40601241654548903,0.40440599117644993,0.41780645949605666,0.280962496044183,0.900428950953535,0.29061671492475316 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003903970581379764 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2114,0.3943266,0.42794798,80.6851,0.58659823,0.6169286,0.19501587,0.92060302,0.59405044,0.40420989,0.58242411,0.71893371,0.90086588,0.7091199 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.46770e-01 -5.98665e-07 -3.88856e+00] (Cartesian), [-2.58054834e-06 -2.91018563e-06 -9.99985740e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.211359084771205,0.39432454669773187,0.42795342024315225,80.68509700700619,0.41340161007257914,0.38306865370302634,0.19501570210813016,0.07941124361330099,0.405946813243409,0.4042097207022615,0.4175901461094045,0.281063548297144,0.9008657119887347,0.2908943621935658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.15813991e-17 -2.47358327e-18] [ 0.00000000e+00 1.00000000e+00 -2.47358327e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.211359084771205,0.39432454669773187,0.42795342024315225,80.68509700700619,0.41340161007257914,0.38306865370302634,0.19501570210813016,0.07941124361330099,0.405946813243409,0.4042097207022615,0.4175901461094045,0.281063548297144,0.9008657119887347,0.2908943621935658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039024612117991545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.135,0.39399015,0.42800219,80.6771,0.58675094,0.61691412,0.19521033,0.92072755,0.59410921,0.40402882,0.58264138,0.71882975,0.90129767,0.70886583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20864e-01 4.26603e-07 -1.92840e+00] (Cartesian), [-1.45181718e-06 -1.21475469e-06 -5.00005082e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.134968907371553,0.39398890641387735,0.4280014543244891,80.67706839556053,0.586751058466155,0.3830845419943123,0.8047897932204283,0.07926736709392079,0.40588946027539885,0.5959712959063843,0.4173535409746425,0.2811689206875927,0.09870245350059079,0.2911290845229928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.91224393e-17 -1.17276453e-17] [ 0.00000000e+00 1.00000000e+00 -1.98025312e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.134968907371553,0.39398890641387735,0.4280014543244891,80.67706839556053,0.586751058466155,0.3830845419943123,0.8047897932204283,0.07926736709392079,0.40588946027539885,0.5959712959063843,0.4173535409746425,0.2811689206875927,0.09870245350059079,0.2911290845229928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039009916664230356 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0575,0.39368479,0.42804306,80.6668,0.58687894,0.61690419,0.19543333,0.92083772,0.59416277,0.40386474,0.58285235,0.71872503,0.90172205,0.70863127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18335e-01 -7.54165e-07 -1.91220e+00] (Cartesian), [-1.65311427e-06 -2.07610817e-06 -5.00007527e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.057456273467025,0.39369147876149635,0.428041708053075,80.66675663964708,0.5868787258523227,0.38309394143370246,0.804566455293933,0.07915475009792816,0.4058353633524776,0.5961350442065156,0.4171401212264554,0.2812731017763448,0.09827774033008337,0.2913612072959262 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.35615126e-16 1.65322943e-17] [ 0.00000000e+00 -1.00000000e+00 1.58568305e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.057456273467025,0.39369147876149635,0.428041708053075,80.66675663964708,0.5868787258523227,0.38309394143370246,0.804566455293933,0.07915475009792816,0.4058353633524776,0.5961350442065156,0.4171401212264554,0.2812731017763448,0.09827774033008337,0.2913612072959262 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038995575476411014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9789,0.39343349,0.42807025,80.6542,0.58698162,0.61689956,0.19568619,0.92093266,0.59421083,0.40371839,0.58305599,0.7186198,0.9021377,0.70841879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31553e-01 -1.44565e-07 -3.79135e+00] (Cartesian), [-1.60553217e-06 -1.68737860e-06 -9.99994242e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.97887518068046,0.39343361986614345,0.4280726642673068,80.65420300063697,0.41301833865740756,0.3830987958941001,0.19568614944479723,0.0790730988390036,0.405787524156501,0.40371834863242845,0.41694976289643537,0.28137855508621956,0.902137654834807,0.2915869681812733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.34461958e-17 2.99265802e-18] [ 0.00000000e+00 1.00000000e+00 5.25747745e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.97887518068046,0.39343361986614345,0.4280726642673068,80.65420300063697,0.41301833865740756,0.3830987958941001,0.19568614944479723,0.0790730988390036,0.405787524156501,0.40371834863242845,0.41694976289643537,0.28137855508621956,0.902137654834807,0.2915869681812733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038981523407577664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8993,0.3932107,0.42808985,80.6395,0.58705907,0.61690093,0.19596966,0.9210116,0.59425331,0.40358975,0.58325067,0.71851425,0.90254389,0.70822993 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.26443e-01 5.62457e-07 -3.75783e+00] (Cartesian), [-1.12532799e-06 -8.03862826e-07 -9.99990689e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.89929239698393,0.3932148679223254,0.42809261482245586,80.63953023398598,0.4129410887252787,0.3830981087181682,0.19596981632351682,0.07899771484349216,0.4057457228358443,0.4035899074645185,0.4167586365063838,0.2814847862680272,0.9025440544380808,0.2917793785706966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.44038988e-17 1.06699812e-17] [ 0.00000000e+00 1.00000000e+00 -3.20780664e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.89929239698393,0.3932148679223254,0.42809261482245586,80.63953023398598,0.4129410887252787,0.3830981087181682,0.19596981632351682,0.07899771484349216,0.4057457228358443,0.4035899074645185,0.4167586365063838,0.2814847862680272,0.9025440544380808,0.2917793785706966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038968115176337115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8188,0.39303533,0.42809679,80.623,0.58711149,0.61690792,0.19628452,0.92107643,0.59428995,0.4034793,0.58343602,0.71840859,0.90293738,0.70806636 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21317e-01 -2.00205e-07 -3.72381e+00] (Cartesian), [-6.34573778e-07 -7.50095989e-07 -9.99991600e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.818792473705885,0.39303416189436474,0.42809922472860423,80.62298863104047,0.41288844885462883,0.38309138575693424,0.19628446723871518,0.07893196753777021,0.4057093551390478,0.40347924436207006,0.41657237950699866,0.2815907194070286,0.902937321461572,0.291942042047334 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.37572868e-17 -2.73380471e-18] [ 0.00000000e+00 -1.00000000e+00 8.86824818e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.818792473705885,0.39303416189436474,0.42809922472860423,80.62298863104047,0.41288844885462883,0.38309138575693424,0.19628446723871518,0.07893196753777021,0.4057093551390478,0.40347924436207006,0.41657237950699866,0.2815907194070286,0.902937321461572,0.291942042047334 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038955880258511708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.7375,0.39288126,0.42809728,80.6053,0.58714004,0.6169192,0.19662285,0.92113622,0.59432119,0.40338692,0.58361234,0.71830339,0.90331337,0.70792618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08098e-01 -5.79848e-07 -1.84472e+00] (Cartesian), [-1.59494043e-06 -1.93276518e-06 -5.00009938e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.737458978089496,0.39288688938498434,0.42809517591939034,80.60528567402606,0.5871398755004495,0.38307903947794375,0.803376983579456,0.07885384436325582,0.4056770454104073,0.5966129096137124,0.41637771892039566,0.28169484723037397,0.09668645613683255,0.2920638863992484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.01784830e-16 3.35230258e-18] [ 0.00000000e+00 -1.00000000e+00 3.35230258e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.737458978089496,0.39288688938498434,0.42809517591939034,80.60528567402606,0.5871398755004495,0.38307903947794375,0.803376983579456,0.07885384436325582,0.4056770454104073,0.5966129096137124,0.41637771892039566,0.28169484723037397,0.09668645613683255,0.2920638863992484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038944435391232426 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6553,0.39276513,0.42809608,80.5873,0.5871513,0.61693576,0.19697638,0.92119247,0.59434883,0.40330628,0.58378148,0.71819775,0.9036765,0.70779671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.96075e+00 -6.50939e-07 -1.81559e+00] (Cartesian), [-0.99999501 -0.99999539 -0.50001571] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.655325189967444,0.3927681820125761,0.42808976671527765,80.58734027634286,0.5871511037712082,0.3830690388437037,0.8030234310720067,0.07879182202778123,0.40565596989570385,0.596693527851476,0.416202811770501,0.2818070484084898,0.09632330689904865,0.29218758324383387 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.24879176e-17 6.22628702e-18] [0.00000000e+00 1.00000000e+00 8.61764665e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.655325189967444,0.3927681820125761,0.42808976671527765,80.58734027634286,0.5871511037712082,0.3830690388437037,0.8030234310720067,0.07879182202778123,0.40565596989570385,0.596693527851476,0.416202811770501,0.2818070484084898,0.09632330689904865,0.29218758324383387 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038933493457121477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5724,0.39267883,0.42809482,80.5699,0.58714396,0.61696094,0.197342,0.92124111,0.59437254,0.40323514,0.58394021,0.71809242,0.90402383,0.70767531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.87521e+00 1.31795e-07 -1.79945e+00] (Cartesian), [-0.99999974 -0.99999966 -0.5000135 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.572396511400205,0.39267982856378514,0.42809023419677944,80.56986781687738,0.5871440006422441,0.3830393635186422,0.8026580406327963,0.07874539513064027,0.40562775754126923,0.596764902940158,0.4160462953161703,0.28190788084379004,0.09597621236212439,0.2923111894881716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.18898687e-16 4.35191256e-18] [ 0.00000000e+00 -1.00000000e+00 4.35191256e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.572396511400205,0.39267982856378514,0.42809023419677944,80.56986781687738,0.5871440006422441,0.3830393635186422,0.8026580406327963,0.07874539513064027,0.40562775754126923,0.596764902940158,0.4160462953161703,0.28190788084379004,0.09597621236212439,0.2923111894881716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038922943599309073 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4887,0.39262785,0.42809853,80.5528,0.58711668,0.61699518,0.19771535,0.92127962,0.5943917,0.4031713,0.5840858,0.71798995,0.90435041,0.70756735 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.78880e+00 -7.21979e-07 -1.78309e+00] (Cartesian), [-0.99999195 -0.99999239 -0.49999316] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.488745742496612,0.3926203831154904,0.4280988686359611,80.55277732424199,0.5871164650156075,0.38301265173264176,0.8022844379845193,0.07872722207705807,0.40561613370054395,0.5968284828621735,0.41592103918752543,0.28201787479086216,0.09564937608612296,0.29243948314050705 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.15691075e-16 2.55473368e-17] [ 0.00000000e+00 -1.00000000e+00 1.31102890e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.488745742496612,0.3926203831154904,0.4280988686359611,80.55277732424199,0.5871164650156075,0.38301265173264176,0.8022844379845193,0.07872722207705807,0.40561613370054395,0.5968284828621735,0.41592103918752543,0.28201787479086216,0.09564937608612296,0.29243948314050705 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003891260470420693 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4045,0.3925873,0.42811589,80.5364,0.5870687,0.61703943,0.19809159,0.92130543,0.59440665,0.40311182,0.58421335,0.71789245,0.90465236,0.70747616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.97431e-01 -5.08729e-07 -1.77430e+00] (Cartesian), [-2.19582691e-06 -2.50419707e-06 -5.00002863e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.40445182988355,0.39258593902290134,0.428116759030044,80.53636811373586,0.5870685454422071,0.38295822061518536,0.801908253200931,0.07869171143761,0.4055910020374289,0.5968880253443476,0.4157837900176413,0.28210519942426915,0.0953474850405139,0.2925209794199324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.22428115e-16 -3.36169984e-19] [ 0.00000000e+00 -1.00000000e+00 7.84350618e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.40445182988355,0.39258593902290134,0.428116759030044,80.53636811373586,0.5870685454422071,0.38295822061518536,0.801908253200931,0.07869171143761,0.4055910020374289,0.5968880253443476,0.4157837900176413,0.28210519942426915,0.0953474850405139,0.2925209794199324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038902320389330373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.3195,0.39258369,0.42815073,80.5203,0.58700126,0.61709472,0.19846999,0.92131534,0.5944167,0.4030547,0.5843216,0.71780028,0.90492603,0.7074025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.61415e+00 -7.44822e-07 -1.75014e+00] (Cartesian), [-0.99999497 -0.99999543 -0.50000338] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.319528843847818,0.39257686290108584,0.42814804413824936,80.52029827555418,0.5870010361375224,0.3829100837786541,0.8015297780302799,0.07868128664256258,0.4055881037739668,0.5969450715949898,0.4156750254159798,0.28220452225690273,0.09507374576320518,0.2925941256318838 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.83738109e-08 9.99999765e-01 -1.99585749e-08] [ 9.99999836e-01 4.83738109e-08 -8.13623679e-09] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.319528843847818,0.39257686290108584,0.42814804413824936,80.52029827555418,0.5870010361375224,0.3829100837786541,0.8015297780302799,0.07868128664256258,0.4055881037739668,0.5969450715949898,0.4156750254159798,0.28220452225690273,0.09507374576320518,0.2925941256318838 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003889187891629301 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.234,0.39259169,0.42820015,80.5042,0.58691407,0.61716069,0.19885232,0.9213057,0.59442097,0.40300352,0.58441618,0.71771272,0.90517632,0.7073394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.10756e-06 -9.61105e-08 -2.78353e-06] (Cartesian), [-5.33755868e-07 -5.93219071e-07 -8.01338796e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.233988947401041,0.3925927260984653,0.4282000811787024,80.50422090218899,0.41308590233223574,0.38283874901026693,0.1988522854096482,0.07869349525278158,0.4055784712429398,0.4030034866048171,0.4155830197197301,0.28228671521989734,0.9051762872489394,0.2926597946445242 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.38592287e-17 3.08277112e-17] [0.00000000e+00 1.00000000e+00 1.48223030e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.233988947401041,0.3925927260984653,0.4282000811787024,80.50422090218899,0.41308590233223574,0.38283874901026693,0.1988522854096482,0.07869349525278158,0.4055784712429398,0.4030034866048171,0.4155830197197301,0.28228671521989734,0.9051762872489394,0.2926597946445242 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003888119529816001 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.1478,0.39263359,0.42827512,80.4877,0.58680786,0.61723671,0.1992379,0.92127635,0.59441916,0.40295701,0.58450071,0.71763031,0.90540633,0.70728363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.72602e+00 1.14266e-08 -3.43757e+00] (Cartesian), [-0.99999988 -0.99999987 -0.99998085] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.147807135790316,0.3926332118503324,0.4282800214774412,80.48774343226862,0.41319214477506416,0.382763409986252,0.19923790470073255,0.07874280277010715,0.405580961646516,0.4029570088149534,0.4155184475543734,0.28236980867798267,0.9054063366328308,0.2927355298082013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.39637124e-17 3.13855956e-17] [ 0.00000000e+00 1.00000000e+00 -8.31519546e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.147807135790316,0.3926332118503324,0.4282800214774412,80.48774343226862,0.41319214477506416,0.382763409986252,0.19923790470073255,0.07874280277010715,0.405580961646516,0.4029570088149534,0.4155184475543734,0.28236980867798267,0.9054063366328308,0.2927355298082013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038870420621546753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.061,0.39269321,0.42839598,80.47,0.58668767,0.61732057,0.19962508,0.92123233,0.59441221,0.4029084,0.58457973,0.71755246,0.90561425,0.70723571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.34733e+00 1.80289e-07 -1.70056e+00] (Cartesian), [-0.99999865 -0.99999854 -0.50000786] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.061002420423774,0.3926944555900967,0.42839327158044216,80.46997081616904,0.5866877258298961,0.38268083751696436,0.8003749799790947,0.07875980888483491,0.40558919630175616,0.5970916615509205,0.4154124096244185,0.28244895058620245,0.09438580872802198,0.2927564298397751 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.20146210e-16 -3.84518542e-17] [ 0.00000000e+00 -1.00000000e+00 -8.96891241e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.061002420423774,0.3926944555900967,0.42839327158044216,80.46997081616904,0.5866877258298961,0.38268083751696436,0.8003749799790947,0.07875980888483491,0.40558919630175616,0.5970916615509205,0.4154124096244185,0.28244895058620245,0.09438580872802198,0.2927564298397751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038859628515742315 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9735,0.39278861,0.42854455,80.4496,0.5865574,0.61741418,0.2000218,0.92117684,0.59439945,0.40284817,0.58465311,0.71747943,0.90580111,0.70719834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.5539 -1.56595 -3.36934] (Cartesian), [ 7.56243905e-06 -1.00000721e+00 -9.99994255e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9735039062884345,0.39278261717004137,0.4285463469588877,80.44963119332792,0.4134352155869324,0.3825859999032739,0.20001441240377504,0.078828905033268,0.4056007299461595,0.402840786605293,0.41535263652022136,0.2825207490373196,0.905793726116729,0.29280740799612115 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.39000748e-07 -1.00000067e+00 -1.07339127e-07] [-9.99999441e-01 8.39000748e-07 9.93864530e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9735039062884345,0.39278261717004137,0.4285463469588877,80.44963119332792,0.4134352155869324,0.3825859999032739,0.20001441240377504,0.078828905033268,0.4056007299461595,0.402840786605293,0.41535263652022136,0.2825207490373196,0.905793726116729,0.29280740799612115 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003884885857001368 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.8852,0.39290062,0.42873992,80.4257,0.58641989,0.6175182,0.20043404,0.92111134,0.59437978,0.40277139,0.58472126,0.71741128,0.90596817,0.70717423 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.44688e+00 -4.45372e-07 -3.33512e+00] (Cartesian), [-0.99999483 -0.99999512 -0.99997869] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.88523257235217,0.3929029657570937,0.4287434753722838,80.42569671246724,0.4135799670303735,0.38248682470506856,0.2004338943259276,0.07890996663886463,0.4056252520592809,0.40277124481674,0.41530005532614234,0.28259375006031795,0.9059680303282791,0.2928470812077708 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.81640516e-17 -1.32783789e-17] [ 0.00000000e+00 -1.00000000e+00 -1.71245446e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.88523257235217,0.3929029657570937,0.4287434753722838,80.42569671246724,0.4135799670303735,0.38248682470506856,0.2004338943259276,0.07890996663886463,0.4056252520592809,0.40277124481674,0.41530005532614234,0.28259375006031795,0.9059680303282791,0.2928470812077708 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003883813840610744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7961,0.3930555,0.42898372,80.397,0.58627756,0.61763342,0.20086873,0.92103703,0.59435197,0.402673,0.58478472,0.7173478,0.90611682,0.70716613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.56337e-01 -5.96868e-07 -3.29778e+00] (Cartesian), [-1.73077996e-06 -2.12033685e-06 -9.99979617e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.796082423519169,0.39306192196162143,0.4289902827403348,80.39701831084206,0.4137222470566727,0.3823646528543658,0.20086853231340718,0.07898335703970005,0.4056461036159693,0.40267280089074947,0.41523566391749456,0.2826502719436581,0.906116621954254,0.2928542495530815 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.20403114e-18 1.58143749e-17] [0.00000000e+00 1.00000000e+00 2.06839409e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.796082423519169,0.39306192196162143,0.4289902827403348,80.39701831084206,0.4137222470566727,0.3823646528543658,0.20086853231340718,0.07898335703970005,0.4056461036159693,0.40267280089074947,0.41523566391749456,0.2826502719436581,0.906116621954254,0.2928542495530815 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038827480236544227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7059,0.39327009,0.42929444,80.3622,0.5861325,0.61776085,0.20133437,0.92095475,0.5943146,0.40254753,0.58484419,0.71728848,0.90624862,0.70717705 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.98143e+00 -1.76162e-07 -1.63745e+00] (Cartesian), [-0.99999723 -0.99999734 -0.50000001] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.705912483530612,0.3932679064543615,0.4292944225964967,80.3622484951957,0.5861324455675359,0.3822418714517488,0.798665568269501,0.07904523817677234,0.40568812150643185,0.5974524136355043,0.4151558013117882,0.2827142392197959,0.0937513260235478,0.2928229366397148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.22048648e-17 5.29464368e-18] [ 0.00000000e+00 -1.00000000e+00 4.60508485e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.705912483530612,0.3932679064543615,0.4292944225964967,80.3622484951957,0.5861324455675359,0.3822418714517488,0.798665568269501,0.07904523817677234,0.40568812150643185,0.5974524136355043,0.4151558013117882,0.2827142392197959,0.0937513260235478,0.2928229366397148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038816741953759584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.6145,0.39353864,0.42966708,80.3197,0.58598565,0.61790197,0.20184265,0.92086222,0.59426592,0.40239025,0.58490038,0.71723192,0.90636511,0.70721127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.88747e+00 -3.63887e-07 -1.62273e+00] (Cartesian), [-0.99999388 -0.99999413 -0.49999935] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.614533141796165,0.3935329515667307,0.42966578953407536,80.31971732069098,0.5859855247504998,0.3821040281118313,0.7981572306999318,0.07913842787124725,0.40574007690080305,0.5976096324435092,0.41510026624050345,0.28277407481007955,0.09363477058309844,0.2927893773096568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.10522778e-17 -1.66331935e-18] [ 0.00000000e+00 -1.00000000e+00 4.14925207e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.614533141796165,0.3935329515667307,0.42966578953407536,80.31971732069098,0.5859855247504998,0.3821040281118313,0.7981572306999318,0.07913842787124725,0.40574007690080305,0.5976096324435092,0.41510026624050345,0.28277407481007955,0.09363477058309844,0.2927893773096568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038805961059067955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5217,0.39387373,0.43011553,80.2673,0.58583506,0.6180585,0.20240982,0.92075711,0.59420333,0.40219745,0.58495296,0.71717628,0.90646589,0.70727661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.41061e-01 -1.34719e-07 -3.18963e+00] (Cartesian), [-2.36031879e-07 -3.26978037e-07 -9.99995058e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.521695928164018,0.3938752685709507,0.43011717541314576,80.2672758966315,0.41416489021328506,0.38194121497738,0.20240977177100922,0.07924783496605015,0.4057963928132251,0.40219740298604584,0.4150519834186299,0.28282344329423936,0.9064658480676333,0.2927283270376688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.92298134e-17 3.84998609e-17] [ 0.00000000e+00 -1.00000000e+00 3.39943278e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.521695928164018,0.3938752685709507,0.43011717541314576,80.2672758966315,0.41416489021328506,0.38194121497738,0.20240977177100922,0.07924783496605015,0.4057963928132251,0.40219740298604584,0.4150519834186299,0.28282344329423936,0.9064658480676333,0.2927283270376688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038795138843441554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4271,0.39431272,0.43066607,80.2022,0.58568291,0.61823218,0.20305422,0.92064059,0.59412364,0.4019591,0.58500273,0.71711951,0.90655566,0.70737925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.36393e-01 -3.06778e-07 -3.15330e+00] (Cartesian), [-1.50009843e-06 -1.70960154e-06 -9.99994837e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.427074435276024,0.3943174104971187,0.43066901012035635,80.20217944803117,0.4143169877583044,0.3817662164367861,0.20305411034352838,0.07936456920726265,0.40587475396528716,0.4019589998833912,0.41500243734864917,0.28287888798831573,0.9065555532775756,0.292625915555762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.03834580e-16 -1.48583884e-17] [ 0.00000000e+00 1.00000000e+00 -3.05041881e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.427074435276024,0.3943174104971187,0.43066901012035635,80.20217944803117,0.4143169877583044,0.3817662164367861,0.20305411034352838,0.07936456920726265,0.40587475396528716,0.4019589998833912,0.41500243734864917,0.28287888798831573,0.9065555532775756,0.292625915555762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038784342799138673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.3301,0.39490594,0.43135837,80.1204,0.58553002,0.61842485,0.20380325,0.92051343,0.59402286,0.40166564,0.58505476,0.71705578,0.90663803,0.70752714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.59605e+00 -3.38271e-07 -1.58309e+00] (Cartesian), [-0.9999926 -0.99999283 -0.49999752] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.330135626544385,0.39489928986418205,0.43135725372697636,80.12040910487855,0.5855298997596534,0.38158243980227224,0.7961966374982277,0.07948905065064982,0.4059844235851966,0.5983342448413034,0.4149477128360617,0.28295150215612863,0.09336185147693193,0.2924753399886557 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.60201992e-16 2.37969771e-17] [ 0.00000000e+00 -1.00000000e+00 -8.62518881e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.330135626544385,0.39489928986418205,0.43135725372697636,80.12040910487855,0.5855298997596534,0.38158243980227224,0.7961966374982277,0.07948905065064982,0.4059844235851966,0.5983342448413034,0.4149477128360617,0.28295150215612863,0.09336185147693193,0.2924753399886557 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038773594204602768 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2301,0.39567917,0.43223469,80.0164,0.58537437,0.61863957,0.20469784,0.92037081,0.59389558,0.40130675,0.58511446,0.71697537,0.90671798,0.70772918 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.75809e+00 -1.48032e-06 -3.11235e+00] (Cartesian), [-0.99999468 -0.99999571 -0.99999008] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.230123278781513,0.39568235144980274,0.4322362440421445,80.01639774479996,0.41462510940335473,0.3813652341043219,0.20469731888636636,0.07963910261804164,0.4061092264901933,0.4013062281682419,0.4148954542032339,0.2830294387860868,0.9067174666452593,0.292280736760572 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.97459545e-17 -4.73964709e-18] [ 0.00000000e+00 1.00000000e+00 -1.69812735e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.230123278781513,0.39568235144980274,0.4322362440421445,80.01639774479996,0.41462510940335473,0.3813652341043219,0.20469731888636636,0.07963910261804164,0.4061092264901933,0.4013062281682419,0.4148954542032339,0.2830294387860868,0.9067174666452593,0.292280736760572 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003851826407020531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4337,0.39624968,0.42998329,80.4764,0.5767095,0.61868916,0.20094427,0.91929296,0.59688855,0.4161498,0.59286166,0.71767837,0.90333055,0.70389133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06733e-01 1.37025e-06 -2.42429e+00] (Cartesian), [-1.95237510e-06 -1.34748472e-06 -5.00009003e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433658137560467,0.39624876785029917,0.4299805770045077,80.47636055092423,0.5767098000894413,0.6186875142554082,0.20094457740050456,0.9192839586674473,0.09688690280149137,0.9161501059632566,0.5928526595303889,0.7176767216169113,0.903330848200697,0.7038823257072206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.24698828e-07 -1.00000014e+00 -3.29339982e-08] [-9.99999665e-01 3.24698828e-07 4.69261139e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433658137560467,0.39624876785029917,0.4299805770045077,80.47636055092423,0.5767098000894413,0.6186875142554082,0.20094457740050456,0.9192839586674473,0.09688690280149137,0.9161501059632566,0.5928526595303889,0.7176767216169113,0.903330848200697,0.7038823257072206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003850120359734629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4452,0.39609618,0.42987453,80.4777,0.57666347,0.61874771,0.20105359,0.91928477,0.59694646,0.41629956,0.59304778,0.71762934,0.9034768,0.7037681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07049e-01 1.17392e-06 -2.42611e+00] (Cartesian), [-8.05510751e-07 -2.87615137e-07 -5.00007454e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.445181231313256,0.3960988579085046,0.42987215085566954,80.47771531937639,0.5766637249266267,0.3812517413782073,0.798946673098365,0.0807077797869864,0.9030529980964057,0.08370070233835647,0.4069447675316771,0.2823701108526493,0.09652345459674859,0.2962244423265512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.81092072e-17 -1.39894251e-17] [ 0.00000000e+00 -1.00000000e+00 -1.94500326e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.445181231313256,0.3960988579085046,0.42987215085566954,80.47771531937639,0.5766637249266267,0.3812517413782073,0.798946673098365,0.0807077797869864,0.9030529980964057,0.08370070233835647,0.4069447675316771,0.2823701108526493,0.09652345459674859,0.2962244423265512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038483732896028855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4569,0.3959448,0.42975849,80.479,0.57661805,0.61880861,0.20116732,0.91927607,0.59700592,0.41645095,0.59323749,0.71757956,0.90363025,0.70363952 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07379e-01 3.00280e-07 -2.42789e+00] (Cartesian), [-1.09171836e-06 -9.59328713e-07 -4.99991188e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.456880689950358,0.395946040265318,0.4297629740291645,80.4789690227291,0.5766181190825164,0.3811903619106105,0.7988327439626977,0.08073273953207316,0.9029930580185115,0.08354911432796415,0.40677132233572655,0.2824194098486066,0.09636982004776777,0.29636929077240826 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.14993067e-16 1.45909181e-17] [ 0.00000000e+00 -1.00000000e+00 -1.56492066e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.456880689950358,0.395946040265318,0.4297629740291645,80.4789690227291,0.5766181190825164,0.3811903619106105,0.7988327439626977,0.08073273953207316,0.9029930580185115,0.08354911432796415,0.40677132233572655,0.2824194098486066,0.09636982004776777,0.29636929077240826 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038465814494663413 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4688,0.39578683,0.42965262,80.4803,0.57657217,0.61887233,0.20128586,0.91926553,0.59706692,0.41660458,0.59343009,0.71752906,0.90379057,0.70350544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07734e-01 1.28604e-06 -2.42983e+00] (Cartesian), [-1.65276856e-06 -1.08613449e-06 -5.00001219e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.468763885005762,0.39579032460423175,0.4296528434435367,80.48026033055366,0.5765724571057002,0.38112629615897586,0.7987144266153814,0.08073325489294048,0.9029317071062666,0.0833957082507832,0.40656868665911516,0.2824695717962791,0.09620970873147622,0.29649333952788437 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.55218232e-08 1.00000058e+00 3.74229724e-08] [ 1.00000066e+00 5.55218232e-08 5.10669767e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.468763885005762,0.39579032460423175,0.4296528434435367,80.48026033055366,0.5765724571057002,0.38112629615897586,0.7987144266153814,0.08073325489294048,0.9029317071062666,0.0833957082507832,0.40656868665911516,0.2824695717962791,0.09620970873147622,0.29649333952788437 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038447429982760243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4808,0.39563445,0.42954324,80.4816,0.5765266,0.61893871,0.20140926,0.91925402,0.59712964,0.41676017,0.59362634,0.71747775,0.9039587,0.70336538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18888e+01 -9.35826e-07 -2.43025e+00] (Cartesian), [-0.99999065 -0.99999107 -0.49999978] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.480838877850864,0.3956314033453507,0.4295416991016981,80.48155188089277,0.5765263967819498,0.3810704267437037,0.798590535774522,0.08074619450436304,0.9028794969556933,0.08323962837881384,0.4063738770085432,0.2825313858455587,0.0960410927037221,0.2966348301099615 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.39221133e-07 1.00000057e+00 7.88908456e-08] [ 9.99999785e-01 -5.39221133e-07 -5.35803695e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.480838877850864,0.3956314033453507,0.4295416991016981,80.48155188089277,0.5765263967819498,0.3810704267437037,0.798590535774522,0.08074619450436304,0.9028794969556933,0.08323962837881384,0.4063738770085432,0.2825313858455587,0.0960410927037221,0.2966348301099615 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038428556097448562 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4931,0.39547207,0.42943157,80.4828,0.57648135,0.61900777,0.20153819,0.91924125,0.59719418,0.41691766,0.59382611,0.71742538,0.90413563,0.70321846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15498 2.2726 -2.43279] (Cartesian), [-1.00000385e+00 2.25680997e-06 -5.00003821e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.493092629584531,0.39546990358901135,0.42943064122265107,80.48284815605614,0.5764844037765022,0.3809914324987633,0.7984648627295485,0.08075493124453814,0.9028050227486577,0.08308539885495751,0.40617006917791554,0.28257382263256337,0.09586742865045193,0.2967777158485039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.89465998e-18 -1.43852549e-17] [ 0.00000000e+00 1.00000000e+00 -5.07467137e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.493092629584531,0.39546990358901135,0.42943064122265107,80.48284815605614,0.5764844037765022,0.3809914324987633,0.7984648627295485,0.08075493124453814,0.9028050227486577,0.08308539885495751,0.40617006917791554,0.28257382263256337,0.09586742865045193,0.2967777158485039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038409174531832384 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5055,0.39530659,0.42932511,80.4842,0.57643612,0.61907986,0.20167305,0.91922668,0.59726065,0.41707718,0.59402938,0.71737187,0.90432183,0.70306398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19143e+01 6.07577e-08 -2.43350e+00] (Cartesian), [-0.99999881 -0.99999878 -0.50000979] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.50552348196696,0.3953058663373346,0.42932035353764536,80.48416829683306,0.5764361323397926,0.3809213480199498,0.7983269649565067,0.08076353105345513,0.9027405584033246,0.08292282928444383,0.40596082752643214,0.2826293298170335,0.0956781786036744,0.29692622735229435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.24168126e-17 -1.24780580e-17] [ 0.00000000e+00 -1.00000000e+00 1.83014422e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.50552348196696,0.3953058663373346,0.42932035353764536,80.48416829683306,0.5764361323397926,0.3809213480199498,0.7983269649565067,0.08076353105345513,0.9027405584033246,0.08292282928444383,0.40596082752643214,0.2826293298170335,0.0956781786036744,0.29692622735229435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003838924429993596 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5181,0.3951433,0.42921142,80.4855,0.57639111,0.61915523,0.20181432,0.91921025,0.59732919,0.41723875,0.59423637,0.71731724,0.90451849,0.70290112 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23364e+01 1.48727e-06 -4.87286e+00] (Cartesian), [-0.99999648 -0.99999583 -0.99999743] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.518146045486096,0.3951389645474472,0.42921064922986335,80.48550156230951,0.423609221559043,0.38084861985516616,0.201814642142002,0.08079231531633968,0.9026746620435113,0.917239077040624,0.40576620086683834,0.2826866109753743,0.9045188200008397,0.29710144643805014 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.41759336e-18 1.33728100e-17] [ 0.00000000e+00 1.00000000e+00 -1.43827656e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.518146045486096,0.3951389645474472,0.42921064922986335,80.48550156230951,0.423609221559043,0.38084861985516616,0.201814642142002,0.08079231531633968,0.9026746620435113,0.917239077040624,0.40576620086683834,0.2826866109753743,0.9045188200008397,0.29710144643805014 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038368758844622387 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531,0.39497008,0.42910415,80.4869,0.57634655,0.61923445,0.20196236,0.91919158,0.59739991,0.41740212,0.5944471,0.71726166,0.90472636,0.7027291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.09545e-01 -1.51700e-06 -2.43989e+00] (Cartesian), [-8.40296575e-07 -1.50647010e-06 -5.00008040e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530960642998686,0.3949687340658548,0.429102338114088,80.48685870435266,0.5763462201791745,0.38076438121278344,0.7980373041987051,0.08080038145908675,0.902598914714837,0.08259754675357148,0.4055448599230207,0.2827371646270973,0.09527330401683794,0.2972628571116447 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.48385189e-16 1.41684925e-17] [ 0.00000000e+00 1.00000000e+00 -5.12177756e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530960642998686,0.3949687340658548,0.429102338114088,80.48685870435266,0.5763462201791745,0.38076438121278344,0.7980373041987051,0.08080038145908675,0.902598914714837,0.08259754675357148,0.4055448599230207,0.2827371646270973,0.09527330401683794,0.2972628571116447 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038347681866405053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.544,0.39479383,0.42899342,80.4882,0.57630272,0.61931807,0.20211799,0.91916996,0.59747293,0.41756712,0.5946614,0.71720523,0.90494648,0.70254649 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.19828e-01 -1.90307e-07 -4.88396e+00] (Cartesian), [-1.63898086e-06 -1.72249457e-06 -9.99993906e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.543969190673886,0.39479517364530875,0.4289960927909045,80.4882309167629,0.423697236723644,0.3806802467033874,0.20211794495031035,0.08083613245244914,0.9025253895125087,0.9175670754608714,0.40534469040995824,0.2827930858295442,0.9049464431953176,0.2974596006836592 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.25051783e-16 1.66091116e-17] [ 0.00000000e+00 1.00000000e+00 -3.36470959e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.543969190673886,0.39479517364530875,0.4289960927909045,80.4882309167629,0.423697236723644,0.3806802467033874,0.20211794495031035,0.08083613245244914,0.9025253895125087,0.9175670754608714,0.40534469040995824,0.2827930858295442,0.9049464431953176,0.2974596006836592 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038326046974148944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5572,0.3946198,0.42889281,80.4897,0.57625945,0.61940727,0.20228089,0.91914488,0.59754849,0.41773357,0.59487962,0.71714854,0.90517958,0.70235273 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.10305e-01 -2.20176e-06 -2.44420e+00] (Cartesian), [-2.63635632e-07 -1.22918155e-06 -5.00000326e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.557179194694246,0.3946164561401607,0.4288929621288218,80.489652889019,0.5762589686174904,0.38059198610355494,0.7977186309719139,0.08085479636705228,0.9024507589685733,0.08226595129081124,0.4051200571054787,0.28285071443936793,0.09481993244858422,0.29764694453247476 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.08050160e-07 -1.00000033e+00 -8.29089022e-09] [-1.00000063e+00 -2.08050160e-07 -5.93180243e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.557179194694246,0.3946164561401607,0.4288929621288218,80.489652889019,0.5762589686174904,0.38059198610355494,0.7977186309719139,0.08085479636705228,0.9024507589685733,0.08226595129081124,0.4051200571054787,0.28285071443936793,0.09481993244858422,0.29764694453247476 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038303840853764555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5706,0.39443071,0.42879367,80.4911,0.57621781,0.61950339,0.20245239,0.91911491,0.59762654,0.41790072,0.59510103,0.71709217,0.90542625,0.70214648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.10704e-01 8.66977e-07 -2.44647e+00] (Cartesian), [-9.96790900e-07 -6.16855897e-07 -5.00000590e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.570577260250905,0.39443299689461897,0.42879445959104695,80.4910723056268,0.576218000293106,0.380495807811555,0.797547803834981,0.08088450284576876,0.9023726549445152,0.08209946613706252,0.40489838355217067,0.28290702366241627,0.09457393930629124,0.29785292808985764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.81625206e-08 -1.00000065e+00 -4.85543294e-08] [-1.00000059e+00 3.81625205e-08 -3.91968130e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.570577260250905,0.39443299689461897,0.42879445959104695,80.4910723056268,0.576218000293106,0.380495807811555,0.797547803834981,0.08088450284576876,0.9023726549445152,0.08209946613706252,0.40489838355217067,0.28290702366241627,0.09457393930629124,0.29785292808985764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038281019966471506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5842,0.39424388,0.42870461,80.4924,0.57617804,0.61960786,0.20263321,0.91907904,0.5977075,0.41806839,0.5953259,0.71703633,0.90568864,0.70192467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.11116e-01 -5.98199e-07 -2.44885e+00] (Cartesian), [-3.40054387e-07 -6.02020906e-07 -5.00008280e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.584182681313436,0.39424345454688836,0.42870137571916295,80.4924120823437,0.5761779130497222,0.3803916728752128,0.7973666544907552,0.08091267813028447,0.9022920273112858,0.08193147872423663,0.40466582271419416,0.28296320150603127,0.09431122740314703,0.2980670492664379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.34657605e-07 -9.99999325e-01 9.27332534e-08] [-1.00000025e+00 -6.34657605e-07 -6.28505176e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.584182681313436,0.39424345454688836,0.42870137571916295,80.4924120823437,0.5761779130497222,0.3803916728752128,0.7973666544907552,0.08091267813028447,0.9022920273112858,0.08193147872423663,0.40466582271419416,0.28296320150603127,0.09431122740314703,0.2980670492664379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003825756122327548 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.598,0.3940507,0.428617,80.4937,0.57614011,0.61972232,0.20282483,0.91903523,0.59779149,0.41823629,0.59555346,0.71698157,0.90596824,0.70168542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.11539e-01 -1.78749e-06 -2.45126e+00] (Cartesian), [-5.61987718e-07 -1.34423115e-06 -5.00005051e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5979742404006,0.39404838656299795,0.42861612427466367,80.49373790826485,0.5761397163347572,0.3802767293830025,0.7971747741881087,0.08095971450130435,0.9022075591158116,0.08176332087008732,0.40444148361813514,0.28301747949663447,0.09403137190665328,0.29830952912243225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.73933371e-17 -2.93599971e-17] [ 0.00000000e+00 -1.00000000e+00 -3.84491896e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5979742404006,0.39404838656299795,0.42861612427466367,80.49373790826485,0.5761397163347572,0.3802767293830025,0.7971747741881087,0.08095971450130435,0.9022075591158116,0.08176332087008732,0.40444148361813514,0.28301747949663447,0.09403137190665328,0.29830952912243225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038233414395198615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.612,0.39384258,0.42853944,80.495,0.57610455,0.61984885,0.20302892,0.91898182,0.59787886,0.41840393,0.59578362,0.71692836,0.906268,0.70142572 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.11978e-01 1.65874e-06 -2.45376e+00] (Cartesian), [-2.14769692e-06 -1.42230086e-06 -5.00000838e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.61195522139091,0.3938472034506182,0.4285405623155633,80.49499283537143,0.5761049162802899,0.3801493618843592,0.7969714389103383,0.08101734073426536,0.9021193576556656,0.0815964338901738,0.40421553850440817,0.2830698541355765,0.09373236544422153,0.2985734457612734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.25238560e-16 -4.55086096e-17] [ 0.00000000e+00 -1.00000000e+00 -7.25416788e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.61195522139091,0.3938472034506182,0.4285405623155633,80.49499283537143,0.5761049162802899,0.3801493618843592,0.7969714389103383,0.08101734073426536,0.9021193576556656,0.0815964338901738,0.40421553850440817,0.2830698541355765,0.09373236544422153,0.2985734457612734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038208495168267566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6261,0.39364017,0.42847559,80.4963,0.57607121,0.61998943,0.20324722,0.91891634,0.59796998,0.418571,0.59601574,0.71687719,0.90659137,0.70114163 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24509e+01 1.78485e-07 -4.90730e+00] (Cartesian), [-0.99999843 -0.99999835 -0.99999267] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.626126699114648,0.393638961156693,0.42847693840294704,80.49634407437918,0.4239288293982081,0.38001218055955266,0.20324726039636837,0.0810909886786273,0.9020316277225588,0.9185710353934794,0.4039915865706334,0.28312441995541326,0.9065914097892571,0.29886569867555 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.77850633e-17 1.60868258e-17] [ 0.00000000e+00 -1.00000000e+00 -9.48207562e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.626126699114648,0.393638961156693,0.42847693840294704,80.49634407437918,0.4239288293982081,0.38001218055955266,0.20324726039636837,0.0810909886786273,0.9020316277225588,0.9185710353934794,0.4039915865706334,0.28312441995541326,0.9065914097892571,0.29886569867555 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038182814626153434 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6405,0.39341953,0.42842661,80.4974,0.57604187,0.62014921,0.20348329,0.91883503,0.59806532,0.41873607,0.59624925,0.71682951,0.90694271,0.7008283 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25744e-01 -1.78784e-06 -4.91825e+00] (Cartesian), [-1.83447236e-06 -2.61525029e-06 -9.99991096e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.640457193890526,0.39342420636387676,0.4284305156788206,80.49740894263874,0.4239577377287014,0.37984856422429236,0.20348289534403802,0.08117387519455321,0.9019324576210206,0.9187356795187607,0.40375965737242936,0.28316826700561837,0.9069423215373895,0.29918060284924275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.67429477e-17 4.37687361e-17] [ 0.00000000e+00 1.00000000e+00 -1.17424152e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.640457193890526,0.39342420636387676,0.4284305156788206,80.49740894263874,0.4239577377287014,0.37984856422429236,0.20348289534403802,0.08117387519455321,0.9019324576210206,0.9187356795187607,0.40375965737242936,0.28316826700561837,0.9069423215373895,0.29918060284924275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038156201776324505 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6549,0.39319943,0.4284035,80.4986,0.57601567,0.6203313,0.20374005,0.91873339,0.59816549,0.41889876,0.59648292,0.71678607,0.90732876,0.70047828 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24815e+01 -1.71366e-06 -4.91823e+00] (Cartesian), [-0.99998993 -0.99999067 -0.99998867] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.654947820950829,0.3932009317133231,0.4284052662577911,80.49863929852663,0.42398395381019105,0.3796783967702315,0.20373967233364587,0.08127793884847723,0.9018442080050764,0.9188983904461907,0.4035284138573618,0.28322363503848424,0.9073283857562764,0.29953304704743644 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.70642417e-08 -9.99999774e-01 1.40712282e-08] [-9.99999734e-01 2.70642418e-08 2.07017444e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.654947820950829,0.3932009317133231,0.4284052662577911,80.49863929852663,0.42398395381019105,0.3796783967702315,0.20373967233364587,0.08127793884847723,0.9018442080050764,0.9188983904461907,0.4035284138573618,0.28322363503848424,0.9073283857562764,0.29953304704743644 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038128608541711886 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6696,0.39296977,0.42840372,80.4999,0.57599368,0.62054274,0.20402266,0.9186045,0.59827118,0.41905736,0.59671477,0.71674882,0.90775663,0.7000833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.27677e-01 1.15423e-06 -4.93029e+00] (Cartesian), [-2.33588408e-06 -1.83248821e-06 -9.99986810e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.669556025985537,0.3929690740428783,0.42840899315297853,80.49985413513174,0.4240065757645294,0.3794551721258035,0.20402291020532992,0.08140869406913076,0.9017267392707111,0.9190576119546581,0.40329842181465936,0.2832490930784475,0.9077568855596989,0.29992989322399666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.09919807e-17 1.20978292e-17] [ 0.00000000e+00 1.00000000e+00 -9.19917890e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.669556025985537,0.3929690740428783,0.42840899315297853,80.49985413513174,0.4240065757645294,0.3794551721258035,0.20402291020532992,0.08140869406913076,0.9017267392707111,0.9190576119546581,0.40329842181465936,0.2832490930784475,0.9077568855596989,0.29992989322399666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038099809173914516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6843,0.39272357,0.42844672,80.5015,0.57597532,0.62079134,0.20433764,0.91843928,0.59838349,0.41921054,0.59694278,0.71671982,0.90824009,0.69962863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.28694e-01 -5.09437e-07 -4.93702e+00] (Cartesian), [-2.09971235e-06 -2.32175160e-06 -9.99989308e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.684254393167736,0.39272607035246976,0.42845143658999807,80.50148527604567,0.4240245651267752,0.37920644673962944,0.20433752971309668,0.08157141171003923,0.9016143022753034,0.9192104254746248,0.4030679094817491,0.283277965889174,0.9082399815981689,0.300382059434972 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.53169947e-17 -2.53232368e-17] [ 0.00000000e+00 -1.00000000e+00 -6.13285985e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.684254393167736,0.39272607035246976,0.42845143658999807,80.50148527604567,0.4240245651267752,0.37920644673962944,0.20433752971309668,0.08157141171003923,0.9016143022753034,0.9192104254746248,0.4030679094817491,0.283277965889174,0.9082399815981689,0.300382059434972 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038069509543306513 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.699,0.39246944,0.42854945,80.5042,0.57595877,0.62108679,0.20469337,0.91822476,0.59850379,0.41935673,0.59716331,0.71670163,0.90879774,0.69909434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.26435 2.29575 -2.4692 ] (Cartesian), [-1.00000122e+00 1.57132837e-06 -5.00008583e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.698995601950676,0.39246849249624793,0.42854639946475487,80.50424340221544,0.5759601713303151,0.3789133802698861,0.7953080257613393,0.0817666564083197,0.901496379876443,0.08064467032944952,0.40282810589272566,0.2832985454765118,0.0912036529647324,0.30089707845394154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.44822591e-16 -2.64587659e-17] [ 0.00000000e+00 -1.00000000e+00 -9.30281664e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.698995601950676,0.39246849249624793,0.42854639946475487,80.50424340221544,0.5759601713303151,0.3789133802698861,0.7953080257613393,0.0817666564083197,0.901496379876443,0.08064467032944952,0.40282810589272566,0.2832985454765118,0.0912036529647324,0.30089707845394154 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038037150072328346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7137,0.39219034,0.42871168,80.5097,0.57593848,0.62144177,0.20510193,0.91794089,0.59863413,0.41949494,0.59737102,0.71669753,0.90946206,0.69844634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25444e+01 2.15122e-07 -4.94630e+00] (Cartesian), [-1.00000214 -1.00000205 -0.99998594] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.713722278463822,0.3921892220471868,0.4287150618251657,80.50974630336769,0.42406156668803585,0.37855613446555725,0.20510197894442206,0.08207317119702529,0.9013637770075624,0.9194949852395204,0.40264304217578006,0.28330037944134423,0.9094621058513899,0.30156771725614706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.29396124e-16 3.95402153e-17] [ 0.00000000e+00 1.00000000e+00 -5.39994206e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.713722278463822,0.3921892220471868,0.4287150618251657,80.50974630336769,0.42406156668803585,0.37855613446555725,0.20510197894442206,0.08207317119702529,0.9013637770075624,0.9194949852395204,0.40264304217578006,0.28330037944134423,0.9094621058513899,0.30156771725614706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038001753569073837 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7284,0.39187783,0.42898435,80.5214,0.57589904,0.62187015,0.20557973,0.91755761,0.59877734,0.41962598,0.59755708,0.71671094,0.91028664,0.69763006 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.31485e-01 1.97086e-06 -4.96210e+00] (Cartesian), [-2.87523850e-06 -2.01760747e-06 -9.99987272e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.728352709031034,0.39187563933264846,0.42898964168177905,80.52140174115219,0.42410138444488477,0.37812739896109115,0.20558015950757397,0.08245512189912141,0.9012202103593703,0.9196264095514043,0.40245565042473297,0.2832866143500803,0.9102870733273891,0.3023826635125597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.69261448e-17 2.54535510e-18] [ 0.00000000e+00 1.00000000e+00 1.50123804e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.728352709031034,0.39187563933264846,0.42898964168177905,80.52140174115219,0.42410138444488477,0.37812739896109115,0.20558015950757397,0.08245512189912141,0.9012202103593703,0.9196264095514043,0.40245565042473297,0.2832866143500803,0.9102870733273891,0.3023826635125597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037961231764215846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7427,0.39150281,0.42943275,80.5474,0.5758006,0.62239185,0.20615241,0.91701517,0.59893735,0.41976025,0.59770528,0.71674681,0.91137235,0.69654082 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21586e+01 5.33148e-07 -2.47829e+00] (Cartesian), [-0.99999687 -0.99999664 -0.50000824] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.742740490218402,0.3915025526431381,0.42942850837168467,80.54737717251798,0.5758007202750153,0.37761139999811966,0.7938477027703712,0.08297659401856716,0.9010658981150899,0.08023987042982733,0.402286481980173,0.28325644214368806,0.08862777091559747,0.303450941101155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.97695214e-08 1.00000016e+00 1.46464630e-08] [ 1.00000008e+00 -4.97695215e-08 2.47228848e-09] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.742740490218402,0.3915025526431381,0.42942850837168467,80.54737717251798,0.5758007202750153,0.37761139999811966,0.7938477027703712,0.08297659401856716,0.9010658981150899,0.08023987042982733,0.402286481980173,0.28325644214368806,0.08862777091559747,0.303450941101155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037911486245496484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7566,0.39103142,0.43013286,80.6068,0.5755304,0.62303954,0.20685892,0.91618555,0.59911728,0.41994164,0.59777985,0.71681251,0.91288017,0.69500333 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03584e-05 2.08547e-06 -3.05207e-07] (Cartesian), [-2.18066509e-06 -1.27337702e-06 -6.57060258e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.75655574341359,0.3910286978895638,0.430134048463203,80.60678845055897,0.4244700493784612,0.37695873621111176,0.20685936910382507,0.08381438562406118,0.9008809905041417,0.9199420902208,0.40222008879521254,0.2831857674824865,0.9128806269155479,0.30499660531843364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.49348507e-17 7.93991511e-18] [ 0.00000000e+00 1.00000000e+00 -4.29778210e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.75655574341359,0.3910286978895638,0.430134048463203,80.60678845055897,0.4244700493784612,0.37695873621111176,0.20685936910382507,0.08381438562406118,0.9008809905041417,0.9199420902208,0.40222008879521254,0.2831857674824865,0.9128806269155479,0.30499660531843364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037846256704027674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7691,0.39042068,0.43123094,80.7408,0.57479836,0.62388439,0.20773511,0.91479584,0.59930968,0.42032028,0.59769822,0.71692017,0.91490296,0.69286301 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25960e+01 -1.87959e-06 -4.98297e+00] (Cartesian), [-0.99999275 -0.99999357 -0.99998788] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.76913300791998,0.3904233142670182,0.4312329476615437,80.74082490191086,0.42520123311292946,0.3761224532497327,0.20773469826829313,0.08521627995217917,0.9006971568230528,0.92031987090796,0.40231390003217005,0.28308667367109464,0.9149025490821353,0.3071491062986851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.82343594e-17 -1.73202256e-17] [ 0.00000000e+00 1.00000000e+00 -3.31600171e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.76913300791998,0.3904233142670182,0.4312329476615437,80.74082490191086,0.42520123311292946,0.3761224532497327,0.20773469826829313,0.08521627995217917,0.9006971568230528,0.92031987090796,0.40231390003217005,0.28308667367109464,0.9149025490821353,0.3071491062986851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037757708542846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7792,0.38970388,0.4328732,81.0303,0.57299541,0.62508108,0.20880056,0.91232408,0.59949436,0.42122772,0.59726677,0.71708834,0.91728246,0.69011398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21874e+01 -3.95926e-07 -2.46598e+00] (Cartesian), [-0.99999996 -1.00000013 -0.50001242] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.77919921423742,0.3897031580561524,0.4328690054150244,81.03033480063984,0.5729953262549321,0.3749188700926289,0.7911993501595996,0.08766350116265365,0.9005055865293008,0.07877219389237668,0.4027208029515985,0.2829116134345677,0.08271745158646697,0.30987359626295286 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.68774131e-17 -1.70853838e-17] [ 0.00000000e+00 1.00000000e+00 1.58110508e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.77919921423742,0.3897031580561524,0.4328690054150244,81.03033480063984,0.5729953262549321,0.3749188700926289,0.7911993501595996,0.08766350116265365,0.9005055865293008,0.07877219389237668,0.4027208029515985,0.2829116134345677,0.08271745158646697,0.30987359626295286 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003761849444581032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7842,0.38874934,0.43562567,81.7127,0.56848383,0.62699161,0.21020419,0.90739628,0.59967556,0.42348522,0.59594086,0.71733863,0.92021234,0.68620517 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68136 2.29055 -5.01482] (Cartesian), [-9.99995705e-01 -5.82210441e-06 -9.99990074e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.784199510476864,0.3887532915957028,0.43562827957830613,81.7126889335417,0.43151111252308605,0.37300762898127005,0.21019912731169896,0.0926136449004269,0.9003236716969911,0.9234801596170437,0.40406906526515796,0.28266060781287616,0.9202072853591585,0.3138047570637863 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.85347387e-16 4.67629036e-17] [ 0.00000000e+00 1.00000000e+00 -1.62417318e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.784199510476864,0.3887532915957028,0.43562827957830613,81.7126889335417,0.43151111252308605,0.37300762898127005,0.21019912731169896,0.0926136449004269,0.9003236716969911,0.9234801596170437,0.40406906526515796,0.28266060781287616,0.9202072853591585,0.3138047570637863 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003746174250626441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7926,0.38774316,0.43840205,82.6091,0.5623347,0.62904475,0.21159666,0.90160729,0.59989564,0.42672985,0.59421988,0.71748175,0.92280086,0.68239825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.76466e-01 1.20077e-06 -2.55741e+00] (Cartesian), [-6.47148479e-07 -1.21931112e-07 -5.00007874e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.792588692758056,0.387740883230924,0.43839894576834426,82.60912378981692,0.5623349632521959,0.6290443647095219,0.2115969227511237,0.9015994202993804,0.09989525941203548,0.9267301151707785,0.5942120040910697,0.7174813625748304,0.922801124027529,0.6823903799105513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.33933281e-08 1.00000016e+00 9.53849014e-09] [ 1.00000014e+00 -1.33933280e-08 6.91210236e-09] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.792588692758056,0.387740883230924,0.43839894576834426,82.60912378981692,0.5623349632521959,0.6290443647095219,0.2115969227511237,0.9015994202993804,0.09989525941203548,0.9267301151707785,0.5942120040910697,0.7174813625748304,0.922801124027529,0.6823903799105513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003735824278150678 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8092,0.38703723,0.43968262,83.1417,0.55845968,0.6302647,0.21248752,0.89833661,0.60012615,0.42893414,0.59337914,0.71747286,0.92420492,0.68032883 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.31346e-01 -6.63658e-07 -5.14053e+00] (Cartesian), [-4.59575468e-07 -7.49977279e-07 -9.99997078e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.809187509554352,0.3870392341336739,0.43968377878260595,83.14170357958488,0.44154017829784065,0.36973469707641904,0.21248737948249607,0.10166630769791984,0.899873240385322,0.9289339900420422,0.4066237820181582,0.28252653345443424,0.9242047764751591,0.3196740925271173 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.80765985e-07 -1.00000017e+00 -2.37200783e-08] [-9.99999756e-01 2.80765985e-07 2.75635666e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.809187509554352,0.3870392341336739,0.43968377878260595,83.14170357958488,0.44154017829784065,0.36973469707641904,0.21248737948249607,0.10166630769791984,0.899873240385322,0.9289339900420422,0.4066237820181582,0.28252653345443424,0.9242047764751591,0.3196740925271173 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003727645782302323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8285,0.38646489,0.44041933,83.5203,0.5555423,0.63116726,0.2131906,0.89606015,0.60035721,0.43066295,0.59288861,0.71742584,0.92520047,0.67888606 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25410e+01 7.11134e-07 -4.86640e+00] (Cartesian), [-0.99999268 -0.99999236 -0.99998599] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.828536521844141,0.3864652413252036,0.44042158740159576,83.52029812242247,0.44445785786379843,0.6311747427464389,0.7868095597888949,0.8960741657985931,0.1003646947052017,0.0693372021705445,0.5929026211123232,0.7174333235826811,0.07479968347200583,0.6789000724353023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.32837926e-07 1.00000031e+00 4.70615802e-08] [ 9.99999377e-01 -6.32837926e-07 -6.24028428e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.828536521844141,0.3864652413252036,0.44042158740159576,83.52029812242247,0.44445785786379843,0.6311747427464389,0.7868095597888949,0.8960741657985931,0.1003646947052017,0.0693372021705445,0.5929026211123232,0.7174333235826811,0.07479968347200583,0.6789000724353023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003720497545412577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8494,0.38595203,0.44089996,83.8244,0.55307275,0.63192721,0.21381048,0.89425243,0.60059129,0.43216145,0.59256419,0.71736465,0.92601468,0.67772926 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.27457 2.28665 -2.42595] (Cartesian), [-1.00000122e+00 1.03650646e-06 -5.00000846e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.84939618269127,0.38595128619557,0.440899168200906,83.82436013100255,0.5530738769846222,0.36807269962554257,0.7861906513003082,0.10574672660321927,0.899408621675484,0.06783967772912675,0.4074349633100445,0.2826352581697722,0.0739864495848708,0.3222698974282858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.02241738e-17 8.48039016e-18] [ 0.00000000e+00 -1.00000000e+00 1.44338746e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.84939618269127,0.38595128619557,0.440899168200906,83.82436013100255,0.5530738769846222,0.36807269962554257,0.7861906513003082,0.10574672660321927,0.899408621675484,0.06783967772912675,0.4074349633100445,0.2826352581697722,0.0739864495848708,0.3222698974282858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003713952631733983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8714,0.38547265,0.44121165,84.0825,0.5508669,0.63260646,0.21438451,0.892727,0.6008303,0.43352046,0.59234212,0.71729656,0.9267259,0.67673988 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25603e+01 -2.54512e-07 -4.83989e+00] (Cartesian), [-0.99999945 -0.99999956 -0.99998629] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.871418397530523,0.38547138167702083,0.441215115103553,84.08254684841978,0.4491330490287516,0.6326069493948403,0.7856154375691742,0.8927407065940081,0.10083078800141232,0.0664794833789155,0.5923558257969099,0.7172970494046271,0.07327404349945092,0.676753590947432 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.34291821e-17 -2.00927403e-17] [ 0.00000000e+00 -1.00000000e+00 -4.75820708e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.871418397530523,0.38547138167702083,0.441215115103553,84.08254684841978,0.4491330490287516,0.6326069493948403,0.7856154375691742,0.8927407065940081,0.10083078800141232,0.0664794833789155,0.5923558257969099,0.7172970494046271,0.07327404349945092,0.676753590947432 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003707795520031402 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8945,0.38500988,0.4414141,84.3086,0.54883581,0.63323536,0.21493121,0.89139446,0.6010759,0.43478483,0.59219271,0.71722463,0.92737107,0.67586191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85380e-01 -7.51625e-07 -5.20547e+00] (Cartesian), [-2.97869252e-07 -6.26124149e-07 -9.99997465e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.894495652617886,0.38501173557244434,0.44141504116577474,84.3086461641923,0.4511640242598077,0.3667641784584734,0.21493104190751638,0.10860807193002331,0.8989236426512497,0.9347846708031273,0.4078098213317565,0.28277490320998133,0.927370904870662,0.32414062083976614 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.68545742e-18 3.39514125e-18] [ 0.00000000e+00 1.00000000e+00 -3.54375265e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.894495652617886,0.38501173557244434,0.44141504116577474,84.3086461641923,0.4511640242598077,0.3667641784584734,0.21493104190751638,0.10860807193002331,0.8989236426512497,0.9347846708031273,0.4078098213317565,0.28277490320998133,0.927370904870662,0.32414062083976614 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003701894545633316 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9186,0.38456698,0.44152837,84.5105,0.54692841,0.63383198,0.21546173,0.890204,0.60132979,0.43598082,0.59209982,0.71715043,0.92797125,0.67506353 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22508e+01 1.22987e-06 -2.21219e+00] (Cartesian), [-0.99999644 -0.9999959 -0.50001163] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.918618934619886,0.38456328000251966,0.44152349791686424,84.51052340513144,0.5469286815158951,0.633835803076694,0.21546199377459127,0.8901923730976038,0.10133362022383663,0.9359810872609121,0.5920881945410812,0.7171542618166271,0.9279715198618245,0.6750519009337368 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.97494692e-07 -1.00000015e+00 2.16814259e-09] [-1.00000044e+00 -1.97494692e-07 -2.68997167e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.918618934619886,0.38456328000251966,0.44152349791686424,84.51052340513144,0.5469286815158951,0.633835803076694,0.21546199377459127,0.8901923730976038,0.10133362022383663,0.9359810872609121,0.5920881945410812,0.7171542618166271,0.9279715198618245,0.6750519009337368 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003696285919041811 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.944,0.38411755,0.44151875,84.682,0.54520001,0.63439251,0.21596887,0.88918404,0.60159012,0.43708723,0.59208267,0.7170797,0.92852142,0.67435538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26080e+01 4.53705e-07 -4.81473e+00] (Cartesian), [-0.99999622 -0.99999602 -0.99998449] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.944011244307704,0.38411838646676844,0.4415222613394943,84.68198601798574,0.4548000915420496,0.6343963980730667,0.7840312252647215,0.8891995545262199,0.10159400328920354,0.06291287205297573,0.5920981794495672,0.7170835805629556,0.07147867764739523,0.6743708862167157 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.88715925e-16 -1.43235497e-17] [ 0.00000000e+00 -1.00000000e+00 -2.40100095e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.944011244307704,0.38411838646676844,0.4415222613394943,84.68198601798574,0.4548000915420496,0.6343963980730667,0.7840312252647215,0.8891995545262199,0.10159400328920354,0.06291287205297573,0.5920981794495672,0.7170835805629556,0.07147867764739523,0.6743708862167157 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003691257114428312 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9713,0.38365925,0.44133052,84.7947,0.54388418,0.63488251,0.2164157,0.88848251,0.60184804,0.43800893,0.59222078,0.71702886,0.92898115,0.67380701 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67485e-01 -1.03782e-06 -5.24096e+00] (Cartesian), [-5.40083501e-07 -9.92004177e-07 -9.99996019e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.971275627249016,0.3836625331294015,0.44133261987240896,84.79465433438772,0.45611559586045436,0.36511672606050416,0.21641547056774213,0.11152146804098173,0.8981511894157375,0.9380087034414789,0.40778319891482373,0.2829703709536693,0.9289809277197882,0.3261969735404211 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.58956996e-07 1.00000018e+00 -7.01296765e-09] [ 1.00000072e+00 3.58956996e-07 4.31011179e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.971275627249016,0.3836625331294015,0.44133261987240896,84.79465433438772,0.45611559586045436,0.36511672606050416,0.21641547056774213,0.11152146804098173,0.8981511894157375,0.9380087034414789,0.40778319891482373,0.2829703709536693,0.9289809277197882,0.3261969735404211 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003686528678468212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0004,0.38317889,0.44100197,84.867,0.54285278,0.63533768,0.21683002,0.8879934,0.60211154,0.43881182,0.59247347,0.7169936,0.9293851,0.67336268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23251e+01 1.56363e-06 -2.18729e+00] (Cartesian), [-0.99999484 -0.99999416 -0.4999965 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.000424354607174,0.3831821400828211,0.4410025065097404,84.86700134432206,0.5428531239940484,0.3646678248746902,0.7831703157331791,0.11201010543024958,0.8978939634193452,0.061188522980049204,0.40753002833220053,0.28301190488477923,0.0706152380993604,0.3266408184926748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.84075746e-07 1.00000018e+00 -4.22595370e-09] [ 1.00000060e+00 2.84075746e-07 3.48675084e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.000424354607174,0.3831821400828211,0.4410025065097404,84.86700134432206,0.5428531239940484,0.3646678248746902,0.7831703157331791,0.11201010543024958,0.8978939634193452,0.061188522980049204,0.40753002833220053,0.28301190488477923,0.0706152380993604,0.3266408184926748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036818794505526966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0316,0.38266731,0.44056485,84.9134,0.54200028,0.63578804,0.21723653,0.88763347,0.60238887,0.43954769,0.59280619,0.71696818,0.92975854,0.67298106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20810e-05 3.43997e-07 -3.13535e-06] (Cartesian), [-1.86988433e-06 -1.72045327e-06 -7.47881268e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.031551324838357,0.38266797653438156,0.44056545897005484,84.91335360606286,0.45799979883344955,0.36421016291720676,0.21723660433290798,0.11236578067915337,0.8976093335382498,0.9395477620595065,0.40719306584602055,0.28303002136254296,0.9297586149733075,0.3270181872093325 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.94898776e-16 -1.61145077e-17] [ 0.00000000e+00 1.00000000e+00 -1.55873343e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.031551324838357,0.38266797653438156,0.44056545897005484,84.91335360606286,0.45799979883344955,0.36421016291720676,0.21723660433290798,0.11236578067915337,0.8976093335382498,0.9395477620595065,0.40719306584602055,0.28303002136254296,0.9297586149733075,0.3270181872093325 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003677183863389819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0649,0.38210843,0.44002851,84.9397,0.54128413,0.63625258,0.21765029,0.88736544,0.60268708,0.4402401,0.593206,0.71694972,0.93011451,0.6726429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27213e+01 7.17682e-07 -4.81811e+00] (Cartesian), [-1.00000138 -1.00000107 -0.99998586] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.064908976806857,0.38210994761101086,0.44003215528727097,84.93970338275376,0.4587160227006003,0.6362513587098162,0.7823498672371584,0.8873795757469358,0.10268585643064876,0.05976005839092772,0.5932201369905459,0.716948501737898,0.06988564860925345,0.6726570440204744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.59886018e-18 6.59918357e-19] [0.00000000e+00 1.00000000e+00 4.25327623e-19] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.064908976806857,0.38210994761101086,0.44003215528727097,84.93970338275376,0.4587160227006003,0.6362513587098162,0.7823498672371584,0.8873795757469358,0.10268585643064876,0.05976005839092772,0.5932201369905459,0.716948501737898,0.06988564860925345,0.6726570440204744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036720100970375254 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.101,0.3814974,0.43939344,84.9476,0.54069518,0.63674774,0.21808362,0.8871731,0.60301341,0.44089809,0.59366949,0.71693623,0.93045907,0.67234136 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.22741e-05 1.03163e-06 4.09593e-07] (Cartesian), [-2.06104985e-06 -1.61411516e-06 -7.97818444e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.100952831658384,0.38149630096718723,0.43939496653418253,84.9476065514393,0.4593050400778843,0.3632504249759485,0.2180838470245852,0.11282681768167824,0.8969847501590922,0.940898310357513,0.40633043059972596,0.2830619322856902,0.9304592982569194,0.32765855744570405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.43107450e-19 -1.05249868e-17] [ 0.00000000e+00 -1.00000000e+00 8.15828943e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.100952831658384,0.38149630096718723,0.43939496653418253,84.9476065514393,0.4593050400778843,0.3632504249759485,0.2180838470245852,0.11282681768167824,0.8969847501590922,0.940898310357513,0.40633043059972596,0.2830619322856902,0.9304592982569194,0.32765855744570405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003666493324023311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1403,0.38080608,0.43863825,84.938,0.54023148,0.63729085,0.21854865,0.88704517,0.60337775,0.44152928,0.59419723,0.7169261,0.93079798,0.67207122 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67600e-01 1.16030e-06 -5.28316e+00] (Cartesian), [-8.83546018e-07 -3.81592611e-07 -9.99986465e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.140293765742493,0.3808094223063056,0.43864215146807334,84.93800845088147,0.4597687691409402,0.6372902139911087,0.7814515965185171,0.8870587103799923,0.10337711356032053,0.05847096657571404,0.5942107609889784,0.7169254714635778,0.06920227075961105,0.6720847542867707 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.37309009e-16 7.06030806e-18] [ 0.00000000e+00 -1.00000000e+00 6.98521659e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.140293765742493,0.3808094223063056,0.43864215146807334,84.93800845088147,0.4597687691409402,0.6372902139911087,0.7814515965185171,0.8870587103799923,0.10337711356032053,0.05847096657571404,0.5942107609889784,0.7169254714635778,0.06920227075961105,0.6720847542867707 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003660610418439581 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1839,0.3800261,0.43774161,84.908,0.53991699,0.63790454,0.21906035,0.88698286,0.60379387,0.44213239,0.59479891,0.71691745,0.93113362,0.67183519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28460e+01 -5.06345e-07 -4.83821e+00] (Cartesian), [-1.00000128 -1.0000015 -0.99998889] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.18391389868231,0.3800242223064724,0.4377446782626697,84.90803309870796,0.4600829009798416,0.6379031547217315,0.7809395447527837,0.8869939620541953,0.1037924796150349,0.05786750324510319,0.5948100207414064,0.7169160682895386,0.0688662745666385,0.6718462969732293 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.98132240e-16 -5.64732315e-18] [ 0.00000000e+00 1.00000000e+00 8.23046466e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.18391389868231,0.3800242223064724,0.4377446782626697,84.90803309870796,0.4600829009798416,0.6379031547217315,0.7809395447527837,0.8869939620541953,0.1037924796150349,0.05786750324510319,0.5948100207414064,0.7169160682895386,0.0688662745666385,0.6718462969732293 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036541920118688545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2333,0.37910458,0.43666059,84.8538,0.53978915,0.63861953,0.21963936,0.88699042,0.60428301,0.44270496,0.59548929,0.71690758,0.93147062,0.67163764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22250e+01 -7.18858e-07 4.50247e-01] (Cartesian), [-9.99996814e-01 -9.99997124e-01 -5.90501863e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.23332274796564,0.37910202427556294,0.43665590832137985,84.85380454873135,0.4602106984804427,0.6386225598639057,0.7803604816044812,0.8869845115767052,0.10428604052100532,0.0572948839833289,0.5954833859579249,0.7169106149045776,0.06852922425794214,0.6716317388357282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.87411035e-07 9.99999583e-01 -2.75933801e-08] [ 1.00000001e+00 2.87411035e-07 1.17764230e-08] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.23332274796564,0.37910202427556294,0.43665590832137985,84.85380454873135,0.4602106984804427,0.6386225598639057,0.7803604816044812,0.8869845115767052,0.10428604052100532,0.0572948839833289,0.5954833859579249,0.7169106149045776,0.06852922425794214,0.6716317388357282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036469572356929913 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.291,0.37797575,0.43530225,84.768,0.53991133,0.63948236,0.22031692,0.88708044,0.60488113,0.44324138,0.59629639,0.71689183,0.93181521,0.67148802 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26231e+01 1.35879e-06 -2.20851e+00] (Cartesian), [-0.99999078 -0.99999019 -0.50001002] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.291044198235449,0.377978150555795,0.43529671288258104,84.76796391430045,0.5399116238902414,0.3605271590192889,0.779683371091674,0.11290953934330705,0.8951283892435136,0.05675890783445504,0.40369358995312243,0.28311768639426704,0.0681850798056399,0.3285019552774464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.09841107e-16 -2.22272473e-17] [ 0.00000000e+00 1.00000000e+00 -8.32149404e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.291044198235449,0.377978150555795,0.43529671288258104,84.76796391430045,0.5399116238902414,0.3605271590192889,0.779683371091674,0.11290953934330705,0.8951283892435136,0.05675890783445504,0.40369358995312243,0.28311768639426704,0.0681850798056399,0.3285019552774464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036383633600435435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3617,0.37653397,0.43352452,84.6374,0.54038955,0.64057098,0.22114661,0.88727823,0.60565629,0.44373447,0.59727385,0.71686105,0.93217932,0.67140307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26983e+01 4.81024e-07 -2.22157e+00] (Cartesian), [-0.99999289 -0.99999268 -0.50000586] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.361749491561735,0.37653387484186657,0.4335205406156572,84.63735459100246,0.5403896527803957,0.35943624110201755,0.7788534909022623,0.11271591148607607,0.8943509300245089,0.05626563334317334,0.40272028763888024,0.2831461665724204,0.06782077893596021,0.3285910684044975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.71264369e-16 4.95742595e-18] [ 0.00000000e+00 -1.00000000e+00 3.35456896e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.361749491561735,0.37653387484186657,0.4335205406156572,84.63735459100246,0.5403896527803957,0.35943624110201755,0.7788534909022623,0.11271591148607607,0.8943509300245089,0.05626563334317334,0.40272028763888024,0.2831461665724204,0.06782077893596021,0.3285910684044975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036271261848687146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4559,0.37450525,0.43100057,84.4349,0.5414214,0.64204325,0.22224022,0.88763784,0.60676513,0.444181,0.59854269,0.71679448,0.93259028,0.67141508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50392e-01 -1.16574e-08 -2.66127e+00] (Cartesian), [-1.54036645e-06 -1.54536448e-06 -4.99994305e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.455864759145237,0.37450639317108286,0.43100443996989557,84.43492736649297,0.5414214010226359,0.6420417028533962,0.22224021934979574,0.8876435331094195,0.10676359125400059,0.9441809956216424,0.5985483812065797,0.7167929401312729,0.9325902811824982,0.6714207762541902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.09665739e-07 -1.00000062e+00 -3.44714738e-08] [-1.00000030e+00 2.09665740e-07 -3.72945817e-09] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.455864759145237,0.37450639317108286,0.43100443996989557,84.43492736649297,0.5414214010226359,0.6420417028533962,0.22224021934979574,0.8876435331094195,0.10676359125400059,0.9441809956216424,0.5985483812065797,0.7167929401312729,0.9325902811824982,0.6714207762541902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036082611466608005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6118,0.37093833,0.4265767,84.0708,0.54359507,0.64444003,0.22398731,0.88833816,0.60880106,0.44461674,0.60053902,0.71662025,0.93314403,0.67162661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.54448e-05 1.70264e-07 -6.49293e-06] (Cartesian), [-1.18701549e-06 -1.11422498e-06 -1.30261122e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.611766654209761,0.3709386747120963,0.42657627735997355,84.07075415553172,0.4564049643492363,0.3555588148890936,0.22398734229059333,0.11166053372504536,0.8911977866654104,0.9446167768477087,0.3994596738833598,0.2833785980069261,0.9331440697816981,0.328372085960976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.02986464e-08 -9.99999792e-01 1.00802533e-08] [-9.99999822e-01 -2.02986463e-08 6.93513270e-09] [ 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 A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.611766654209761,0.3709386747120963,0.42657627735997355,84.07075415553172,0.4564049643492363,0.3555588148890936,0.22398734229059333,0.11166053372504536,0.8911977866654104,0.9446167768477087,0.3994596738833598,0.2833785980069261,0.9331440697816981,0.328372085960976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034325926702326727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6415,0.34913316,0.40156141,82.9649,0.54094278,0.65823703,0.23710202,0.8920158,0.62296661,0.4597744,0.61851921,0.71548583,0.94483966,0.67136396 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43799e-05 -1.00792e-07 -5.23791e-06] (Cartesian), [-9.72464638e-07 -1.01479015e-06 -1.02904245e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.64147247898612,0.3491343748342657,0.40156149808009434,82.96493424811847,0.4590571999923473,0.34176197300387234,0.23710199768500628,0.10798316888174142,0.8770324012377426,0.9597743756387984,0.38147975643599197,0.28451317863477565,0.9448396405789202,0.3286350077368694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.81587787e-16 2.87930795e-18] [ 0.00000000e+00 1.00000000e+00 -4.05958596e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.64147247898612,0.3491343748342657,0.40156149808009434,82.96493424811847,0.4590571999923473,0.34176197300387234,0.23710199768500628,0.10798316888174142,0.8770324012377426,0.9597743756387984,0.38147975643599197,0.28451317863477565,0.9448396405789202,0.3286350077368694 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only