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=11.815786959485267,0.41278732505241184,0.4075675544791965,79.14758601286802,0.3918375341182597,0.6100626363439863,0.757715828495118,0.9339212093986586,0.5889152436078184,0.6100461964525262,0.5773172109744795,0.7075133790680095,0.06422194132189542,0.80124132165811 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.02530699115786697 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 0.0006958838016140964 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.815786959485267,0.41278732505241184,0.4075675544791965,79.14758601286802,0.3918375341182597,0.6100626363439863,0.757715828495118,0.9339212093986586,0.5889152436078184,0.6100461964525262,0.5773172109744795,0.7075133790680095,0.06422194132189542,0.80124132165811 --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 0.003733702012517502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8114,0.41290618,0.40769934,79.1649,0.60823715,0.88993087,0.25776501,0.066140185,0.9110562,0.11002954,0.42277204,0.7924819,0.56434587,0.19874238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22643e+01 4.01384e-07 -2.36335e+00] (Cartesian), [-0.99999952 -0.99999936 -0.49999957] (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=11.81140684843764,0.41291013672803994,0.40769932485196875,79.16491163597401,0.6082372351702103,0.3899314284916815,0.7577650939955249,0.06614061358710188,0.41105675948044595,0.6100296236670927,0.4227724668215791,0.2924824651277509,0.06434594870236134,0.19874281372111624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.57857031e-17 -2.56495951e-17] [ 0.00000000e+00 1.00000000e+00 -4.17732677e-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=11.81140684843764,0.41291013672803994,0.40769932485196875,79.16491163597401,0.6082372351702103,0.3899314284916815,0.7577650939955249,0.06614061358710188,0.41105675948044595,0.6100296236670927,0.4227724668215791,0.2924824651277509,0.06434594870236134,0.19874281372111624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037337618648764356 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8109,0.41292366,0.4077166,79.167,0.60824609,0.88993021,0.25777097,0.066146184,0.9110528,0.11002752,0.42278149,0.79248148,0.56436098,0.19873887 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50845e-05 -6.13169e-08 -1.31548e-05] (Cartesian), [-1.05128438e-06 -1.07642968e-06 -2.78177218e-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=11.810869333097834,0.4129253051472895,0.4077155050963746,79.16702216156982,0.3917538969648705,0.3899291421933766,0.24222901653268072,0.06614340204776181,0.41105173938389794,0.3899724653769327,0.42277870519230665,0.2924804118459121,0.9356390096793654,0.19873609064322761 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.37735570e-16 -6.76387789e-19] [ 0.00000000e+00 -1.00000000e+00 1.85512583e-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=11.810869333097834,0.4129253051472895,0.4077155050963746,79.16702216156982,0.3917538969648705,0.3899291421933766,0.24222901653268072,0.06614340204776181,0.41105173938389794,0.3899724653769327,0.42277870519230665,0.2924804118459121,0.9356390096793654,0.19873609064322761 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003733829080941302 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8103,0.41294463,0.40772885,79.1694,0.60825652,0.88992947,0.25777784,0.066153018,0.91104905,0.11002516,0.42279209,0.79248093,0.56437802,0.19873501 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.52794e-01 -3.72302e-07 -2.36472e+00] (Cartesian), [-1.61074579e-06 -1.76342378e-06 -4.99990604e-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=11.81026961004319,0.41294204304868176,0.40773354095050407,79.16942289725759,0.6082564389190699,0.38992778423672614,0.7577777598613489,0.06616241446961113,0.4110473619000805,0.6100250880189257,0.4228014868241028,0.2924792412913573,0.06437794033144247,0.1987444047050495 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.62892951e-17 -1.21615491e-17] [ 0.00000000e+00 1.00000000e+00 1.71623873e-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=11.81026961004319,0.41294204304868176,0.40773354095050407,79.16942289725759,0.6082564389190699,0.38992778423672614,0.7577777598613489,0.06616241446961113,0.4110473619000805,0.6100250880189257,0.4228014868241028,0.2924792412913573,0.06437794033144247,0.1987444047050495 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003733904524061084 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8096,0.41296064,0.40775301,79.1721,0.608268,0.88992865,0.25778546,0.066160635,0.91104481,0.11002255,0.42280399,0.79248034,0.56439709,0.19873062 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.05427e-01 1.73136e-09 -4.72951e+00] (Cartesian), [-2.93149876e-07 -2.92439851e-07 -9.99997969e-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=11.80959483824068,0.4129609756824483,0.40775384038004914,79.17210287702808,0.3917319975039518,0.38992835432932216,0.24221454199534925,0.06616266561931594,0.41104451675126774,0.38997744626144365,0.4228060173015442,0.2924800511608967,0.9356029120691032,0.19873265507095805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.53986027e-07 1.00000023e+00 6.79910315e-08] [ 9.99999307e-01 -6.53986027e-07 -1.03197542e-07] [ 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=11.80959483824068,0.4129609756824483,0.40775384038004914,79.17210287702808,0.3917319975039518,0.38992835432932216,0.24221454199534925,0.06616266561931594,0.41104451675126774,0.38997744626144365,0.4228060173015442,0.2924800511608967,0.9356029120691032,0.19873265507095805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037339892106002135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8088,0.41298015,0.40778064,79.1751,0.60828086,0.88992773,0.25779402,0.066169184,0.91104004,0.11001962,0.42281735,0.79247968,0.56441846,0.19872571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18088e+01 -2.91138e-07 2.22523e-03] (Cartesian), [-9.99996244e-01 -9.99996364e-01 -6.66565901e-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=11.808837827408105,0.41298222759579,0.40777660730463655,79.17511006071199,0.39171908480546025,0.38993142463090336,0.2422059225408677,0.06616251878921653,0.4110437406372114,0.3899803229256064,0.4228106827412712,0.29248337732428564,0.9355814774813926,0.1987190479000136 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.99378110e-16 -4.59589263e-17] [ 0.00000000e+00 -1.00000000e+00 3.26921611e-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=11.808837827408105,0.41298222759579,0.40777660730463655,79.17511006071199,0.39171908480546025,0.38993142463090336,0.2422059225408677,0.06616251878921653,0.4110437406372114,0.3899803229256064,0.4228106827412712,0.29248337732428564,0.9355814774813926,0.1987190479000136 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037340842390973066 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.808,0.41300813,0.4077998,79.1785,0.60829532,0.8899267,0.25780363,0.066178763,0.91103471,0.11001631,0.4228323,0.79247894,0.56444248,0.19872016 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.05094e-01 2.30681e-07 -4.72946e+00] (Cartesian), [-7.98905727e-07 -7.04301732e-07 -9.99992076e-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=11.80798806387588,0.4130060744086546,0.4078021819166711,79.17849027252498,0.3917047232540628,0.38992594478514886,0.24219641758886767,0.06618668630075275,0.411033957050996,0.3899837345919513,0.4228402256480912,0.29247819226797445,0.9355575659352753,0.19872808260018848 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.86199371e-18 -1.06364919e-16] [ 0.00000000e+00 -1.00000000e+00 -2.30981922e-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=11.80798806387588,0.4130060744086546,0.4078021819166711,79.17849027252498,0.3917047232540628,0.38992594478514886,0.24219641758886767,0.06618668630075275,0.411033957050996,0.3899837345919513,0.4228402256480912,0.29247819226797445,0.9355575659352753,0.19872808260018848 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734190943318605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.807,0.41303464,0.40783434,79.1823,0.60831154,0.88992555,0.25781444,0.066189523,0.91102871,0.11001258,0.4228491,0.7924781,0.56446941,0.19871393 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22594e+01 -8.57593e-08 -2.36193e+00] (Cartesian), [-0.99999254 -0.99999257 -0.5000071 ] (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=11.807034625625864,0.4130328426167437,0.4078308660913462,79.18228666755638,0.6083115205417353,0.3899329917131438,0.7578144191661565,0.06618242651547246,0.41103615997819953,0.6100125635803726,0.4228420031880211,0.2924855484455944,0.06446939011956061,0.19870683701806025 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.04815060e-07 -9.99999730e-01 -2.70099069e-09] [-9.99999299e-01 3.04815060e-07 7.70248212e-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=11.807034625625864,0.4130328426167437,0.4078308660913462,79.18228666755638,0.6083115205417353,0.3899329917131438,0.7578144191661565,0.06618242651547246,0.41103615997819953,0.6100125635803726,0.4228420031880211,0.2924855484455944,0.06446939011956061,0.19870683701806025 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037343107008131456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.806,0.41306116,0.40786041,79.1865,0.60832971,0.88992426,0.25782658,0.066201592,0.91102199,0.11000838,0.42286794,0.79247715,0.5644996,0.19870694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.04690e-01 -1.67719e-08 -4.72944e+00] (Cartesian), [-1.97724469e-06 -1.98412321e-06 -9.99993770e-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=11.805965117364233,0.4130628723359694,0.4078630427193489,79.18654927401438,0.39167028561953743,0.38992228310341615,0.24217341950110072,0.06620782212939735,0.4110200077921895,0.3899916161686886,0.42287416966447,0.29247517139857093,0.9355003934650599,0.1987131681765706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.40056037e-07 1.00000002e+00 -9.21641262e-09] [ 1.00000022e+00 1.40056037e-07 2.74037525e-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=11.805965117364233,0.4130628723359694,0.4078630427193489,79.18654927401438,0.39167028561953743,0.38992228310341615,0.24217341950110072,0.06620782212939735,0.4110200077921895,0.3899916161686886,0.42287416966447,0.29247517139857093,0.9355003934650599,0.1987131681765706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734445139596538 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8048,0.41309467,0.40790187,79.1913,0.60835009,0.88992283,0.25784022,0.066215131,0.91101445,0.11000364,0.42288906,0.79247607,0.56453348,0.19869907 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.52233e-01 9.19621e-08 -2.36477e+00] (Cartesian), [-1.14252443e-06 -1.10480806e-06 -5.00009222e-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=11.804765265643647,0.4130965651177233,0.40789913990684346,79.19133740691223,0.6083501079712801,0.3899217076897368,0.7578402418379044,0.06620590891787592,0.41101332280125846,0.6100036586332706,0.42287984023996716,0.2924749508251303,0.06453349435457761,0.1986898475602512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.34274666e-07 -9.99999486e-01 9.54553500e-08] [-1.00000053e+00 -7.34274666e-07 -9.64623632e-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=11.804765265643647,0.4130965651177233,0.40789913990684346,79.19133740691223,0.6083501079712801,0.3899217076897368,0.7578402418379044,0.06620590891787592,0.41101332280125846,0.6100036586332706,0.42287984023996716,0.2924749508251303,0.06453349435457761,0.1986898475602512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734596054953486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8034,0.4131352,0.40794178,79.1967,0.60837295,0.88992124,0.25785556,0.066230329,0.91100598,0.10999829,0.42291277,0.79247485,0.56457145,0.19869023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22555e+01 1.90117e-09 -2.36071e+00] (Cartesian), [-1.0000005 -1.0000005 -0.50000503] (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=11.80341896026666,0.41313438937712454,0.4079396406312194,79.19671746732038,0.6083729512397582,0.3899207383633889,0.7578555619822642,0.06622529725202098,0.4110054810675505,0.6099982854433033,0.4229077352123365,0.2924743535314378,0.06457145283125301,0.19868519586638822 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.55193764e-07 -1.00000035e+00 -7.69664391e-08] [-9.99999423e-01 6.55193764e-07 9.42100603e-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=11.80341896026666,0.41313438937712454,0.4079396406312194,79.19671746732038,0.6083729512397582,0.3899207383633889,0.7578555619822642,0.06622529725202098,0.4110054810675505,0.6099982854433033,0.4229077352123365,0.2924743535314378,0.06457145283125301,0.19868519586638822 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037347654588784354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8019,0.41317923,0.40798515,79.2028,0.60839856,0.88991946,0.2578728,0.066247365,0.91099648,0.10999223,0.42293933,0.79247347,0.56461405,0.19868026 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27057e+01 1.57372e-07 -4.72488e+00] (Cartesian), [-0.99999712 -0.99999705 -0.99999884] (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=11.801908431767517,0.4131768464645012,0.40798508855843807,79.20276188882778,0.39160147273283474,0.38992237564921584,0.24212722851356752,0.06624852057897268,0.4109993893447663,0.39000779829494414,0.4229404876112852,0.2924763839204616,0.9353859865261742,0.19868141932199057 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.80108315e-18 3.73531332e-17] [ 0.00000000e+00 -1.00000000e+00 -3.08173224e-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=11.801908431767517,0.4131768464645012,0.40798508855843807,79.20276188882778,0.39160147273283474,0.38992237564921584,0.24212722851356752,0.06624852057897268,0.4109993893447663,0.39000779829494414,0.4229404876112852,0.2924763839204616,0.9353859865261742,0.19868141932199057 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037349556027652104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8002,0.41322181,0.40803546,79.2096,0.60842727,0.88991749,0.25789219,0.066266479,0.91098581,0.1099854,0.42296913,0.7924719,0.56466179,0.19866906 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27037e+01 -2.87195e-07 -4.72428e+00] (Cartesian), [-1.00000137 -1.00000149 -0.99999503] (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=11.80021423144471,0.41322448263497946,0.408036059528205,79.20955260874517,0.39157267525856154,0.3899160553569818,0.2421077519344154,0.06627144597859225,0.41098437944491306,0.3900145445950969,0.42297409239869643,0.29247046419420575,0.9353381539997171,0.19867403186305754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.16406646e-16 1.03990480e-17] [ 0.00000000e+00 -1.00000000e+00 1.29309738e-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=11.80021423144471,0.41322448263497946,0.408036059528205,79.20955260874517,0.39157267525856154,0.3899160553569818,0.2421077519344154,0.06627144597859225,0.41098437944491306,0.3900145445950969,0.42297409239869643,0.29247046419420575,0.9353381539997171,0.19867403186305754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037351690566555643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7983,0.41327988,0.40809269,79.2172,0.60845944,0.88991529,0.25791399,0.06628791,0.91097386,0.10997768,0.42300252,0.7924701,0.56471532,0.19865646 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27014e+01 1.04994e-07 -4.72363e+00] (Cartesian), [-1.00000112 -1.00000108 -0.99999593] (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=11.798314538958067,0.41327788473237437,0.40809321416942407,79.21718303144571,0.3915405859169213,0.3899141921350806,0.2420860280715287,0.06629198308875406,0.41097275504540054,0.3900223392380801,0.4230065904153142,0.2924690021253329,0.9352847044406097,0.19866053421412722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.36598954e-17 -7.36765057e-18] [ 0.00000000e+00 -1.00000000e+00 -1.61814412e-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=11.798314538958067,0.41327788473237437,0.40809321416942407,79.21718303144571,0.3915405859169213,0.3899141921350806,0.2420860280715287,0.06629198308875406,0.41097275504540054,0.3900223392380801,0.4230065904153142,0.2924690021253329,0.9352847044406097,0.19866053421412722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003735408733004288 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7962,0.4133365,0.40815686,79.2258,0.60849552,0.88991286,0.25793854,0.066311951,0.91096045,0.10996896,0.42303995,0.79246806,0.56477535,0.19864227 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.51322e-01 6.25484e-08 -2.36466e+00] (Cartesian), [-6.39087022e-07 -6.13430394e-07 -4.99998732e-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=11.796184161241426,0.41333775499728703,0.40815731271239925,79.22576208089848,0.608495528315989,0.3899122339621659,0.7579385525202977,0.0663132183223909,0.41095982367361716,0.6099689755406035,0.4230412180097911,0.2924674300190766,0.06477536097485283,0.19864353817076053 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.61636276e-07 -1.00000070e+00 -1.26448069e-07] [-9.99999334e-01 9.61636276e-07 1.24220122e-07] [ 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=11.796184161241426,0.41333775499728703,0.40815731271239925,79.22576208089848,0.608495528315989,0.3899122339621659,0.7579385525202977,0.0663132183223909,0.41095982367361716,0.6099689755406035,0.4230412180097911,0.2924674300190766,0.06477536097485283,0.19864353817076053 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003735677789136965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7938,0.41340365,0.40823144,79.2354,0.60853594,0.88991016,0.25796617,0.066338903,0.91094542,0.10995911,0.4230819,0.79246571,0.56484263,0.1986263 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.51070e-01 6.62006e-08 -2.36468e+00] (Cartesian), [ 8.53215935e-08 1.12477402e-07 -5.00006554e-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=11.793795965819973,0.4134048558094638,0.4082291698575831,79.2354051085588,0.6085359496846203,0.38991026377357296,0.7579661801115244,0.06633234894868023,0.4109455156608388,0.609959123348941,0.4230753445985249,0.2924658106871427,0.06484264314182243,0.19861974446267494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.47838974e-16 9.29751385e-18] [ 0.00000000e+00 1.00000000e+00 -1.33937183e-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=11.793795965819973,0.4134048558094638,0.4082291698575831,79.2354051085588,0.6085359496846203,0.38991026377357296,0.7579661801115244,0.06633234894868023,0.4109455156608388,0.609959123348941,0.4230753445985249,0.2924658106871427,0.06484264314182243,0.19861974446267494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037359798974522644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7911,0.41348135,0.40830796,79.2462,0.60858123,0.88990719,0.25799728,0.066369116,0.91092856,0.10994799,0.4231289,0.79246302,0.56491806,0.19860831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26927e+01 9.67439e-08 -4.72111e+00] (Cartesian), [-1.00000211 -1.00000207 -0.99999061] (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=11.791118971223076,0.41348002143548135,0.4083097297606689,79.24624783548713,0.39141879030096083,0.38990509117957783,0.24200274335040434,0.06637850545745949,0.4109264658798333,0.3900520298791488,0.4231382929097858,0.2924609299403029,0.9350819630060817,0.19861769549447184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.82006401e-18 -1.77225864e-18] [ 0.00000000e+00 -1.00000000e+00 -1.56500465e-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=11.791118971223076,0.41348002143548135,0.4083097297606689,79.24624783548713,0.39141879030096083,0.38990509117957783,0.24200274335040434,0.06637850545745949,0.4109264658798333,0.3900520298791488,0.4231382929097858,0.2924609299403029,0.9350819630060817,0.19861769549447184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037363194276803166 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7881,0.41356113,0.40840339,79.2584,0.60863194,0.8899039,0.25803224,0.066402949,0.91090967,0.10993531,0.42318152,0.79245997,0.56500265,0.19858805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22386e+01 3.54747e-07 -2.35555e+00] (Cartesian), [-1.0000006 -1.00000045 -0.50001091] (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=11.788119899421961,0.4135640211073273,0.4083999996508527,79.25843803743038,0.6086320136792434,0.3899033790126214,0.7580323142946559,0.06639204271956922,0.4109091433064156,0.609935382617814,0.4231706174499381,0.29245944478843633,0.0650027225679769,0.19857714584466724 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.80096519e-16 -2.60496242e-17] [ 0.00000000e+00 -1.00000000e+00 -3.35882954e-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=11.788119899421961,0.4135640211073273,0.4083999996508527,79.25843803743038,0.6086320136792434,0.3899033790126214,0.7580323142946559,0.06639204271956922,0.4109091433064156,0.609935382617814,0.4231706174499381,0.29245944478843633,0.0650027225679769,0.19857714584466724 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003736700746610792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7848,0.41365997,0.40850078,79.2722,0.6086888,0.88990029,0.25807163,0.066440891,0.91088851,0.10992092,0.42324047,0.79245642,0.56509744,0.19856517 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.50130e-01 -2.84111e-07 -2.36459e+00] (Cartesian), [-1.35216830e-06 -1.46872999e-06 -5.00001180e-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=11.78475979101893,0.41365801614972375,0.40850115005698034,79.27215029077104,0.6086887454866265,0.38989888119952565,0.7580715754112647,0.0664397109274728,0.4108870959188966,0.6099208665846896,0.4232392873491657,0.2924550143032034,0.06509738080830263,0.1985639943913846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.21982925e-17 2.98609854e-17] [ 0.00000000e+00 1.00000000e+00 -1.43048987e-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=11.78475979101893,0.41365801614972375,0.40850115005698034,79.27215029077104,0.6086887454866265,0.38989888119952565,0.7580715754112647,0.0664397109274728,0.4108870959188966,0.6099208665846896,0.4232392873491657,0.2924550143032034,0.06509738080830263,0.1985639943913846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037371288654774806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.781,0.41375944,0.40861557,79.2876,0.6087524,0.88989633,0.25811607,0.066483379,0.91086478,0.10990467,0.42330645,0.79245234,0.56520364,0.19853939 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.49716e-01 3.48136e-07 -2.36457e+00] (Cartesian), [-1.24357093e-07 1.84813162e-08 -5.00002682e-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=11.780995139808715,0.4137632825953326,0.4086144932755567,79.28757733544867,0.6087524675824254,0.38989627516920833,0.7581161411161796,0.06648069685316305,0.41086473049015826,0.6099047419457944,0.42330376733496267,0.2924522896135069,0.06520371602630856,0.19853671319298916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.31200608e-16 6.69834484e-17] [ 0.00000000e+00 -1.00000000e+00 -1.00034905e-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=11.780995139808715,0.4137632825953326,0.4086144932755567,79.28757733544867,0.6087524675824254,0.38989627516920833,0.7581161411161796,0.06648069685316305,0.41086473049015826,0.6099047419457944,0.42330376733496267,0.2924522896135069,0.06520371602630856,0.19853671319298916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037376098259984574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7768,0.41388153,0.40874431,79.305,0.60882374,0.88989201,0.25816622,0.066531073,0.91083821,0.1098863,0.42338018,0.79244759,0.56532256,0.19851041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.49275e-01 -1.69699e-07 -2.36457e+00] (Cartesian), [-2.16205274e-07 -2.85837016e-07 -5.00009243e-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=11.776780251798188,0.4138809568901246,0.40874131170120154,79.30495259394324,0.6088237090105092,0.3898917591271702,0.7581661802770715,0.06652182959130792,0.4108379556968056,0.6098862682357489,0.4233709334000646,0.29244733645942644,0.06532252605369729,0.1985011638992613 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.75319695e-16 2.98360197e-17] [ 0.00000000e+00 1.00000000e+00 -1.68629987e-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=11.776780251798188,0.4138809568901246,0.40874131170120154,79.30495259394324,0.6088237090105092,0.3898917591271702,0.7581661802770715,0.06652182959130792,0.4108379556968056,0.6098862682357489,0.4233709334000646,0.29244733645942644,0.06532252605369729,0.1985011638992613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037381500117153296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7721,0.41401279,0.40888202,79.3245,0.60890359,0.88988732,0.25822285,0.066584519,0.91080843,0.10986551,0.4234626,0.79244206,0.56545571,0.19847772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.97537e-01 1.93639e-07 -4.72898e+00] (Cartesian), [-1.77834856e-06 -1.69888706e-06 -9.99999549e-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=11.772060242995428,0.41401261946111906,0.4088833043844384,79.3245202484257,0.39109645225716616,0.38988557679473246,0.24177719401732534,0.06658496977363249,0.41080668811865895,0.39013453457728803,0.42346305210713275,0.29244031779335455,0.9345443307181931,0.1984781675649594 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.46507328e-17 -1.94997619e-18] [ 0.00000000e+00 1.00000000e+00 5.83030164e-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=11.772060242995428,0.41401261946111906,0.4088833043844384,79.3245202484257,0.39109645225716616,0.38988557679473246,0.24177719401732534,0.06658496977363249,0.41080668811865895,0.39013453457728803,0.42346305210713275,0.29244031779335455,0.9345443307181931,0.1984781675649594 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037387564160025243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7668,0.41415678,0.40904069,79.3465,0.60899269,0.88988222,0.25828688,0.066644312,0.91077508,0.1098419,0.42355481,0.79243561,0.5656048,0.19844077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.96394e-01 -2.43239e-07 -4.72889e+00] (Cartesian), [-1.26418065e-06 -1.36400526e-06 -9.99997329e-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=11.766776440583728,0.41415991591449747,0.40904228185481517,79.34654589835559,0.3910072642888749,0.3898809062043147,0.241713068208736,0.06664698326883145,0.41077376980757574,0.3901580537960085,0.4235574784910505,0.29243429614974925,0.9343951521295888,0.19844344248471124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.23429063e-16 -3.42727540e-17] [ 0.00000000e+00 -1.00000000e+00 -6.51717836e-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=11.766776440583728,0.41415991591449747,0.40904228185481517,79.34654589835559,0.3910072642888749,0.3898809062043147,0.241713068208736,0.06664698326883145,0.41077376980757574,0.3901580537960085,0.4235574784910505,0.29243429614974925,0.9343951521295888,0.19844344248471124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037394375861295663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7609,0.41432203,0.40922038,79.3714,0.60909263,0.88987669,0.25835956,0.066711389,0.91073783,0.10981494,0.42365793,0.79242804,0.56577148,0.19839906 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65061e-05 -1.53509e-07 -6.22161e-06] (Cartesian), [-1.27145369e-06 -1.33446000e-06 -1.32076585e-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=11.760863852491676,0.4143244008693728,0.40922022700359934,79.3713754160553,0.3909073366935548,0.3898753905734327,0.24164040381630653,0.06671006788195077,0.41073653061140303,0.3901850305279341,0.4236566117960594,0.29242673793423357,0.9342284841157115,0.19839773707057695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.82907544e-16 2.03786904e-17] [ 0.00000000e+00 -1.00000000e+00 6.50090256e-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=11.760863852491676,0.4143244008693728,0.40922022700359934,79.3713754160553,0.3909073366935548,0.3898753905734327,0.24164040381630653,0.06671006788195077,0.41073653061140303,0.3901850305279341,0.4236566117960594,0.29242673793423357,0.9342284841157115,0.19839773707057695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037402024812818405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7542,0.41450715,0.40941961,79.3994,0.60920416,0.88987078,0.25844199,0.066786435,0.91069614,0.10978416,0.42377321,0.79241914,0.56595804,0.19835186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22010e+01 2.94245e-07 -2.34356e+00] (Cartesian), [-0.99999513 -0.99999501 -0.49999641] (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=11.754247682830508,0.414508276423974,0.4094193772820468,79.3993661676812,0.6092042167706253,0.38987571117955633,0.7584420519947812,0.06679002354691832,0.41070107454271243,0.6097842203838786,0.4237768021115842,0.2924240772569091,0.06595809891250087,0.19835544674247174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.56280704e-19 3.76115186e-17] [0.00000000e+00 1.00000000e+00 3.57920792e-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=11.754247682830508,0.414508276423974,0.4094193772820468,79.3993661676812,0.6092042167706253,0.38987571117955633,0.7584420519947812,0.06679002354691832,0.41070107454271243,0.6097842203838786,0.4237768021115842,0.2924240772569091,0.06595809891250087,0.19835544674247174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037410628331837003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7468,0.4147172,0.40964348,79.4309,0.60932953,0.88986447,0.2585359,0.066871176,0.9106493,0.10974874,0.42390281,0.79240833,0.56616695,0.19829935 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21928e+01 -2.36452e-07 -2.34090e+00] (Cartesian), [-0.99999667 -0.99999677 -0.50000149] (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=11.746838833048377,0.41471391214653225,0.40964238641259115,79.43094413314587,0.6093294841050381,0.3898677526983674,0.75853584692152,0.06686968634402501,0.4106525822034188,0.609748696265423,0.42390132400953373,0.2924116138156072,0.06616690619830227,0.1982978580791639 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.77613332e-17 2.35799541e-17] [0.00000000e+00 1.00000000e+00 1.22361300e-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=11.746838833048377,0.41471391214653225,0.40964238641259115,79.43094413314587,0.6093294841050381,0.3898677526983674,0.75853584692152,0.06686968634402501,0.4106525822034188,0.609748696265423,0.42390132400953373,0.2924116138156072,0.06616690619830227,0.1982978580791639 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037420332896859533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7385,0.41494228,0.40989053,79.4665,0.60947106,0.88985764,0.25864327,0.066967939,0.91059652,0.10970772,0.42404936,0.79239473,0.56640096,0.19824258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26287e+01 -2.58638e-07 -4.70204e+00] (Cartesian), [-0.99999896 -0.99999907 -0.9999869 ] (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=11.738530914207352,0.41494417588598126,0.40989241633594925,79.46647538148852,0.3905288898849346,0.3898586201092107,0.24135668147787692,0.06698103639566799,0.4105975013069869,0.3902922252179199,0.4240624621071234,0.29239571565662703,0.9335989885067014,0.1982556741650543 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.66078064e-17 -1.80379359e-17] [ 0.00000000e+00 1.00000000e+00 -1.55036737e-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=11.738530914207352,0.41494417588598126,0.40989241633594925,79.46647538148852,0.3905288898849346,0.3898586201092107,0.24135668147787692,0.06698103639566799,0.4105975013069869,0.3902922252179199,0.4240624621071234,0.29239571565662703,0.9335989885067014,0.1982556741650543 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037431295496452217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7292,0.41520308,0.4101729,79.5065,0.6096309,0.88985027,0.25876632,0.067078755,0.91053702,0.10966,0.4242153,0.79237759,0.56666303,0.1981817 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21732e+01 -9.05390e-08 -2.33446e+00] (Cartesian), [-0.99999448 -0.99999452 -0.49999934] (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=11.729215879301925,0.4152019064349229,0.41017265835923233,79.50647067618723,0.6096308794345608,0.38985576945977707,0.758766298568124,0.06707941355132774,0.410542524721907,0.6096599852429767,0.42421596013222707,0.292383092859406,0.0666630106177888,0.19818236333955985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.31499535e-17 -1.88694121e-17] [ 0.00000000e+00 1.00000000e+00 1.39553165e-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=11.729215879301925,0.4152019064349229,0.41017265835923233,79.50647067618723,0.6096308794345608,0.38985576945977707,0.758766298568124,0.06707941355132774,0.410542524721907,0.6096599852429767,0.42421596013222707,0.292383092859406,0.0666630106177888,0.19818236333955985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037443637995366688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7188,0.41548623,0.41048572,79.5515,0.6098119,0.88984252,0.25890795,0.067205911,0.91046983,0.10960409,0.42440335,0.79235588,0.56695642,0.19811733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.85885e-01 -2.74980e-07 -4.72812e+00] (Cartesian), [-1.19495293e-06 -1.30790343e-06 -9.99998807e-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=11.718768764822878,0.4154903849934518,0.4104867423823778,79.55146557671017,0.3901880457872887,0.3898412654343719,0.24109199795640118,0.06720710422196952,0.41046857912512213,0.39039585839334384,0.4244045398008154,0.2923546291850072,0.9330435204794076,0.1981185282832083 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.30997676e-16 3.11709645e-17] [0.00000000e+00 1.00000000e+00 5.95028532e-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=11.718768764822878,0.4154903849934518,0.4104867423823778,79.55146557671017,0.3901880457872887,0.3898412654343719,0.24109199795640118,0.06720710422196952,0.41046857912512213,0.39039585839334384,0.4244045398008154,0.2923546291850072,0.9330435204794076,0.1981185282832083 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003745746994556995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.707,0.41581105,0.41083967,79.6021,0.61001742,0.88983466,0.25907171,0.067352009,0.91039363,0.1095379,0.42461657,0.79232851,0.5672853,0.19804986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21486e+01 4.33518e-07 -2.32629e+00] (Cartesian), [-0.99999921 -0.99999903 -0.49999693] (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=11.707031591906299,0.41581409897297705,0.4108393112570452,79.6020582851756,0.6100175110247914,0.38983553234308777,0.7590717980839186,0.06735508186890415,0.4103945034549037,0.6095379846530355,0.4246196439808525,0.2923293897663519,0.06728538551390391,0.1980529376586868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.59169209e-16 -6.65716298e-18] [ 0.00000000e+00 1.00000000e+00 -9.19236955e-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=11.707031591906299,0.41581409897297705,0.4108393112570452,79.6020582851756,0.6100175110247914,0.38983553234308777,0.7590717980839186,0.06735508186890415,0.4103945034549037,0.6095379846530355,0.4246196439808525,0.2923293897663519,0.06728538551390391,0.1980529376586868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003747292648633276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6938,0.4161778,0.41123501,79.6589,0.61025186,0.88982687,0.25926274,0.067520894,0.91030723,0.10945801,0.42485876,0.79229405,0.56765592,0.19797863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21339e+01 1.34478e-07 -2.32143e+00] (Cartesian), [-0.99999615 -0.99999609 -0.49999873] (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=11.693835615292702,0.41617769931445103,0.41123449801567563,79.65892572520534,0.6102518856035267,0.389830748719719,0.7592627684632465,0.06752216563826963,0.4103111130336563,0.6094580379283048,0.42486003069764156,0.292297932161113,0.06765594872640758,0.19797989758360046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.41606153e-07 -1.00000065e+00 -8.77025041e-08] [-9.99999883e-01 5.41606153e-07 4.86120491e-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=11.693835615292702,0.41617769931445103,0.41123449801567563,79.65892572520534,0.6102518856035267,0.389830748719719,0.7592627684632465,0.06752216563826963,0.4103111130336563,0.6094580379283048,0.42486003069764156,0.292297932161113,0.06765594872640758,0.19797989758360046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037489978725047737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.679,0.41658532,0.41167908,79.7227,0.6105211,0.88981999,0.2594874,0.067716399,0.91020888,0.10935952,0.42513382,0.79225031,0.56807414,0.19790503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.38565e-01 -1.13103e-08 -2.36367e+00] (Cartesian), [-3.73312305e-07 -3.77961678e-07 -5.00005455e-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=11.678984834132828,0.4165859874493073,0.4116770970168259,79.72268064986221,0.6105210966748316,0.38981961681631305,0.7594873950726314,0.06771094403066513,0.410208507045823,0.6093595166045724,0.42512836933290443,0.2922499334975892,0.06807413339960913,0.19789957252557588 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.14428427e-07 1.00000051e+00 9.01270392e-08] [ 9.99999506e-01 -7.14428427e-07 -8.87283061e-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=11.678984834132828,0.4165859874493073,0.4116770970168259,79.72268064986221,0.6105210966748316,0.38981961681631305,0.7594873950726314,0.06771094403066513,0.410208507045823,0.6093595166045724,0.42512836933290443,0.2922499334975892,0.06807413339960913,0.19789957252557588 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037506746764911746 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6622,0.41704824,0.41216923,79.7927,0.61084181,0.88981883,0.25975974,0.067936177,0.91009412,0.10923053,0.42544014,0.7921928,0.56854533,0.19783315 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.73518e-01 1.97032e-07 -4.72675e+00] (Cartesian), [-2.26627336e-06 -2.18525152e-06 -9.99989880e-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=11.662158752541814,0.41704765362429924,0.4121733323347297,79.7927245223306,0.3891582273510159,0.3898165998721359,0.24024029664577767,0.06794629708755817,0.410091890332674,0.39076950971894475,0.4254502567064613,0.2921905739199262,0.9314547140500274,0.197843272734612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.13388092e-16 -6.21090151e-19] [ 0.00000000e+00 -1.00000000e+00 -8.22702343e-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=11.662158752541814,0.41704765362429924,0.4121733323347297,79.7927245223306,0.3891582273510159,0.3898165998721359,0.24024029664577767,0.06794629708755817,0.410091890332674,0.39076950971894475,0.4254502567064613,0.2921905739199262,0.9314547140500274,0.197843272734612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003749616892420413 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6417,0.41762801,0.41274041,79.8514,0.61136755,0.88987819,0.26018294,0.068081541,0.90992638,0.10898796,0.42568872,0.79209358,0.56905777,0.19778768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.35089e-01 -4.70291e-07 -2.36278e+00] (Cartesian), [-4.17356941e-07 -6.10818348e-07 -5.00001081e-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=11.64168836531987,0.4176248676738632,0.41274065842627755,79.8514378600153,0.6113674525736973,0.3898776711471317,0.7601828383019982,0.06808045957892706,0.4099258670790147,0.6089878609258084,0.42568763388290787,0.2920930683916123,0.06905766862011,0.197786597640768 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.66662433e-07 -9.99999998e-01 2.68084278e-08] [-1.00000051e+00 -3.66662433e-07 -6.40138380e-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=11.64168836531987,0.4176248676738632,0.41274065842627755,79.8514378600153,0.6113674525736973,0.3898776711471317,0.7601828383019982,0.06808045957892706,0.4099258670790147,0.6089878609258084,0.42568763388290787,0.2920930683916123,0.06905766862011,0.197786597640768 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037476850506818135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6185,0.41825537,0.41336661,79.9106,0.61201316,0.88996715,0.26069124,0.068237232,0.9097253,0.10865052,0.42595345,0.79196736,0.56963274,0.19777611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20517e+01 -4.13336e-07 -2.29971e+00] (Cartesian), [-1.00000065 -1.00000082 -0.50000444] (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=11.618518364846002,0.41825163272315885,0.41336446747236927,79.91057478295694,0.6120130798901051,0.3899664106629128,0.7606911517290574,0.06823279518291403,0.409724559044615,0.6086504363315592,0.4259490145571849,0.29196661886795927,0.06963265423320326,0.1977716762112567 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.32366959e-17 -1.22923517e-17] [ 0.00000000e+00 -1.00000000e+00 -4.71079428e-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=11.618518364846002,0.41825163272315885,0.41336446747236927,79.91057478295694,0.6120130798901051,0.3899664106629128,0.7606911517290574,0.06823279518291403,0.409724559044615,0.6086504363315592,0.4259490145571849,0.29196661886795927,0.06963265423320326,0.1977716762112567 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037464535346047293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5937,0.41862391,0.41403521,79.9701,0.61272896,0.89008548,0.26109168,0.068436636,0.90948498,0.10801705,0.4262665,0.79186802,0.57034691,0.19782154 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20251e+01 4.94717e-07 -2.29454e+00] (Cartesian), [-1.00000325 -1.00000305 -0.50000513] (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=11.593704306616354,0.41862770328338844,0.4140340906360949,79.97014820946225,0.6127290597622304,0.390082328517817,0.7610917805844177,0.06843150421337296,0.40948183029893337,0.6080171498050928,0.42626136643451185,0.2918648676728033,0.07034701670163487,0.1978164043115851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.29494115e-08 -1.00000028e+00 -1.46976311e-08] [-1.00000038e+00 -7.29494115e-08 -3.26011942e-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=11.593704306616354,0.41862770328338844,0.4140340906360949,79.97014820946225,0.6127290597622304,0.390082328517817,0.7610917805844177,0.06843150421337296,0.40948183029893337,0.6080171498050928,0.42626136643451185,0.2918648676728033,0.07034701670163487,0.1978164043115851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037455696534214457 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5668,0.41899229,0.41462634,80.0429,0.61364202,0.89024051,0.26154067,0.068822385,0.9091932,0.10734216,0.42655867,0.79172962,0.57105948,0.19808276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24253e+01 -2.02548e-07 -4.64617e+00] (Cartesian), [-0.99999905 -0.99999913 -0.99998507] (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=11.566813746094056,0.4189933483016053,0.4146293216344194,80.04291395043477,0.3863579375841407,0.39024142493334013,0.23845928874227743,0.06883731379639535,0.40919411023246854,0.39265780187176047,0.4265735962613486,0.2917305360267004,0.9289404798806512,0.19809768776016168 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.66497086e-16 5.59753311e-17] [ 0.00000000e+00 -1.00000000e+00 4.64179850e-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=11.566813746094056,0.4189933483016053,0.4146293216344194,80.04291395043477,0.3863579375841407,0.39024142493334013,0.23845928874227743,0.06883731379639535,0.40919411023246854,0.39265780187176047,0.4265735962613486,0.2917305360267004,0.9289404798806512,0.19809768776016168 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003745191075113552 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5375,0.41932828,0.41513326,80.1306,0.61478847,0.89044224,0.26208084,0.069457334,0.90883952,0.10655727,0.42688227,0.79153227,0.57178184,0.19864651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.53510e-01 -1.54461e-07 -4.71292e+00] (Cartesian), [-1.92372939e-06 -1.98758247e-06 -9.99988544e-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=11.537463001711647,0.41933073302590895,0.4151374394785733,80.13058831261266,0.38521149957074363,0.3904402811726455,0.237919128075485,0.06946879004745576,0.4088375620979563,0.3934427014101089,0.4268937295564976,0.2915303101988529,0.9282181262184053,0.19865796877183062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.71890609e-17 -4.18757033e-18] [ 0.00000000e+00 -1.00000000e+00 1.28886090e-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=11.537463001711647,0.41933073302590895,0.4151374394785733,80.13058831261266,0.38521149957074363,0.3904402811726455,0.237919128075485,0.06946879004745576,0.4088375620979563,0.3934427014101089,0.4268937295564976,0.2915303101988529,0.9282181262184053,0.19865796877183062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003745302225695521 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5035,0.41974182,0.4156561,80.2353,0.61613078,0.89069309,0.26289173,0.070390654,0.90841426,0.10551221,0.42742563,0.79122538,0.57257548,0.19957912 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23504e+01 -2.30885e-07 -4.61719e+00] (Cartesian), [-0.99999977 -0.99999987 -0.99999909] (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=11.503502547270243,0.4197430704193582,0.4156562675562171,80.23531847490187,0.38386917570334844,0.3906932676885073,0.23710821890419154,0.07039156471165797,0.40841444182803066,0.3944877409345004,0.42742653824731147,0.29122555472515566,0.9274244681043677,0.19958002971899136 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.44508511e-16 -1.16901300e-17] [ 0.00000000e+00 -1.00000000e+00 7.89102697e-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=11.503502547270243,0.4197430704193582,0.4156562675562171,80.23531847490187,0.38386917570334844,0.3906932676885073,0.23710821890419154,0.07039156471165797,0.40841444182803066,0.3944877409345004,0.42742653824731147,0.29122555472515566,0.9274244681043677,0.19958002971899136 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003746888013579384 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4613,0.42032754,0.41620061,80.3475,0.61759417,0.89101481,0.26425346,0.071953364,0.90786477,0.10397503,0.42844404,0.79072697,0.57320009,0.20131875 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.20065e-01 6.90970e-07 -2.34781e+00] (Cartesian), [-7.14037992e-07 -4.27176737e-07 -4.99996455e-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=11.461288306515927,0.42032367947764243,0.4162024868279959,80.34746129912784,0.6175943123373249,0.6089846224621978,0.23574668241829536,0.9280501803913399,0.5921346554833535,0.39602511646721666,0.5715595001964409,0.7092724608330856,0.9268000495327836,0.7986847920680442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.74367413e-08 9.99999979e-01 -6.18932980e-09] [ 1.00000007e+00 6.74367412e-08 9.80877213e-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=11.461288306515927,0.42032367947764243,0.4162024868279959,80.34746129912784,0.6175943123373249,0.6089846224621978,0.23574668241829536,0.9280501803913399,0.5921346554833535,0.39602511646721666,0.5715595001964409,0.7092724608330856,0.9268000495327836,0.7986847920680442 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003951832645096092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1287,0.46823383,1.0016389,153.8099,0.24091863,0.80220559,0.039968365,0.93315535,0.43858407,0.82704846,0.5909217,0.70692347,0.37133313,0.74712747 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.49487 1.18565 -4.71338] (Cartesian), [-0.99999534 -0.49999139 -0.99998918] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.128733882277224,0.46822857011823166,0.4535070375500149,77.1060490744045,0.4909206024530367,0.6190568763206876,0.7899703378277972,0.933166172919317,0.09766900555169067,0.07705043090683801,0.5909325210736398,0.7098026312298686,0.12133509952825978,0.7471382936787474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.02982446e-07 -1.00000032e+00 -1.22881999e-08] [-1.00000058e+00 -2.02982446e-07 -7.96797527e-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=10.128733882277224,0.46822857011823166,0.4535070375500149,77.1060490744045,0.4909206024530367,0.6190568763206876,0.7899703378277972,0.933166172919317,0.09766900555169067,0.07705043090683801,0.5909325210736398,0.7098026312298686,0.12133509952825978,0.7471382936787474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003972892920862198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0317,0.47830378,0.9871607,153.3764,0.24991514,0.80410258,0.036413644,0.93670848,0.43990621,0.83046182,0.58853705,0.70205557,0.36583632,0.74427051 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.48913 1.19955 -4.83348] (Cartesian), [-0.99999418 -0.49999092 -0.99998686] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.031741067379622,0.47829870152853904,0.4577137963203222,75.12346016379072,0.49991676788634,0.6174015516709372,0.7864152734063448,0.9367216204059718,0.10137661768597939,0.08046344942463965,0.5885501895744127,0.7077925068320721,0.11583795419578952,0.744283658108917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.67172406e-19 2.95679125e-17] [ 0.00000000e+00 -1.00000000e+00 1.87276916e-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=10.031741067379622,0.47829870152853904,0.4577137963203222,75.12346016379072,0.49991676788634,0.6174015516709372,0.7864152734063448,0.9367216204059718,0.10137661768597939,0.08046344942463965,0.5885501895744127,0.7077925068320721,0.11583795419578952,0.744283658108917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003966097339588304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0197,0.47783866,0.98686587,153.342,0.24963951,0.80429536,0.036209204,0.93694219,0.43981072,0.83037214,0.58839695,0.70254118,0.3666747,0.74484046 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.48123 1.19695 -4.83701] (Cartesian), [-0.99999865 -0.49999904 -0.99999591] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.019708607970172,0.4778386206522887,0.45823509641434573,75.0726601412828,0.4996393175494819,0.6173543237159707,0.786209008554172,0.9369462819909091,0.10141492711699773,0.08037194806052199,0.5884010453518063,0.7077018728376496,0.11667449968757544,0.7448445500310785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.17916050e-17 -1.11981413e-17] [ 0.00000000e+00 1.00000000e+00 7.22224215e-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=10.019708607970172,0.4778386206522887,0.45823509641434573,75.0726601412828,0.4996393175494819,0.6173543237159707,0.786209008554172,0.9369462819909091,0.10141492711699773,0.08037194806052199,0.5884010453518063,0.7077018728376496,0.11667449968757544,0.7448445500310785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003959951057491947 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0057,0.47730793,0.98658765,153.3022,0.24918448,0.80439773,0.036077732,0.9370107,0.43959672,0.83029491,0.58818775,0.70304189,0.36773998,0.74533784 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.47167 1.19395 -4.8407 ] (Cartesian), [-0.99999561 -0.50000001 -0.99999771] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.005713855008578,0.4773114768016246,0.45884879533021744,75.02124796785641,0.4991822781164209,0.6173892240402681,0.7860755305256859,0.9370129909245206,0.10141116168268072,0.08029270365961483,0.5881900435090937,0.7077062437113228,0.11773777621790894,0.745340131899906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.52116503e-17 2.44490553e-17] [ 0.00000000e+00 -1.00000000e+00 2.74682502e-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=10.005713855008578,0.4773114768016246,0.45884879533021744,75.02124796785641,0.4991822781164209,0.6173892240402681,0.7860755305256859,0.9370129909245206,0.10141116168268072,0.08029270365961483,0.5881900435090937,0.7077062437113228,0.11773777621790894,0.745340131899906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003954750825633724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9912,0.47660942,0.98642806,153.2643,0.24846589,0.80441155,0.035968336,0.9369705,0.43946038,0.83031241,0.58806835,0.70361174,0.36902841,0.74590795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.9831 1.19047 -2.36197] (Cartesian), [-5.00000016e-01 -2.35432230e-06 -5.00000310e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.991177673916626,0.4766107081371884,0.4594561151182739,74.98508734535397,0.0015329361621959636,0.6174398589947703,0.7140304946060174,0.9369701921892688,0.6013908488977615,0.9196864241515735,0.5880680383686943,0.20770260256141482,0.8809704256032604,0.7459076372659117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.78390536e-18 2.15916749e-17] [ 0.00000000e+00 -1.00000000e+00 -2.33846264e-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=9.991177673916626,0.4766107081371884,0.4594561151182739,74.98508734535397,0.0015329361621959636,0.6174398589947703,0.7140304946060174,0.9369701921892688,0.6013908488977615,0.9196864241515735,0.5880680383686943,0.20770260256141482,0.8809704256032604,0.7459076372659117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00395099533608987 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9782,0.47525606,0.98647051,153.2429,0.24706093,0.80397134,0.035718952,0.93644927,0.43976409,0.83058345,0.58834622,0.7040286,0.37055875,0.74641112 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.97945 1.18555 -2.36111] (Cartesian), [-5.00004426e-01 -3.01617867e-06 -5.00007710e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.978158294003677,0.4752567046516402,0.4598255296907684,74.98150653730528,0.0029397754438291734,0.6175183494898944,0.7142817524630052,0.9364415604092833,0.6014141524247494,0.9194172518441109,0.5883385067791145,0.20761375835115614,0.8794419545939571,0.746403407229348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.96710279e-18 1.89217443e-17] [ 0.00000000e+00 -1.00000000e+00 -2.55433869e-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=9.978158294003677,0.4752567046516402,0.4598255296907684,74.98150653730528,0.0029397754438291734,0.6175183494898944,0.7142817524630052,0.9364415604092833,0.6014141524247494,0.9194172518441109,0.5883385067791145,0.20761375835115614,0.8794419545939571,0.746403407229348 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003949864395249167 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9624,0.47386172,0.98660965,153.2304,0.24581256,0.80323613,0.035885776,0.93564573,0.43984816,0.83067974,0.58844156,0.70439258,0.37184485,0.74679425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.43688 1.1802 -4.83617] (Cartesian), [-0.99999179 -0.49999241 -0.99998731] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.962431820364804,0.4738607927382298,0.46006215739806006,74.99178222818747,0.49581225001303775,0.6175982951810806,0.7858854662642155,0.9356584257651068,0.10141449495564814,0.08067943021199876,0.5884542531133221,0.7076062255596254,0.12184453607544928,0.7468069450404342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.44326636e-17 5.95520836e-17] [ 0.00000000e+00 1.00000000e+00 -1.73158773e-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=9.962431820364804,0.4738607927382298,0.46006215739806006,74.99178222818747,0.49581225001303775,0.6175982951810806,0.7858854662642155,0.9356584257651068,0.10141449495564814,0.08067943021199876,0.5884542531133221,0.7076062255596254,0.12184453607544928,0.7468069450404342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003950637848428983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9438,0.47243509,0.98697681,153.226,0.24462157,0.8022538,0.036381917,0.93465917,0.43975466,0.83064169,0.58840271,0.70481371,0.37326254,0.74714253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.96832 1.17445 -2.35424] (Cartesian), [-5.00003845e-01 -4.62656758e-06 -5.00005243e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.943775659848894,0.4724369804404436,0.46021546762654436,75.03624889134612,0.005378039746050778,0.6175904008119442,0.7136176918187613,0.9346539229242217,0.601347709955437,0.9193579226757425,0.5883974665526106,0.20766693958898452,0.8767370678105129,0.7471372879331728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.79524988e-17 -2.04493682e-17] [ 0.00000000e+00 1.00000000e+00 4.38427466e-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=9.943775659848894,0.4724369804404436,0.46021546762654436,75.03624889134612,0.005378039746050778,0.6175904008119442,0.7136176918187613,0.9346539229242217,0.601347709955437,0.9193579226757425,0.5883974665526106,0.20766693958898452,0.8767370678105129,0.7471372879331728 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003953015065859809 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9229,0.47094095,0.98765482,153.2297,0.24313745,0.80114121,0.03705451,0.93351971,0.43945818,0.83062077,0.58824908,0.70530463,0.37477446,0.74752075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.43402 1.16828 -0.348294] (Cartesian), [-9.99998033e-01 -5.00000007e-01 -1.56203769e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.922909927786845,0.47094435771785026,0.4602896686680116,75.11976107967368,0.49313646722849125,0.6176224862088768,0.7870535230167406,0.9335181450859418,0.10121008105038265,0.0806197794216893,0.5882475202731154,0.7077848563376226,0.12477347129833406,0.7475191903895637 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.86229647e-17 4.14395052e-17] [ 0.00000000e+00 1.00000000e+00 1.22467341e-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=9.922909927786845,0.47094435771785026,0.4602896686680116,75.11976107967368,0.49313646722849125,0.6176224862088768,0.7870535230167406,0.9335181450859418,0.10121008105038265,0.0806197794216893,0.5882475202731154,0.7077848563376226,0.12477347129833406,0.7475191903895637 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003958082067709554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8974,0.46950714,0.98926991,153.2644,0.24146826,0.80023512,0.038038726,0.93244147,0.43902972,0.83055779,0.58813703,0.70541996,0.37656952,0.7476573 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.36966 1.16172 -4.78523] (Cartesian), [-0.99999434 -0.49999518 -0.99998808] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.897415832583551,0.4695051598536488,0.4600384465925512,75.33112276048918,0.4914678387828635,0.6177988957988874,0.7880383062140969,0.9324533874969059,0.10089793031296179,0.08055736872990756,0.5881489476594937,0.707767902666973,0.12656909629166038,0.7476692160502043 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.20878720e-17 -2.08520354e-17] [ 0.00000000e+00 1.00000000e+00 -9.78299084e-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=9.897415832583551,0.4695051598536488,0.4600384465925512,75.33112276048918,0.4914678387828635,0.6177988957988874,0.7880383062140969,0.9324533874969059,0.10089793031296179,0.08055736872990756,0.5881489476594937,0.707767902666973,0.12656909629166038,0.7476692160502043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003964890879322831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8689,0.46809675,0.99130602,153.3111,0.23944132,0.79912017,0.039193063,0.9311658,0.43820677,0.83052697,0.58774863,0.70561349,0.37829023,0.74784394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.93533 1.1549 -2.32366] (Cartesian), [-5.00000881e-01 -4.54926798e-07 -4.99998875e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.86889107133242,0.4680967733679542,0.45968043548107135,75.60094320635822,0.01055889675332633,0.6179536957779672,0.7108071498685009,0.9311669285770141,0.6004574722978981,0.9194732413254776,0.5877497502216418,0.20776888429139095,0.8717099836321351,0.74784506731871 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.39646630e-17 1.90682721e-17] [ 0.00000000e+00 -1.00000000e+00 -1.84638815e-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=9.86889107133242,0.4680967733679542,0.45968043548107135,75.60094320635822,0.01055889675332633,0.6179536957779672,0.7108071498685009,0.9311669285770141,0.6004574722978981,0.9194732413254776,0.5877497502216418,0.20776888429139095,0.8717099836321351,0.74784506731871 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003973651245413492 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8355,0.466748,0.99402166,153.366,0.23672563,0.79776393,0.040565886,0.9296387,0.43669247,0.83056984,0.58689192,0.70596044,0.3800432,0.74814633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.29435 1.14767 -4.71181] (Cartesian), [-0.99999518 -0.49999314 -0.99998635] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.835530641776266,0.4667426209186176,0.45933592704741777,75.95671688270045,0.48672664408124444,0.6181310711453964,0.7905669020529975,0.9296523542905162,0.09980639482543063,0.08057085923921926,0.5869055706017239,0.7078199489632104,0.13004421661128948,0.7481599827913867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.30226084e-17 -1.15835883e-17] [ 0.00000000e+00 -1.00000000e+00 -2.54613761e-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=9.835530641776266,0.4667426209186176,0.45933592704741777,75.95671688270045,0.48672664408124444,0.6181310711453964,0.7905669020529975,0.9296523542905162,0.09980639482543063,0.08057085923921926,0.5869055706017239,0.7078199489632104,0.13004421661128948,0.7481599827913867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985100743613979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7862,0.46573747,0.99833439,153.3871,0.23175659,0.79574011,0.041606667,0.92761918,0.43358389,0.8315516,0.58481848,0.70594544,0.38144848,0.7480014 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23393 1.13945 -4.66537] (Cartesian), [-0.99999629 -0.50000059 -0.99999108] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7862000162684,0.4657414724038252,0.45993761173311126,76.49111288651524,0.48175443992956135,0.6181224948372381,0.7916045164067905,0.9276280951934028,0.09876697259687695,0.08154945241516022,0.5848273980975798,0.7079456034318183,0.13144632824196834,0.748010319421196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.15834907e-18 3.23551398e-17] [ 0.00000000e+00 -1.00000000e+00 4.49266312e-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=9.7862000162684,0.4657414724038252,0.45993761173311126,76.49111288651524,0.48175443992956135,0.6181224948372381,0.7916045164067905,0.9276280951934028,0.09876697259687695,0.08154945241516022,0.5848273980975798,0.7079456034318183,0.13144632824196834,0.748010319421196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004156496565781189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5447,0.4558027,0.4375203,87.0155,0.53344202,0.88417218,0.26072123,0.046531105,0.92069854,0.14866766,0.47115703,0.77088324,0.57835018,0.23552363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.40133e-01 4.01251e-07 -2.07415e+00] (Cartesian), [-5.66834102e-07 -3.82370446e-07 -5.00003602e-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=9.544690147466754,0.4557991135357887,0.43751845673203904,87.01548574452792,0.5334421103415345,0.615827343352136,0.23927886063404885,0.9534652932767511,0.5793009826231728,0.3513324331847241,0.5288393718584199,0.7291162842725505,0.9216499073597751,0.7644727645139235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.54003089e-17 -1.37690984e-18] [ 0.00000000e+00 -1.00000000e+00 -6.38290660e-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=9.544690147466754,0.4557991135357887,0.43751845673203904,87.01548574452792,0.5334421103415345,0.615827343352136,0.23927886063404885,0.9534652932767511,0.5793009826231728,0.3513324331847241,0.5288393718584199,0.7291162842725505,0.9216499073597751,0.7644727645139235 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004166019025907444 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4515,0.45828704,0.44165476,87.2234,0.53484885,0.88375061,0.26181356,0.04693406,0.91932036,0.14869736,0.47121318,0.7706669,0.57969096,0.23339161 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.90322e+00 -3.60730e-07 -3.53607e+00] (Cartesian), [-0.99999528 -0.99999544 -0.9999874 ] (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=9.451528233861763,0.4582825670219411,0.4416573831289265,87.22341609163252,0.4651510676605435,0.6162540247669432,0.761813475085151,0.9530785412804925,0.580684282030455,0.6486972798333732,0.5287994260216489,0.729337739170197,0.07969087851996152,0.7666209929796992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.58056631e-16 -6.51961639e-18] [ 0.00000000e+00 -1.00000000e+00 7.65246259e-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=9.451528233861763,0.4582825670219411,0.4416573831289265,87.22341609163252,0.4651510676605435,0.6162540247669432,0.761813475085151,0.9530785412804925,0.580684282030455,0.6486972798333732,0.5287994260216489,0.729337739170197,0.07969087851996152,0.7666209929796992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00417073922113204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2275,0.47461393,0.45189921,86.8925,0.5371546,0.88473443,0.25832552,0.052447669,0.91336398,0.14925036,0.47943352,0.77337628,0.5717595,0.24029944 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.40315e-01 -5.04354e-08 -2.07106e+00] (Cartesian), [-1.06464798e-06 -1.08768050e-06 -5.00002441e-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=9.227477821369133,0.47461454794738656,0.45189924135648346,86.89250378626832,0.5371545849143673,0.3847333515094573,0.7583255073110429,0.052445227513270076,0.41336290343223303,0.649250345499016,0.4794310742411736,0.27337520441706054,0.07175948440943453,0.24029700339806492 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.64202086e-16 7.57370181e-19] [0.00000000e+00 1.00000000e+00 8.99408267e-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=9.227477821369133,0.47461454794738656,0.45189924135648346,86.89250378626832,0.5371545849143673,0.3847333515094573,0.7583255073110429,0.052445227513270076,0.41336290343223303,0.649250345499016,0.4794310742411736,0.27337520441706054,0.07175948440943453,0.24029700339806492 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004173215553464057 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1866,0.47427775,0.45295321,86.8188,0.53692792,0.88473903,0.25758133,0.05206091,0.91280725,0.15085283,0.47870574,0.77370722,0.57130055,0.24044692 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.41073e+00 2.88145e-07 -1.51045e+00] (Cartesian), [-0.99999447 -0.99999434 -0.49999923] (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=9.186634597758694,0.4742800333445509,0.4529517787638117,86.81882410403021,0.5369279901192541,0.38474462442832635,0.7575813966743705,0.05206167841115317,0.4128128514236584,0.6508528976716468,0.4787065082443045,0.2737128156350179,0.0713006163155142,0.24044768992684706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.92201226e-17 -6.08307401e-18] [ 0.00000000e+00 -1.00000000e+00 8.19723148e-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=9.186634597758694,0.4742800333445509,0.4529517787638117,86.81882410403021,0.5369279901192541,0.38474462442832635,0.7575813966743705,0.05206167841115317,0.4128128514236584,0.6508528976716468,0.4787065082443045,0.2737128156350179,0.0713006163155142,0.24044768992684706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004180113738844528 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0671,0.48098069,0.45809575,86.4839,0.53440495,0.88511359,0.2547114,0.050671004,0.91241382,0.15244293,0.47756116,0.77507633,0.56952935,0.24040434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.91807e-01 -9.07905e-08 -4.12437e+00] (Cartesian), [-5.77711586e-07 -6.19348313e-07 -9.99990802e-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=9.067094301760012,0.48097853712972666,0.45809901018873583,86.48392063294723,0.4655950276165739,0.6148858066967371,0.7547113807970367,0.9493381942814607,0.5875855766335649,0.6524429056023832,0.5224480427818097,0.7249230760871366,0.06952932741003463,0.7596048586206092 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.29947171e-17 -3.10012856e-18] [ 0.00000000e+00 1.00000000e+00 1.16381400e-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=9.067094301760012,0.48097853712972666,0.45809901018873583,86.48392063294723,0.4655950276165739,0.6148858066967371,0.7547113807970367,0.9493381942814607,0.5875855766335649,0.6524429056023832,0.5224480427818097,0.7249230760871366,0.06952932741003463,0.7596048586206092 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004183992988629963 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0153,0.48182534,0.45927479,86.6047,0.534675,0.88521813,0.25372089,0.050305548,0.91242155,0.15377643,0.47755415,0.77507398,0.56848835,0.24016134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.24278e+00 6.94446e-08 -1.53075e+00] (Cartesian), [-0.99999757 -0.99999754 -0.50000445] (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=9.015313578814215,0.4818224308183461,0.45927160170638,86.60469561370695,0.5346750186785691,0.6147843100802675,0.24627912554974687,0.9496899970406032,0.5875808929600561,0.3462235831157344,0.5224413946719779,0.7249284618830651,0.931511670950672,0.7598342025475913 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.90518975e-17 -2.66506878e-18] [ 0.00000000e+00 1.00000000e+00 2.20695957e-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=9.015313578814215,0.4818224308183461,0.45927160170638,86.60469561370695,0.5346750186785691,0.6147843100802675,0.24627912554974687,0.9496899970406032,0.5875808929600561,0.3462235831157344,0.5224413946719779,0.7249284618830651,0.931511670950672,0.7598342025475913 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004189205678488221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9664,0.48280246,0.45945976,86.7817,0.53406316,0.88502266,0.25251889,0.049006731,0.91255072,0.15513582,0.47760755,0.77475589,0.56682515,0.23898951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.42714e+00 1.12340e-07 -3.55592e+00] (Cartesian), [-0.9999955 -0.99999545 -0.9999954 ] (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=8.966428716868029,0.4828062520522157,0.459459405566489,86.78165947995387,0.465936867823754,0.6149818604987054,0.7525189149998586,0.950997872309554,0.5874538050796525,0.6551358471561328,0.5223970573660519,0.725248636090382,0.06682517950158032,0.7610150924623762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.15762701e-16 3.66552378e-18] [ 0.00000000e+00 -1.00000000e+00 3.96011257e-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=8.966428716868029,0.4828062520522157,0.459459405566489,86.78165947995387,0.465936867823754,0.6149818604987054,0.7525189149998586,0.950997872309554,0.5874538050796525,0.6551358471561328,0.5223970573660519,0.725248636090382,0.06682517950158032,0.7610150924623762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00434774527553666 INFO:kim_tools.aflow_util.core:Found non-matching Pearson symbol in labels A2B5_mC28_15_f_e2f and A2B5_oC28_66_l_agl INFO:kim_tools.aflow_util.core:Redetected prototype label A2B5_oC28_66_l_agl does not match nominal A2B5_mC28_15_f_e2f. 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 0.0037332130941329284 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8158,0.41278627,0.40756445,79.1476,0.60816217,0.88993631,0.25771569,0.066090675,0.91108371,0.11004627,0.4226947,0.79248561,0.56422186,0.19877066 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.53353e-01 6.52518e-08 -2.36477e+00] (Cartesian), [-5.09054967e-07 -4.82298213e-07 -4.99993234e-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=11.815787042062293,0.41278737546148175,0.4075675685278954,79.1475508844964,0.6081621836660622,0.389935810599475,0.7577157039668398,0.06609744157784592,0.41108321238382683,0.6100462876709655,0.4227014691472182,0.292485109596369,0.06422187702491149,0.19877742523789577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.49571995e-07 -9.99999847e-01 2.67110702e-10] [-9.99999635e-01 1.49571995e-07 3.94939404e-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=11.815787042062293,0.41278737546148175,0.4075675685278954,79.1475508844964,0.6081621836660622,0.389935810599475,0.7577157039668398,0.06609744157784592,0.41108321238382683,0.6100462876709655,0.4227014691472182,0.292485109596369,0.06422187702491149,0.19877742523789577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037327244800768964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8202,0.41266645,0.40743811,79.1303,0.60808736,0.88994189,0.25766677,0.066041167,0.91111125,0.11006254,0.42261721,0.79248914,0.56409755,0.19879867 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.30150e-05 2.94424e-07 -2.03838e-05] (Cartesian), [-8.30536634e-07 -7.09815798e-07 -4.30954789e-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=11.820174387567366,0.41266447911112286,0.40743557036541145,79.13029647267538,0.3919127046886497,0.3899411175931464,0.2423332939259355,0.06603685728842779,0.4111104748702785,0.38993752018685396,0.4226128990612932,0.2924883687746467,0.9359025083799155,0.19879435573546966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.41362792e-07 -9.99999668e-01 1.46717765e-08] [-9.99999467e-01 1.41362792e-07 5.17950839e-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=11.820174387567366,0.41266447911112286,0.40743557036541145,79.13029647267538,0.3919127046886497,0.3899411175931464,0.2423332939259355,0.06603685728842779,0.4111104748702785,0.38993752018685396,0.4226128990612932,0.2924883687746467,0.9359025083799155,0.19879435573546966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037322359753806343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8246,0.41253827,0.40730342,79.1131,0.60801226,0.88994759,0.25761806,0.065991581,0.91113884,0.11007854,0.42253948,0.79249253,0.56397283,0.19882655 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.54268e-01 1.76058e-07 -2.36487e+00] (Cartesian), [-9.95780128e-07 -9.23597471e-07 -5.00001928e-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=11.824572229172281,0.41254132471565086,0.4073032819750213,79.11307873105176,0.6080123002076815,0.38994663282335473,0.7576180948782043,0.06598965292002168,0.4111378771057108,0.6100785711642852,0.4225375488700236,0.29249157115003466,0.06397286825472906,0.1988246170657766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.35396681e-17 3.08989340e-17] [0.00000000e+00 1.00000000e+00 3.14335842e-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=11.824572229172281,0.41254132471565086,0.4073032819750213,79.11307873105176,0.6080123002076815,0.38994663282335473,0.7576180948782043,0.06598965292002168,0.4111378771057108,0.6100785711642852,0.4225375488700236,0.29249157115003466,0.06397286825472906,0.1988246170657766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003731747608502323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.829,0.41241863,0.40716882,79.0959,0.60793673,0.88995342,0.2575695,0.065941845,0.91116646,0.11009425,0.42246149,0.79249582,0.56384767,0.19885419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.54714e-01 -1.32794e-07 -2.36487e+00] (Cartesian), [-1.06157916e-06 -1.11601983e-06 -4.99995786e-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=11.828977776795742,0.41241812698954833,0.4071707712014913,79.09589791470269,0.6079366999613762,0.3899523315452489,0.7575694708960876,0.06594605916280982,0.41116536915030033,0.610094225106665,0.422465706651721,0.29249473126072534,0.06384763908906621,0.1988584018357975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.08725445e-07 -9.99999843e-01 3.58611295e-08] [-1.00000028e+00 -3.08725444e-07 -4.54280459e-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=11.828977776795742,0.41241812698954833,0.4071707712014913,79.09589791470269,0.6079366999613762,0.3899523315452489,0.7575694708960876,0.06594605916280982,0.41116536915030033,0.610094225106665,0.422465706651721,0.29249473126072534,0.06384763908906621,0.1988584018357975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003731254328595278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8334,0.41229063,0.40703433,79.0787,0.60786112,0.88995947,0.2575213,0.065891763,0.91119404,0.11010955,0.42238306,0.79249895,0.56372207,0.1988816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.10312e-01 -3.79375e-07 -4.72978e+00] (Cartesian), [-1.03203436e-06 -1.18755269e-06 -9.99988020e-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=11.83338821462351,0.412294949831139,0.4070380930388349,79.07873032908421,0.39213880414562197,0.3899583584391051,0.24247861901821222,0.06590374299107449,0.41119293419974734,0.38989037590634806,0.42239504482763746,0.29249783922910333,0.9362778558449758,0.19889357999782042 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.30843273e-07 1.00000069e+00 1.24693885e-07] [ 9.99999365e-01 -9.30843273e-07 -1.20724993e-07] [ 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=11.83338821462351,0.412294949831139,0.4070380930388349,79.07873032908421,0.39213880414562197,0.3899583584391051,0.24247861901821222,0.06590374299107449,0.41119293419974734,0.38989037590634806,0.42239504482763746,0.29249783922910333,0.9362778558449758,0.19889357999782042 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037307599450085403 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8378,0.41217118,0.40690838,79.0616,0.60778527,0.88996566,0.25747334,0.065841509,0.91122166,0.11012452,0.42230434,0.79250195,0.56359604,0.19890879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18378e+01 1.10462e-07 -7.06027e-03] (Cartesian), [-9.99999117e-01 -9.99999071e-01 -6.57281091e-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=11.837806822972292,0.4121716619975909,0.40690517562433226,79.06160125220863,0.3922147503059238,0.6100352422150719,0.7574733674355936,0.9341519183073208,0.5887792499039011,0.6101245386598804,0.5776890863277382,0.7074989599398689,0.06359605983946348,0.8010846391910242 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.44244868e-16 1.59457377e-17] [ 0.00000000e+00 -1.00000000e+00 1.59457377e-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=11.837806822972292,0.4121716619975909,0.40690517562433226,79.06160125220863,0.3922147503059238,0.6100352422150719,0.7574733674355936,0.9341519183073208,0.5887792499039011,0.6101245386598804,0.5776890863277382,0.7074989599398689,0.06359605983946348,0.8010846391910242 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003730264906900973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8422,0.41205181,0.40677408,79.0445,0.60770907,0.889972,0.25742556,0.065791074,0.91124928,0.1101392,0.42222534,0.79250484,0.56346956,0.19893573 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22982e+01 -2.38380e-07 -2.37342e+00] (Cartesian), [-0.99999259 -0.99999269 -0.50000466] (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=11.842232739866125,0.4120483330824806,0.40677206077056505,79.04450523866772,0.6077090164545664,0.3899793599023489,0.7574255077852559,0.06578641399252128,0.41125664322816546,0.6101391561291964,0.42222068140830626,0.2925121972237541,0.06346951316265433,0.19893106527155657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.61378907e-17 1.72193843e-17] [0.00000000e+00 1.00000000e+00 5.87185878e-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=11.842232739866125,0.4120483330824806,0.40677206077056505,79.04450523866772,0.6077090164545664,0.3899793599023489,0.7574255077852559,0.06578641399252128,0.41125664322816546,0.6101391561291964,0.42222068140830626,0.2925121972237541,0.06346951316265433,0.19893106527155657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003729769140963955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8467,0.41192062,0.40663645,79.0275,0.60763266,0.88997847,0.25737801,0.065740503,0.91127695,0.11015358,0.42214607,0.79250758,0.56334265,0.19896247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.13014e-01 -2.45316e-07 -4.72998e+00] (Cartesian), [-1.26193193e-06 -1.36247258e-06 -9.99995025e-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=11.846668734140342,0.41192479504376295,0.4066386460499517,79.02745255329104,0.392367285313573,0.3899771609176492,0.2426219422483048,0.06574547764056504,0.4112756414116465,0.38984636537483597,0.4221510435236775,0.292506272727872,0.9366573040773376,0.19896744992643134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.80477102e-17 -1.92402708e-17] [ 0.00000000e+00 1.00000000e+00 9.25068145e-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=11.846668734140342,0.41192479504376295,0.4066386460499517,79.02745255329104,0.392367285313573,0.3899771609176492,0.2426219422483048,0.06574547764056504,0.4112756414116465,0.38984636537483597,0.4221510435236775,0.292506272727872,0.9366573040773376,0.19896744992643134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003729272738037115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8511,0.41180144,0.40650235,79.0105,0.60755616,0.8899851,0.25733074,0.065689816,0.9113046,0.11016761,0.42206657,0.79251018,0.56321531,0.19898897 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23080e+01 -2.40387e-08 -2.37617e+00] (Cartesian), [-0.99999624 -0.99999625 -0.49998822] (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=11.851111717318961,0.4118011818224897,0.406505059551013,79.0104608733564,0.6075561599492181,0.38998884926786714,0.7573307312855161,0.06570159182586899,0.4113083518084568,0.6101676031739524,0.42207834768595065,0.2925139349832824,0.06321530357792302,0.1990007421782627 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.81468835e-17 5.07318331e-19] [ 0.00000000e+00 1.00000000e+00 -2.02257777e-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=11.851111717318961,0.4118011818224897,0.406505059551013,79.0104608733564,0.6075561599492181,0.38998884926786714,0.7573307312855161,0.06570159182586899,0.4113083518084568,0.6101676031739524,0.42207834768595065,0.2925139349832824,0.06321530357792302,0.1990007421782627 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037287760966681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8555,0.41168234,0.40637679,78.9936,0.60747969,0.8899919,0.2572838,0.065639034,0.91133195,0.11018114,0.42198699,0.79251263,0.56308763,0.19901491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23129e+01 -1.72152e-07 -2.37768e+00] (Cartesian), [-0.99999615 -0.99999622 -0.50001118] (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=11.855547862892209,0.41167813117813495,0.4063718692457002,78.9935784882834,0.607479658324761,0.3899957160504277,0.7572837696217848,0.06562785607888166,0.411335761290889,0.6101811087858912,0.42197581359979885,0.2925164463929335,0.0630875956564595,0.19900373486545875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.29022421e-16 -6.85611204e-18] [ 0.00000000e+00 1.00000000e+00 1.83697432e-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=11.855547862892209,0.41167813117813495,0.4063718692457002,78.9935784882834,0.607479658324761,0.3899957160504277,0.7572837696217848,0.06562785607888166,0.411335761290889,0.6101811087858912,0.42197581359979885,0.2925164463929335,0.0630875956564595,0.19900373486545875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003728279373069844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.86,0.41155143,0.40623946,78.9768,0.60740357,0.8899989,0.25723729,0.065588227,0.91135888,0.11019411,0.42190743,0.79251493,0.56295969,0.1990402 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40887e-05 -3.30345e-07 -7.74751e-06] (Cartesian), [-9.94026647e-07 -1.12938507e-06 -1.63476468e-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=11.859971773822123,0.41155584762983405,0.4062393253721883,78.97684811020605,0.39259636191077996,0.38999783991379067,0.2427626387115316,0.06558659250385768,0.41135782010151756,0.3898058200268748,0.42190579745847123,0.29251386471290597,0.9370402373792115,0.19903856670281495 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.03693910e-17 -1.24520258e-17] [ 0.00000000e+00 -1.00000000e+00 -1.10379475e-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=11.859971773822123,0.41155584762983405,0.4062393253721883,78.97684811020605,0.39259636191077996,0.38999783991379067,0.2427626387115316,0.06558659250385768,0.41135782010151756,0.3898058200268748,0.42190579745847123,0.29251386471290597,0.9370402373792115,0.19903856670281495 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037277821859222023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8644,0.41143252,0.40610566,78.9602,0.60732781,0.89000605,0.25719107,0.06553734,0.91138551,0.11020664,0.4218278,0.79251708,0.56283142,0.19906491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.16555e-01 -1.38744e-07 -4.73021e+00] (Cartesian), [-7.70705165e-07 -8.27550985e-07 -9.99994765e-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=11.864389890885876,0.4114340753843989,0.40610717919579337,78.96023417319279,0.39267216310298125,0.3900052542572823,0.24280889789457308,0.06554257540103903,0.4113847140527265,0.38979332982262993,0.42183303860417243,0.2925162781620336,0.9371685541434158,0.19907014717882054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.61755333e-17 -7.01020328e-17] [ 0.00000000e+00 -1.00000000e+00 -1.94387081e-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=11.864389890885876,0.4114340753843989,0.40610717919579337,78.96023417319279,0.39267216310298125,0.3900052542572823,0.24280889789457308,0.06554257540103903,0.4113847140527265,0.38979332982262993,0.42183303860417243,0.2925162781620336,0.9371685541434158,0.19907014717882054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037272841989322352 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8688,0.4113137,0.40597196,78.9437,0.60725275,0.89001331,0.25714495,0.065486329,0.91141185,0.1102189,0.42174809,0.79251915,0.56270279,0.19908895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.17419e-01 -3.71124e-08 -4.73023e+00] (Cartesian), [-6.08549929e-07 -6.23754350e-07 -9.99985499e-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=11.868802632342176,0.411312825148425,0.40597549597373195,78.94372997991368,0.39274723779453624,0.609986073822649,0.7571449454029112,0.9345281713868141,0.5885875378892911,0.61021889057146,0.5782664092108107,0.7074802339369592,0.06270278170609614,0.8009255513130951 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.33014837e-17 -7.39570048e-18] [ 0.00000000e+00 1.00000000e+00 -4.86644089e-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=11.868802632342176,0.411312825148425,0.40597549597373195,78.94372997991368,0.39274723779453624,0.609986073822649,0.7571449454029112,0.9345281713868141,0.5885875378892911,0.61021889057146,0.5782664092108107,0.7074802339369592,0.06270278170609614,0.8009255513130951 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037267853249575507 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8732,0.41119496,0.40584678,78.9273,0.60717844,0.89002067,0.25709892,0.065435188,0.91143789,0.11023089,0.42166828,0.79252115,0.5625738,0.19911231 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23323e+01 -2.53494e-07 -2.38317e+00] (Cartesian), [-0.99999552 -0.99999563 -0.50000847] (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=11.87321062825396,0.41119207979818223,0.40584425872808844,78.92733375251116,0.607178391084362,0.39002509241503036,0.7570988638013277,0.06542672264188631,0.41144231540114484,0.6102308359433082,0.4216598168924375,0.2925255745673079,0.06257374687742909,0.19910384503029865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.53911012e-07 -9.99999317e-01 7.30465626e-08] [-9.99999678e-01 -2.53911012e-07 5.33232094e-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=11.87321062825396,0.41119207979818223,0.40584425872808844,78.92733375251116,0.607178391084362,0.39002509241503036,0.7570988638013277,0.06542672264188631,0.41144231540114484,0.6102308359433082,0.4216598168924375,0.2925255745673079,0.06257374687742909,0.19910384503029865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003726285629888699 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8776,0.41107631,0.40571328,78.9111,0.6071049,0.89002812,0.25705299,0.065383944,0.91146367,0.11024257,0.42158838,0.79252306,0.56244446,0.199135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23372e+01 -2.98876e-07 -2.38447e+00] (Cartesian), [-1.00000193 -1.00000205 -0.499997 ] (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=11.877613982051905,0.4110718306204997,0.40571343677878957,78.91105021858422,0.6071048402239269,0.39002612712780005,0.7570529324566355,0.06538694728957628,0.4114616766076509,0.6102425102699114,0.4215913847558894,0.29252106947261813,0.062444402413351544,0.19913800642002366 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.91102674e-07 -9.99999738e-01 3.53665659e-08] [-1.00000001e+00 -1.91102674e-07 -1.56595127e-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=11.877613982051905,0.4110718306204997,0.40571343677878957,78.91105021858422,0.6071048402239269,0.39002612712780005,0.7570529324566355,0.06538694728957628,0.4114616766076509,0.6102425102699114,0.4215913847558894,0.29252106947261813,0.062444402413351544,0.19913800642002366 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003725785104033681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.882,0.41094934,0.40557987,78.8949,0.60703217,0.89003568,0.25700719,0.065332617,0.91148921,0.11025393,0.4215084,0.79252489,0.56231477,0.19915705 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28020e+01 -2.80643e-07 -4.75101e+00] (Cartesian), [-0.99999957 -0.99999968 -0.99998471] (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=11.882013355435559,0.4109520505938409,0.40558299120402913,78.8948809445673,0.39296777536308714,0.39003605082153525,0.2429927508360036,0.06534790509373822,0.41148958270803204,0.38974601204587456,0.42152368513000193,0.29252526374351784,0.9376851765871606,0.19917233920311528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.69584825e-16 -8.37563113e-19] [ 0.00000000e+00 -1.00000000e+00 -5.89536651e-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=11.882013355435559,0.4109520505938409,0.40558299120402913,78.8948809445673,0.39296777536308714,0.39003605082153525,0.2429927508360036,0.06534790509373822,0.41148958270803204,0.38974601204587456,0.42152368513000193,0.29252526374351784,0.9376851765871606,0.19917233920311528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003725283772151983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8864,0.41083087,0.40545497,78.8788,0.60696029,0.89004333,0.25696154,0.065281219,0.91151449,0.11026493,0.42142831,0.79252664,0.56218477,0.19917843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23468e+01 2.14050e-07 -2.38720e+00] (Cartesian), [-0.99999711 -0.99999702 -0.50000757] (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=11.88640813899906,0.4108327484378414,0.40545295582742785,78.87883213395558,0.606960336215385,0.3900462632823336,0.7569615874508273,0.0652736452285585,0.4115174194279796,0.6102649704557985,0.4214207380840971,0.2925295682742146,0.06218481625901887,0.19917085847582738 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.52286292e-17 3.52614193e-17] [ 0.00000000e+00 -1.00000000e+00 2.44823346e-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=11.88640813899906,0.4108327484378414,0.40545295582742785,78.87883213395558,0.606960336215385,0.3900462632823336,0.7569615874508273,0.0652736452285585,0.4115174194279796,0.6102649704557985,0.4214207380840971,0.2925295682742146,0.06218481625901887,0.19917085847582738 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037247817846948277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8908,0.41071248,0.40532176,78.8629,0.60688942,0.89005108,0.25691614,0.065229789,0.91153948,0.11027548,0.42134812,0.79252833,0.56205466,0.1991991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.21732e-01 -9.76615e-08 -4.73063e+00] (Cartesian), [-5.39954652e-07 -5.79949401e-07 -9.99993903e-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=11.890795844200392,0.4107139861505717,0.40532344510022666,78.86292093972733,0.39311056068578465,0.39005051797839574,0.24308384147662876,0.06523588597999952,0.41153891898995765,0.3897245038567187,0.4213542172822158,0.29252776600932306,0.9379453155190233,0.19920519698228234 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.27588444e-16 -1.25124245e-17] [ 0.00000000e+00 -1.00000000e+00 -1.75698696e-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=11.890795844200392,0.4107139861505717,0.40532344510022666,78.86292093972733,0.39311056068578465,0.39005051797839574,0.24308384147662876,0.06523588597999952,0.41153891898995765,0.3897245038567187,0.4213542172822158,0.29252776600932306,0.9379453155190233,0.19920519698228234 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003724279039542147 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8952,0.41059419,0.40519705,78.8471,0.60681952,0.89005892,0.25687097,0.065178313,0.91156419,0.11028559,0.42126781,0.79252996,0.56192441,0.19921906 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.61306e-01 -3.54859e-08 -2.36542e+00] (Cartesian), [-6.50069877e-07 -6.64601043e-07 -5.00010594e-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=11.895177502472123,0.4105957328538909,0.4051944227398069,78.84714413360385,0.6068195117798867,0.6099404231225396,0.2431290255132318,0.9348110923731361,0.5884351524500073,0.38971440752346326,0.5787215957058853,0.7074693826771887,0.9380755799629119,0.8007703490242655 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.85463803e-16 -8.99048610e-18] [ 0.00000000e+00 -1.00000000e+00 -1.40452493e-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=11.895177502472123,0.4105957328538909,0.4051944227398069,78.84714413360385,0.6068195117798867,0.6099404231225396,0.2431290255132318,0.9348110923731361,0.5884351524500073,0.38971440752346326,0.5787215957058853,0.7074693826771887,0.9380755799629119,0.8007703490242655 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037237755612332174 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8996,0.41047598,0.40506404,78.8315,0.60675059,0.89006685,0.25682603,0.065126796,0.91158862,0.11029526,0.42118739,0.79253154,0.56179403,0.1992383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.23440e-01 -1.31120e-08 -4.73082e+00] (Cartesian), [-1.96830455e-06 -1.97367336e-06 -9.99999184e-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=11.899552878817335,0.4104779937949256,0.40506589641258545,78.83150145269069,0.393249404342772,0.3900648832908342,0.24317396920238393,0.06512761232968112,0.41158664836250436,0.38970473910041753,0.42118820553967407,0.29252956969738264,0.9382059716752795,0.19923912124841103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.07889800e-07 1.00000070e+00 1.10229407e-07] [ 9.99999690e-01 -7.07889800e-07 -7.98976386e-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=11.899552878817335,0.4104779937949256,0.40506589641258545,78.83150145269069,0.393249404342772,0.3900648832908342,0.24317396920238393,0.06512761232968112,0.41158664836250436,0.38970473910041753,0.42118820553967407,0.29252956969738264,0.9382059716752795,0.19923912124841103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037232712801150204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9039,0.41036131,0.40493452,78.816,0.60668263,0.89007488,0.25678131,0.065075233,0.91161277,0.1103045,0.42110685,0.79253307,0.56166347,0.19925685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28281e+01 -3.18772e-08 -4.75777e+00] (Cartesian), [-0.9999976 -0.99999761 -0.99998243] (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=11.903922671850376,0.4103607507406284,0.40493784007548206,78.81598912069227,0.39331736742416257,0.3900772792540794,0.24321868204831082,0.06509280389916716,0.41161517069286924,0.38969549442831464,0.42112442284160045,0.2925354686734407,0.9383365214792377,0.19927442116486938 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.58420315e-17 -1.21901737e-17] [ 0.00000000e+00 1.00000000e+00 1.55654019e-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=11.903922671850376,0.4103607507406284,0.40493784007548206,78.81598912069227,0.39331736742416257,0.3900772792540794,0.24321868204831082,0.06509280389916716,0.41161517069286924,0.38969549442831464,0.42112442284160045,0.2925354686734407,0.9383365214792377,0.19927442116486938 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037227661208781597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9083,0.41024328,0.40481009,78.8006,0.60661557,0.890083,0.25673681,0.065023624,0.91163668,0.11031333,0.4210262,0.79253453,0.5615327,0.19927476 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.03497e-06 -1.56108e-08 -1.36824e-06] (Cartesian), [-3.97336438e-07 -4.03727362e-07 -2.86821547e-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=11.908288892014603,0.4102439209764032,0.40481016080805615,78.80059752466842,0.3933844296430994,0.3900825972784421,0.24326318732766533,0.0650233367120725,0.41163627449623164,0.38968667150449865,0.4210259084030181,0.29253412481061214,0.9384672960005636,0.19927447108600815 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.01915186e-17 1.11529371e-17] [ 0.00000000e+00 -1.00000000e+00 3.56735286e-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=11.908288892014603,0.4102439209764032,0.40481016080805615,78.80059752466842,0.3933844296430994,0.3900825972784421,0.24326318732766533,0.0650233367120725,0.41163627449623164,0.38968667150449865,0.4210259084030181,0.29253412481061214,0.9384672960005636,0.19927447108600815 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003722260269148774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9126,0.41012877,0.40468076,78.7854,0.60654956,0.89009122,0.25669254,0.064971978,0.91166023,0.1103217,0.42094548,0.79253598,0.56140187,0.19929184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23755e+01 2.08529e-08 -2.39489e+00] (Cartesian), [-0.99999575 -0.99999574 -0.499987 ] (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=11.912645285427526,0.41012777074015255,0.404683144397669,78.78535760349916,0.6065495651449448,0.3900954817847142,0.7566925418345317,0.0649849758187988,0.41166448496690844,0.6103217065262183,0.42095848186718365,0.29254023794832174,0.061401873926079466,0.19930484134018123 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.15767754e-17 4.19621835e-17] [0.00000000e+00 1.00000000e+00 6.62106087e-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=11.912645285427526,0.41012777074015255,0.404683144397669,78.78535760349916,0.6065495651449448,0.3900954817847142,0.7566925418345317,0.0649849758187988,0.41166448496690844,0.6103217065262183,0.42095848186718365,0.29254023794832174,0.061401873926079466,0.19930484134018123 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037217534536405617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.917,0.41001091,0.40455652,78.7702,0.60648444,0.89009954,0.25664847,0.064920281,0.91168354,0.11032967,0.42086465,0.79253736,0.5612708,0.1993083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00064e-06 -8.92038e-08 -1.89955e-06] (Cartesian), [-3.45152510e-08 -7.10284494e-08 -4.01153554e-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=11.91699909246441,0.41001200015373446,0.4045564664694655,78.7702338527224,0.393515542221721,0.3900994850744104,0.24335151120052628,0.0649198795650141,0.41168348599016347,0.3896703093553039,0.4208642455988376,0.2925373083881504,0.9387291767840438,0.19930789926205805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.95837901e-17 4.32251476e-18] [ 0.00000000e+00 -1.00000000e+00 1.82003026e-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=11.91699909246441,0.41001200015373446,0.4045564664694655,78.7702338527224,0.393515542221721,0.3900994850744104,0.24335151120052628,0.0649198795650141,0.41168348599016347,0.3896703093553039,0.4208642455988376,0.2925373083881504,0.9387291767840438,0.19930789926205805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003721245715418209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9213,0.40989657,0.40443576,78.7552,0.60642025,0.89010795,0.25660462,0.064868534,0.91170658,0.1103372,0.42078369,0.79253867,0.56113949,0.19932413 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23850e+01 1.61613e-07 -2.39754e+00] (Cartesian), [-0.99999236 -0.9999923 -0.50001598] (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=11.921348021066695,0.4098967168301575,0.404430233097197,78.75523852237126,0.606420278139739,0.3901156225844109,0.7566046551246591,0.06485255821523284,0.4117142518812189,0.6103372323536449,0.4207677140581363,0.2925463436336069,0.06113952532309767,0.19930815423154424 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.54719289e-17 -2.86301342e-18] [ 0.00000000e+00 1.00000000e+00 -2.86301342e-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=11.921348021066695,0.4098967168301575,0.404430233097197,78.75523852237126,0.606420278139739,0.3901156225844109,0.7566046551246591,0.06485255821523284,0.4117142518812189,0.6103372323536449,0.4207677140581363,0.2925463436336069,0.06113952532309767,0.19930815423154424 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037207368810786372 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9257,0.40977888,0.40430331,78.7404,0.60635699,0.89011646,0.25656092,0.064816717,0.91172931,0.1103444,0.42070269,0.79254,0.56100809,0.1993391 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.28352e-01 -2.58255e-07 -4.73138e+00] (Cartesian), [-1.58930585e-07 -2.64622643e-07 -9.99997053e-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=11.925692339136472,0.4097819059312409,0.404304439169643,78.74036289004584,0.39364296141135147,0.39011624996693883,0.24343902284735672,0.06481966326451438,0.41172910014755293,0.38965554585200124,0.42070563960254503,0.29253978484134113,0.9389918595160635,0.19934204724641114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.39249555e-16 -3.53167638e-17] [ 0.00000000e+00 -1.00000000e+00 2.44749531e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [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=11.925692339136472,0.4097819059312409,0.404304439169643,78.74036289004584,0.39364296141135147,0.39011624996693883,0.24343902284735672,0.06481966326451438,0.41172910014755293,0.38965554585200124,0.42070563960254503,0.29253978484134113,0.9389918595160635,0.19934204724641114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037202270172179783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.93,0.40966471,0.40418273,78.7256,0.60629462,0.89012507,0.25651746,0.064764848,0.9117518,0.11035112,0.42062155,0.79254123,0.56087639,0.19935351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23945e+01 3.33377e-07 -2.39998e+00] (Cartesian), [-0.99999415 -0.99999402 -0.50000883] (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=11.930032715472832,0.409667560551149,0.4041790325581061,78.72561275568754,0.6062946848974806,0.3901309872341334,0.7565175307071792,0.06475601682446408,0.41175771188591903,0.6103511893067604,0.4206127176056438,0.29254714873088616,0.06087645402382392,0.1993446790395148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.00005783e-16 6.85400314e-18] [ 0.00000000e+00 1.00000000e+00 6.85400314e-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=11.930032715472832,0.409667560551149,0.4041790325581061,78.72561275568754,0.6062946848974806,0.3901309872341334,0.7565175307071792,0.06475601682446408,0.41175771188591903,0.6103511893067604,0.4206127176056438,0.29254714873088616,0.06087645402382392,0.1993446790395148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003719716108091206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9344,0.40955557,0.40405048,78.711,0.60623315,0.89013378,0.25647417,0.064712915,0.911774,0.11035747,0.42054032,0.79254244,0.56074448,0.19936721 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.29968e-01 2.24265e-07 -4.73156e+00] (Cartesian), [-1.70627838e-06 -1.61451251e-06 -9.99989770e-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=11.934369265358551,0.409553665580989,0.40405404010733775,78.7109827434253,0.3937668937512536,0.39013211762608546,0.243525875435521,0.06472314540163548,0.41177233824440385,0.38964257859638024,0.4205505488165313,0.29254077785655075,0.9392555699646208,0.19937743870167646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.30014197e-07 -1.00000069e+00 -1.04152190e-07] [-9.99999789e-01 6.30014197e-07 6.65447280e-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=11.934369265358551,0.409553665580989,0.40405404010733775,78.7109827434253,0.3937668937512536,0.39013211762608546,0.243525875435521,0.06472314540163548,0.41177233824440385,0.38964257859638024,0.4205505488165313,0.29254077785655075,0.9392555699646208,0.19937743870167646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003719204149310006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9387,0.40944156,0.40393008,78.6965,0.60617259,0.89014258,0.25643106,0.064660922,0.91179593,0.11036342,0.420459,0.7925436,0.56061234,0.19938021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24040e+01 -5.35001e-08 -2.40238e+00] (Cartesian), [-0.99999795 -0.99999798 -0.50000147] (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=11.938702105552652,0.4094402201072325,0.40392944353338295,78.6964746527367,0.6061725774727506,0.3901446192011886,0.7564310535385396,0.06465945217203162,0.41179796226744836,0.6103634053213032,0.42045752903246125,0.29254563682852264,0.06061232802537526,0.19937874177017534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.62080287e-07 -1.00000027e+00 -8.59534796e-09] [-1.00000050e+00 -1.62080287e-07 -5.25552466e-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=11.938702105552652,0.4094402201072325,0.40392944353338295,78.6964746527367,0.6061725774727506,0.3901446192011886,0.7564310535385396,0.06465945217203162,0.41179796226744836,0.6103634053213032,0.42045752903246125,0.29254563682852264,0.06061232802537526,0.19937874177017534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037186910344940215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.943,0.40932764,0.40380976,78.6821,0.60611289,0.89015149,0.25638812,0.064608857,0.91181759,0.11036898,0.42037757,0.79254473,0.56047994,0.19939254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24087e+01 8.98087e-08 -2.40363e+00] (Cartesian), [-0.99999537 -0.99999533 -0.50001138] (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=11.943032095754695,0.409327206930299,0.4038052187282721,78.6820823378485,0.6061129083194914,0.39015614043148994,0.7563881423521105,0.06459747747907674,0.4118222377800589,0.6103689961681186,0.4203661957401721,0.2925493778251811,0.060479958386665346,0.19938116527703098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.94880134e-08 -1.00000063e+00 -5.61345030e-08] [-1.00000052e+00 7.94880133e-08 -3.45533630e-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=11.943032095754695,0.409327206930299,0.4038052187282721,78.6820823378485,0.6061129083194914,0.39015614043148994,0.7563881423521105,0.06459747747907674,0.4118222377800589,0.6103689961681186,0.4203661957401721,0.2925493778251811,0.060479958386665346,0.19938116527703098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003718176810621583 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9474,0.40921037,0.40367779,78.6678,0.60605407,0.8901605,0.25634535,0.064556723,0.91183898,0.11037416,0.42029606,0.79254582,0.5603473,0.19940418 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.32348e-01 -2.35408e-07 -4.73191e+00] (Cartesian), [-2.08599730e-06 -2.18229771e-06 -9.99990964e-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=11.947358957436865,0.4092146303383898,0.4036813668027333,78.66780782354601,0.39394588600838176,0.39015836126198566,0.24365459990649502,0.06456575832644518,0.41183684594420056,0.38962579519875057,0.4203050970263005,0.2925436837173492,0.939652655479536,0.19941322019540575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.66437835e-16 -6.45262565e-17] [ 0.00000000e+00 -1.00000000e+00 1.62115891e-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=11.947358957436865,0.4092146303383898,0.4036813668027333,78.66780782354601,0.39394588600838176,0.39015836126198566,0.24365459990649502,0.06456575832644518,0.41183684594420056,0.38962579519875057,0.4203050970263005,0.2925436837173492,0.939652655479536,0.19941322019540575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037176613784638823 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9517,0.40910498,0.40355765,78.6536,0.60599611,0.8901696,0.25630274,0.064504515,0.9118601,0.11037895,0.42021445,0.79254687,0.56021438,0.19941514 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.52825e-06 1.86607e-07 -3.50986e-06] (Cartesian), [-6.94252803e-07 -6.17922543e-07 -7.36182674e-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=11.951683401556007,0.4091024745589134,0.4035578681566917,78.65364915500514,0.3940039298546487,0.39016894539803193,0.2436972935713183,0.0645037791123606,0.41185944462364343,0.3896210891862972,0.4202137154897927,0.29254621483697374,0.93978565796368,0.19941440860381343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.57762043e-07 9.99999363e-01 -7.90018526e-08] [ 9.99999873e-01 3.57762043e-07 1.83277047e-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=11.951683401556007,0.4091024745589134,0.4035578681566917,78.65364915500514,0.3940039298546487,0.39016894539803193,0.2436972935713183,0.0645037791123606,0.41185944462364343,0.3896210891862972,0.4202137154897927,0.29254621483697374,0.93978565796368,0.19941440860381343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037171447474711604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.956,0.4089913,0.4034376,78.6396,0.60593901,0.89017881,0.25626029,0.064452235,0.91188095,0.11038336,0.42013276,0.79254789,0.56008119,0.19942542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24229e+01 -1.28914e-08 -2.40718e+00] (Cartesian), [-1.00000083 -1.00000083 -0.50001065] (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=11.956005295940404,0.4089907480245003,0.403434723255442,78.6396060261312,0.6059390075873341,0.6098203612753996,0.24373970320753924,0.9355371110471327,0.5881182205456885,0.38961663355295584,0.5798565877657706,0.7074512811531537,0.9399188112281904,0.8005639256878967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.64702977e-18 -1.25123580e-17] [ 0.00000000e+00 -1.00000000e+00 -4.92504970e-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=11.956005295940404,0.4089907480245003,0.403434723255442,78.6396060261312,0.6059390075873341,0.6098203612753996,0.24373970320753924,0.9355371110471327,0.5881182205456885,0.38961663355295584,0.5798565877657706,0.7074512811531537,0.9399188112281904,0.8005639256878967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037166268778974433 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9603,0.4088777,0.40330928,78.6257,0.60588276,0.89018812,0.25621799,0.064399875,0.91190154,0.11038741,0.42005096,0.79254887,0.55994771,0.19943501 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28949e+01 -2.10891e-07 -4.77438e+00] (Cartesian), [-1. -1.00000009 -0.99998365] (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=11.960325262670342,0.4088794218865531,0.4033119117932155,78.62567556715047,0.3941171935389929,0.39018807126038,0.24378196497343574,0.064416226277074,0.4119014977316473,0.389612548011246,0.4200673148430678,0.2925488276789239,0.9400522511428061,0.19945136603912306 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.28742206e-17 1.03910672e-18] [ 0.00000000e+00 -1.00000000e+00 -7.78021579e-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=11.960325262670342,0.4088794218865531,0.4033119117932155,78.62567556715047,0.3941171935389929,0.39018807126038,0.24378196497343574,0.064416226277074,0.4119014977316473,0.389612548011246,0.4200673148430678,0.2925488276789239,0.9400522511428061,0.19945136603912306 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003716107702891408 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9646,0.40877255,0.40318941,78.6119,0.60582733,0.89019753,0.25617584,0.064347429,0.91192186,0.11039108,0.41996908,0.79254983,0.55981393,0.19944393 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24322e+01 -2.14676e-07 -2.40943e+00] (Cartesian), [-0.99999348 -0.99999357 -0.49999527] (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=11.96464368855277,0.40876850192092157,0.40318941903651884,78.61185510685819,0.6058272909895761,0.39020400534618394,0.7561757934632569,0.0643521596724057,0.41192833854823374,0.6103910378209841,0.41997381025232317,0.29255630773447683,0.059813887008190146,0.1994486574209151 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.98306133e-16 -6.35180729e-17] [ 0.00000000e+00 -1.00000000e+00 -8.00692170e-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=11.96464368855277,0.40876850192092157,0.40318941903651884,78.61185510685819,0.6058272909895761,0.39020400534618394,0.7561757934632569,0.0643521596724057,0.41192833854823374,0.6103910378209841,0.41997381025232317,0.29255630773447683,0.059813887008190146,0.1994486574209151 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037155872105942623 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.969,0.40865569,1.0015457,156.7651,0.14422709,0.79549794,0.0061338312,0.93570499,0.41817086,0.86039443,0.58011274,0.75799696,0.30967978,0.80054769 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99225 -1.2228 -0.0111047] (Cartesian), [-2.62691496e-06 -5.00001512e-01 -5.84462474e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.968961059783696,0.40865793503750864,0.40306724537895805,78.59814794572051,0.3942276445985957,0.3902049886397878,0.24386672652374072,0.06428916188983602,0.4119398130056624,0.38960612937154626,0.41988141241644383,0.29254866047828165,0.9403207784407119,0.1994464634677071 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06379991e-17 7.90815840e-18] [ 0.00000000e+00 -1.00000000e+00 1.92564153e-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=11.968961059783696,0.40865793503750864,0.40306724537895805,78.59814794572051,0.3942276445985957,0.3902049886397878,0.24386672652374072,0.06428916188983602,0.4119398130056624,0.38960612937154626,0.41988141241644383,0.29254866047828165,0.9403207784407119,0.1994464634677071 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037150653390143834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9733,0.40855069,1.0014282,156.7708,0.14428101,0.79554106,0.0060919316,0.93575772,0.41823325,0.86039735,0.58019495,0.75798864,0.30954542,0.80054029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99332 -1.22292 -0.0113616] (Cartesian), [-3.82707506e-07 -5.00002802e-01 -3.51400082e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.973276570306997,0.40854784445071857,0.40294537423919713,78.5845462213972,0.39427980336638213,0.39021506735473843,0.24390685887160118,0.06423876475231038,0.4119601086446365,0.38960144084423226,0.41980153239670126,0.29255005690901803,0.9404533711741373,0.19945619279596838 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.87904649e-07 9.99999614e-01 -6.17023740e-08] [ 1.00000017e+00 3.87904649e-07 4.43417895e-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=11.973276570306997,0.40854784445071857,0.40294537423919713,78.5845462213972,0.39427980336638213,0.39021506735473843,0.24390685887160118,0.06423876475231038,0.4119601086446365,0.38960144084423226,0.41980153239670126,0.29255005690901803,0.9404533711741373,0.19945619279596838 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037145420876314493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9776,0.40843742,1.0013108,156.7765,0.14433399,0.79558408,0.0060501813,0.93581046,0.41829591,0.86039993,0.58027715,0.75798095,0.3094107,0.80053348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99438 -1.22303 -0.0116216] (Cartesian), [ 5.83969413e-07 -5.00000973e-01 -2.40612252e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.977591688669893,0.40843809785882146,0.40282378710267464,78.57105573550089,0.3943332106921923,0.3902261822517321,0.24394904021153566,0.06418713589492597,0.4119810417548704,0.3895992947414107,0.4197204465286435,0.2925523261314362,0.9405885263329167,0.19946411864814007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.78456552e-17 6.80450657e-18] [ 0.00000000e+00 1.00000000e+00 9.33438453e-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=11.977591688669893,0.40843809785882146,0.40282378710267464,78.57105573550089,0.3943332106921923,0.3902261822517321,0.24394904021153566,0.06418713589492597,0.4119810417548704,0.3895992947414107,0.4197204465286435,0.2925523261314362,0.9405885263329167,0.19946411864814007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003714004070085042 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9819,0.40833257,1.0011935,156.7822,0.14438622,0.79562709,0.0060085143,0.9358633,0.41835891,0.86040218,0.58035943,0.75797388,0.30927554,0.80052725 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.45559 -1.22315 -2.40214] (Cartesian), [-0.4999972 -1.00000161 -0.50000432] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.98190697845375,0.40832872682426136,0.40270245656581405,78.55766256592413,0.10561157226006057,0.39023680212305223,0.2560063079971751,0.06413238385541176,0.41200111661442573,0.11039997121347908,0.41963625523108194,0.7925539659175507,0.05927333783697284,0.19946843669499503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.16558905e-07 -9.99999696e-01 6.55499172e-08] [-1.00000043e+00 -5.16558905e-07 -7.59298545e-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=11.98190697845375,0.40832872682426136,0.40270245656581405,78.55766256592413,0.10561157226006057,0.39023680212305223,0.2560063079971751,0.06413238385541176,0.41200111661442573,0.11039997121347908,0.41963625523108194,0.7925539659175507,0.05927333783697284,0.19946843669499503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037134642203546647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9862,0.40821945,1.0010846,156.7879,0.14443785,0.79567006,0.0059668322,0.93591623,0.4184222,0.86040419,0.58044171,0.75796715,0.30913975,0.80052134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.45914 -1.22325 -2.40289] (Cartesian), [-0.49999687 -0.99999553 -0.49998192] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.98622344909423,0.4082197469268075,0.40258137942033556,78.54433868507277,0.10556281604954276,0.3902499595628903,0.25596750171022814,0.0641018586656612,0.41202330989378155,0.1104048638865449,0.419576374119603,0.7925579853078051,0.05914041923772881,0.19949674308189413 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.48040402e-18 9.47071426e-18] [ 0.00000000e+00 1.00000000e+00 -9.46761922e-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=11.98622344909423,0.4082197469268075,0.40258137942033556,78.54433868507277,0.10556281604954276,0.3902499595628903,0.25596750171022814,0.0641018586656612,0.41202330989378155,0.1104048638865449,0.419576374119603,0.7925579853078051,0.05914041923772881,0.19949674308189413 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037129225570545865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9905,0.40811476,1.0009674,156.7936,0.14448908,0.79571313,0.0059251274,0.93596937,0.41848593,0.86040594,0.58052418,0.75796091,0.30900336,0.80051591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.46274 -1.22338 -2.40375] (Cartesian), [-0.49999293 -0.99999764 -0.49998337] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.990541743380652,0.40811115753665866,0.4024605249254865,78.53107912765756,0.10550855883269472,0.3902609453123036,0.255922770742865,0.06404726147707507,0.4120429635913405,0.11040358341698611,0.41949244960843846,0.7925597113393112,0.05900100203009719,0.1995007168257621 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.49107559e-08 -9.99999683e-01 2.18028652e-08] [-9.99999618e-01 4.49107559e-08 3.41260891e-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=11.990541743380652,0.40811115753665866,0.4024605249254865,78.53107912765756,0.10550855883269472,0.3902609453123036,0.255922770742865,0.06404726147707507,0.4120429635913405,0.11040358341698611,0.41949244960843846,0.7925597113393112,0.05900100203009719,0.1995007168257621 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037123790359421477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9949,0.4079984,1.000842,156.7993,0.1445399,0.79575628,0.005883383,0.93602271,0.41855007,0.86040744,0.5806068,0.75795511,0.30886634,0.80051092 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99873 -1.22348 -0.0126982] (Cartesian), [-3.67124579e-06 -5.00001714e-01 -9.47875943e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.994861926310051,0.4080029589148505,0.402339901949286,78.51788133784567,0.3945408755604276,0.39026373270694514,0.2441175956508118,0.06396781587192235,0.41205403647106853,0.38959354174102934,0.41938372234010135,0.2925531126231935,0.9411346391437155,0.19947960167504952 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.43688144e-16 3.15553063e-17] [ 0.00000000e+00 -1.00000000e+00 -1.26169285e-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=11.994861926310051,0.4080029589148505,0.402339901949286,78.51788133784567,0.3945408755604276,0.39026373270694514,0.2441175956508118,0.06396781587192235,0.41205403647106853,0.38959354174102934,0.41938372234010135,0.2925531126231935,0.9411346391437155,0.19947960167504952 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003711833642817858 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9992,0.40789386,1.0007334,156.8049,0.14459028,0.7957995,0.0058416026,0.93607623,0.41861462,0.86040868,0.58068956,0.75794975,0.30872868,0.80050635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99978 -1.2236 -0.0129149] (Cartesian), [-1.36002375e-06 -5.00000444e-01 -9.45245005e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.999184266358165,0.4078951414616388,0.4022194971189694,78.5047452028027,0.3945907418347454,0.39027583622087825,0.24415885522037747,0.0639228198848587,0.4120740424530247,0.3895917755244977,0.4193094927448724,0.29255569882181254,0.9412717754534093,0.19949270061213964 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.46084993e-18 -5.95467353e-18] [ 0.00000000e+00 1.00000000e+00 -8.48562127e-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=11.999184266358165,0.4078951414616388,0.4022194971189694,78.5047452028027,0.3945907418347454,0.39027583622087825,0.24415885522037747,0.0639228198848587,0.4120740424530247,0.3895917755244977,0.4193094927448724,0.29255569882181254,0.9412717754534093,0.19949270061213964 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003711286294687376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0035,0.40778939,1.0006165,156.8106,0.14464027,0.79584281,0.0057997792,0.93612998,0.41867959,0.86040967,0.5807725,0.75794485,0.30859037,0.80050224 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.00254 1.22373 -0.0395321] (Cartesian), [-1.00000087e+00 -4.99997134e-01 -7.09530315e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.003509269795417,0.40778770014986,0.402099295157682,78.49166931068461,0.3946421406500886,0.3902881712261257,0.2442020881598802,0.06386292655566761,0.4120939005861126,0.38959219643778287,0.41922040811781525,0.29255838896771036,0.9414114947780103,0.1994906674944299 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.60673691e-07 9.99999749e-01 -4.10614356e-08] [ 1.00000012e+00 2.60673691e-07 3.06600398e-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=12.003509269795417,0.40778770014986,0.402099295157682,78.49166931068461,0.3946421406500886,0.3902881712261257,0.2442020881598802,0.06386292655566761,0.4120939005861126,0.38959219643778287,0.41922040811781525,0.29255838896771036,0.9414114947780103,0.1994906674944299 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037107369580814792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0078,0.407685,1.000508,156.8163,0.14468986,0.79588619,0.0057578982,0.93618393,0.41874499,0.86041042,0.58085557,0.75794037,0.30845138,0.80049854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.47719 -1.22385 -2.40715] (Cartesian), [-0.49999362 -0.99999743 -0.49998647] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.007836855124667,0.40768064362693324,0.40197930746248073,78.47865151098792,0.10530823063216732,0.3903022049757814,0.2557559912077546,0.06382960089788114,0.412115060704777,0.11040851397568836,0.4191579529410765,0.7925626464452504,0.058449475497661954,0.19951498373263887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.51377936e-17 1.46013799e-17] [0.00000000e+00 1.00000000e+00 1.20699271e-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=12.007836855124667,0.40768064362693324,0.40197930746248073,78.47865151098792,0.10530823063216732,0.3903022049757814,0.2557559912077546,0.06382960089788114,0.412115060704777,0.11040851397568836,0.4191579529410765,0.7925626464452504,0.058449475497661954,0.19951498373263887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037101856049929797 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0122,0.40756897,1.0003913,156.8219,0.14473906,0.79592968,0.0057159666,0.93623809,0.41881081,0.86041092,0.58093882,0.75793635,0.30831172,0.8004953 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00304 -1.22395 -0.0136907] (Cartesian), [-4.53796764e-06 -4.99999776e-01 -3.53826107e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.01216753173324,0.407573955001662,0.4018595078551671,78.46569292266342,0.3947414410046256,0.3903062584103467,0.24428641446330315,0.0637583681830205,0.41212586024289455,0.389591463029098,0.4190576387748477,0.29255679564236825,0.9416906610783696,0.19950116049480426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.09118216e-17 4.31871317e-17] [ 0.00000000e+00 -1.00000000e+00 1.55376827e-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=12.01216753173324,0.407573955001662,0.4018595078551671,78.46569292266342,0.3947414410046256,0.3903062584103467,0.24428641446330315,0.0637583681830205,0.41212586024289455,0.389591463029098,0.4190576387748477,0.29255679564236825,0.9416906610783696,0.19950116049480426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037096321622848085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0165,0.40746474,1.0002829,156.8276,0.14478788,0.79597326,0.005673974,0.93629249,0.41887706,0.86041117,0.58102224,0.75793278,0.30817136,0.80049251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.48446 -1.22407 -2.40884] (Cartesian), [-0.50000155 -0.99999589 -0.4999892 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.016501710601949,0.407467630553028,0.4017398857871619,78.45279156073538,0.10521495339907516,0.3903205051825138,0.25567680670226667,0.06371831452901788,0.412146466225191,0.11041400021572872,0.4189885592254412,0.792561009029336,0.05817419166776712,0.1995182947068983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.97384530e-07 -1.00000012e+00 -4.95434587e-08] [-9.99999407e-01 4.97384530e-07 8.76703943e-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=12.016501710601949,0.407467630553028,0.4017398857871619,78.45279156073538,0.10521495339907516,0.3903205051825138,0.25567680670226667,0.06371831452901788,0.412146466225191,0.11041400021572872,0.4189885592254412,0.792561009029336,0.05817419166776712,0.1995182947068983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037090766068569657 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0208,0.40736058,1.0001664,156.8333,0.14483632,0.79601695,0.0056319161,0.93634711,0.41894374,0.86041117,0.58110583,0.75792966,0.30803029,0.80049016 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.48805 -1.2242 -2.40971] (Cartesian), [-0.49999738 -0.99999439 -0.49999669] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.020839257149406,0.40736168192978084,0.40162044860292445,78.43994753675106,0.10516517765947542,0.390334274046658,0.25563341190234545,0.06365620183192844,0.412166200184116,0.11041266546541878,0.41889748195622456,0.7925646132791824,0.05803178161960428,0.19951314922756702 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.22277508e-16 4.70664728e-17] [ 0.00000000e+00 1.00000000e+00 -1.60415560e-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=12.020839257149406,0.40736168192978084,0.40162044860292445,78.43994753675106,0.10516517765947542,0.390334274046658,0.25563341190234545,0.06365620183192844,0.412166200184116,0.11041266546541878,0.41889748195622456,0.7925646132791824,0.05803178161960428,0.19951314922756702 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037085188625678588 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0252,0.4072531,1.0000499,156.8389,0.14488439,0.79606074,0.0055897873,0.93640196,0.41901086,0.86041093,0.58118959,0.75792698,0.30788848,0.80048825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00629 -1.22433 -0.0144755] (Cartesian), [-2.02321352e-06 -5.00001196e-01 -1.05583901e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.025181062422758,0.407256079918329,0.40150116703336897,78.42715859410735,0.39488480019253214,0.39033961599726497,0.244410626150491,0.06358747781711749,0.41217712165927467,0.3895894869902822,0.4187998479914192,0.292559657291517,0.9421119357580787,0.1995011897064649 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.65029725e-17 8.88525922e-18] [ 0.00000000e+00 -1.00000000e+00 1.14178537e-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=12.025181062422758,0.407256079918329,0.40150116703336897,78.42715859410735,0.39488480019253214,0.39033961599726497,0.244410626150491,0.06358747781711749,0.41217712165927467,0.3895894869902822,0.4187998479914192,0.292559657291517,0.9421119357580787,0.1995011897064649 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037079588450633573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0295,0.40714909,0.99995012,156.8446,0.14493209,0.79610464,0.0055476041,0.93645706,0.41907843,0.8604104,0.58127357,0.75792475,0.30774589,0.80048676 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.49528 -1.22445 -2.41129] (Cartesian), [-0.49999793 -0.99999466 -0.49997941] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.029528015084,0.4071508067448607,0.40138199280966985,78.41442650625326,0.10506954626399279,0.3903561291206159,0.25554923928637036,0.06356352911948093,0.41219884651962535,0.11041203673004892,0.4187470237012838,0.7925657228672582,0.05774752709426283,0.19953382536021502 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.98802120e-08 -1.00000047e+00 -3.24742243e-08] [-1.00000057e+00 -6.98802120e-08 -5.18023562e-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=12.029528015084,0.4071508067448607,0.40138199280966985,78.41442650625326,0.10506954626399279,0.3903561291206159,0.25554923928637036,0.06356352911948093,0.41219884651962535,0.11041203673004892,0.4187470237012838,0.7925657228672582,0.05774752709426283,0.19953382536021502 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003707396520086044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0339,0.40704177,0.9998338,156.8503,0.14497942,0.79614864,0.005505366,0.93651239,0.41914643,0.86040959,0.58135773,0.75792294,0.3076025,0.80048567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95578 -1.22458 -4.74982] (Cartesian), [-1.78755200e-06 -4.99999625e-01 -9.99997929e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.033880307377714,0.40704586190261877,0.40126291810506215,78.40175091892814,0.3949804986143929,0.39036304220378004,0.24449571503252046,0.06348968120973475,0.41221059545687244,0.3895914875124858,0.41864434175578213,0.2925620303252634,0.942398579691153,0.19951639709517854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.22998946e-17 4.28751590e-18] [ 0.00000000e+00 -1.00000000e+00 5.42644626e-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=12.033880307377714,0.40704586190261877,0.40126291810506215,78.40175091892814,0.3949804986143929,0.39036304220378004,0.24449571503252046,0.06348968120973475,0.41221059545687244,0.3895914875124858,0.41864434175578213,0.2925620303252634,0.942398579691153,0.19951639709517854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037068317915865748 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0382,0.40694622,0.99972587,156.8559,0.14502641,0.79619276,0.0054630556,0.93656797,0.41921488,0.86040851,0.58144211,0.75792155,0.30745828,0.80048499 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.50253 -1.22473 -2.41299] (Cartesian), [-0.49999182 -0.99999839 -0.49998978] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.038238792326482,0.40694122518076725,0.4011439159314101,78.38912798924015,0.10497030882873049,0.39038010456770933,0.2554597712826862,0.0634422415542728,0.4122321269335103,0.11040522778432595,0.41856810772253605,0.7925683330680329,0.05745499517381679,0.1995252279585671 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.78862076e-17 1.34461491e-17] [ 0.00000000e+00 -1.00000000e+00 1.34461491e-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=12.038238792326482,0.40694122518076725,0.4011439159314101,78.38912798924015,0.10497030882873049,0.39038010456770933,0.2554597712826862,0.0634422415542728,0.4122321269335103,0.11040522778432595,0.41856810772253605,0.7925683330680329,0.05745499517381679,0.1995252279585671 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003706264621352667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0426,0.40683905,0.99960972,156.8616,0.14507304,0.796237,0.0054206844,0.93662381,0.41928378,0.86040714,0.5815267,0.75792059,0.30731322,0.80048471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01062 -1.22485 -0.0154314] (Cartesian), [ 9.11961631e-07 -5.00001588e-01 -4.73040277e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.042603498750603,0.4068369023919738,0.40102498661972347,78.37656078601523,0.3950717856439717,0.3903864700341242,0.24457806567403206,0.06337146106939273,0.41224258356541155,0.389591610461127,0.4184685723330648,0.29256377721629856,0.9426855349250473,0.1995105602151166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.03822081e-17 1.15635633e-17] [ 0.00000000e+00 -1.00000000e+00 1.40974679e-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=12.042603498750603,0.4068369023919738,0.40102498661972347,78.37656078601523,0.3950717856439717,0.3903864700341242,0.24457806567403206,0.06337146106939273,0.41224258356541155,0.389591610461127,0.4184685723330648,0.29256377721629856,0.9426855349250473,0.1995105602151166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003705694959501277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.047,0.40673197,0.99950195,156.8673,0.14511933,0.79628136,0.0053782299,0.93667991,0.41935313,0.8604055,0.5816115,0.75792007,0.30716729,0.80048484 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48649 1.22498 -2.38339] (Cartesian), [-5.00003017e-01 -1.06539897e-06 -5.00002955e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.046974628617406,0.4067328954723554,0.4009061278137535,78.3640457902729,0.10488164543892986,0.6095994151408275,0.7446227460434286,0.9366769523274323,0.5877395898203948,0.8895954799994522,0.5816085452142228,0.20743318455042448,0.9428336869915515,0.8004818874275943 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.98814176e-08 -9.99999497e-01 4.63091529e-08] [-9.99999597e-01 -6.98814175e-08 2.69151473e-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=12.046974628617406,0.4067328954723554,0.4009061278137535,78.3640457902729,0.10488164543892986,0.6095994151408275,0.7446227460434286,0.9366769523274323,0.5877395898203948,0.8895954799994522,0.5816085452142228,0.20743318455042448,0.9428336869915515,0.8004818874275943 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003705122722453557 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0514,0.40662496,0.99938596,156.873,0.14516531,0.79632587,0.0053356944,0.93673628,0.41942296,0.86040357,0.58169654,0.75791998,0.30702048,0.8004854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01285 -1.2251 -0.0159582] (Cartesian), [-5.00018772e-06 -5.00001748e-01 -1.37272724e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.051352842456195,0.4066291921770602,0.4007873170065976,78.35158230217,0.39516693424534244,0.39040704396987014,0.24466593155866573,0.06324998784801261,0.41227020399767356,0.38959805938434006,0.418289732126067,0.29256203750696685,0.9429811481903939,0.1995008761705379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.65477399e-16 -1.74664793e-18] [ 0.00000000e+00 -1.00000000e+00 7.87973251e-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=12.051352842456195,0.4066291921770602,0.4007873170065976,78.35158230217,0.39516693424534244,0.39040704396987014,0.24466593155866573,0.06324998784801261,0.41227020399767356,0.38959805938434006,0.418289732126067,0.29256203750696685,0.9429811481903939,0.1995008761705379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037045479028514385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0557,0.40652969,0.99928664,156.8786,0.14521096,0.7963705,0.0052930718,0.93679294,0.41949326,0.86040136,0.58178181,0.75792034,0.30687278,0.80048637 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.5171 -1.22525 -2.41629] (Cartesian), [-0.49999405 -0.99999726 -0.49999592] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.055738108218412,0.4065257949627466,0.4006685554213957,78.3391705720261,0.10478743742028318,0.3904267745614918,0.2552914659505799,0.0632111412852272,0.4122928922399911,0.11039975107155574,0.41822226916276506,0.7925703726597149,0.05687117097223728,0.19951770901010635 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.80841974e-16 2.75853055e-17] [ 0.00000000e+00 -1.00000000e+00 -1.70270098e-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=12.055738108218412,0.4065257949627466,0.4006685554213957,78.3391705720261,0.10478743742028318,0.3904267745614918,0.2552914659505799,0.0632111412852272,0.4122928922399911,0.11039975107155574,0.41822226916276506,0.7925703726597149,0.05687117097223728,0.19951770901010635 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037039703852782776 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0601,0.40642283,0.99917911,156.8843,0.14525629,0.79641528,0.0052503589,0.93684987,0.41956403,0.86039886,0.58186732,0.75792113,0.30672415,0.80048776 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.52076 -1.22537 -2.41709] (Cartesian), [-0.49999814 -0.99999499 -0.49999348] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.060131426402327,0.40642268176493745,0.40054980812830543,78.32680907374208,0.10474528798837368,0.39043802548562256,0.2552519378104897,0.06315664503379304,0.4123067266471394,0.11040043825499937,0.4181391978969733,0.7925700640244828,0.05672572853811119,0.19951876181074302 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.48496131e-08 1.00000017e+00 1.64236989e-08] [ 1.00000012e+00 -3.48496131e-08 6.72798023e-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=12.060131426402327,0.40642268176493745,0.40054980812830543,78.32680907374208,0.10474528798837368,0.39043802548562256,0.2552519378104897,0.06315664503379304,0.4123067266471394,0.11040043825499937,0.4181391978969733,0.7925700640244828,0.05672572853811119,0.19951876181074302 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037033901419428828 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0645,0.40632434,0.99907166,156.89,0.14530132,0.79646021,0.0052075427,0.93690711,0.41963528,0.86039609,0.58195307,0.75792236,0.30657458,0.80048957 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.52441 -1.22553 -2.41789] (Cartesian), [-0.49999309 -0.99999928 -0.49999155] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.064532383488869,0.40631987803207,0.4004310991804083,78.31449716450456,0.10469558174886529,0.390450708989609,0.25520444845527696,0.06310134775666887,0.4123215990630782,0.11039299102132492,0.41805538552233634,0.792571025684603,0.05657148748214871,0.1995188839583939 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.60230004e-17 4.62344327e-17] [0.00000000e+00 1.00000000e+00 4.60106932e-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=12.064532383488869,0.40631987803207,0.4004310991804083,78.31449716450456,0.10469558174886529,0.390450708989609,0.25520444845527696,0.06310134775666887,0.4123215990630782,0.11039299102132492,0.41805538552233634,0.792571025684603,0.05657148748214871,0.1995188839583939 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003702807065097573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0689,0.40621763,0.99896428,156.8957,0.14534607,0.79650533,0.0051646169,0.93696468,0.41970707,0.86039306,0.58203915,0.75792405,0.30642407,0.80049182 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.52806 -1.22565 -2.41869] (Cartesian), [-0.49999587 -0.99999455 -0.49999003] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.068943154996175,0.40621725481550586,0.4003123847718694,78.30223078413114,0.10465459287424617,0.39046413189973483,0.2551652776458271,0.0630452905928105,0.4123368652492272,0.11039372140146363,0.41797082129994934,0.7925725602118763,0.05642472791271577,0.1995181466864031 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.55217882e-17 1.89364653e-18] [ 0.00000000e+00 1.00000000e+00 -1.83942652e-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=12.068943154996175,0.40621725481550586,0.4003123847718694,78.30223078413114,0.10465459287424617,0.39046413189973483,0.2551652776458271,0.0630452905928105,0.4123368652492272,0.11039372140146363,0.41797082129994934,0.7925725602118763,0.05642472791271577,0.1995181466864031 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037022211693964703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0734,0.40611592,0.99884871,156.9014,0.14539051,0.79655054,0.0051215939,0.93702249,0.41977927,0.86038968,0.58212534,0.75792616,0.30627254,0.80049448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01833 -1.2258 -0.0171395] (Cartesian), [-8.72930868e-07 -5.00003512e-01 -1.23008430e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.07336052584239,0.4061151088489659,0.40019366951470375,78.29001865116152,0.3953891862926794,0.3904697549154148,0.24487708674495984,0.06296520815702444,0.4123438852466046,0.38960900480107025,0.41786235469335953,0.29256613156553146,0.9437261410449025,0.19949321455350666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.46632947e-17 5.68363448e-18] [ 0.00000000e+00 -1.00000000e+00 8.22022663e-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=12.07336052584239,0.4061151088489659,0.40019366951470375,78.29001865116152,0.3953891862926794,0.3904697549154148,0.24487708674495984,0.06296520815702444,0.4123438852466046,0.38960900480107025,0.41786235469335953,0.29256613156553146,0.9437261410449025,0.19949321455350666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037016323154060943 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0778,0.40600937,0.99874977,156.9072,0.14543469,0.79659597,0.0050784379,0.93708067,0.41985202,0.86038605,0.58221189,0.75792874,0.30612002,0.80049761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.97394 -1.22593 -4.75409] (Cartesian), [-4.95258136e-07 -4.99998369e-01 -9.99995296e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.07778821996405,0.4060131514030544,0.4000749411055808,78.27784949725174,0.3954357491674334,0.39048526827403207,0.24492262545106205,0.062924032894067,0.4123604338819822,0.3896150145839478,0.41779281618219977,0.29256942830815036,0.943881042505881,0.19950709853833493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.29748245e-07 9.99999772e-01 -2.91049042e-08] [ 9.99999958e-01 1.29748245e-07 7.10978567e-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=12.07778821996405,0.4060131514030544,0.4000749411055808,78.27784949725174,0.3954357491674334,0.39048526827403207,0.24492262545106205,0.062924032894067,0.4123604338819822,0.3896150145839478,0.41779281618219977,0.29256942830815036,0.943881042505881,0.19950709853833493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037010404413249307 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0822,0.40591118,0.99864263,156.9129,0.14547858,0.79664156,0.0050351672,0.93713917,0.41992528,0.86038212,0.58229869,0.75793178,0.30596647,0.80050116 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.53911 -1.22607 -2.42111] (Cartesian), [-0.49999895 -0.99999549 -0.49999291] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.082225540267098,0.40591147372904696,0.39995618097876295,78.26572815977067,0.10452315017834113,0.3905003872878585,0.2550368990502581,0.0628679224737776,0.41237619753344434,0.11038385575149173,0.4177083995884048,0.7925721589717611,0.055968203949376516,0.1995059349563082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.10648021e-09 1.00000020e+00 1.60151661e-08] [ 1.00000022e+00 8.10648028e-09 1.82796019e-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=12.082225540267098,0.40591147372904696,0.39995618097876295,78.26572815977067,0.10452315017834113,0.3905003872878585,0.2550368990502581,0.0628679224737776,0.41237619753344434,0.11038385575149173,0.4177083995884048,0.7925721589717611,0.055968203949376516,0.1995059349563082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037004455163505753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0867,0.40580969,0.99853558,156.9186,0.14552243,0.79668748,0.0049917171,0.93719813,0.4199992,0.86037791,0.58238595,0.75793539,0.30581195,0.80050532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02163 -1.22622 -0.0177819] (Cartesian), [-1.85773382e-06 -5.00000444e-01 -4.27825578e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.08667196263286,0.4058101257101052,0.3998374351919027,78.25364099941876,0.39552313294056807,0.3905095048012628,0.24500898975598437,0.0628014402534065,0.412385605309614,0.3896227935193411,0.4176136206585479,0.29256877271942217,0.9441887601604708,0.19949425530659082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.00737208e-17 1.57646307e-17] [ 0.00000000e+00 1.00000000e+00 -1.19909450e-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=12.08667196263286,0.4058101257101052,0.3998374351919027,78.25364099941876,0.39552313294056807,0.3905095048012628,0.24500898975598437,0.0628014402534065,0.412385605309614,0.3896227935193411,0.4176136206585479,0.29256877271942217,0.9441887601604708,0.19949425530659082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00369984741989984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0911,0.40571164,0.9984286,156.9243,0.14556563,0.79673335,0.0049482182,0.93725724,0.4200734,0.86037341,0.58247322,0.75793928,0.30565622,0.80050966 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.5465 -1.22638 -2.42275] (Cartesian), [-0.49999492 -0.99999904 -0.50000273] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.09113063473065,0.40570892420042237,0.39971855126363687,78.24162066092197,0.10443231010703247,0.3905269103334439,0.25494615942504784,0.06274003022964947,0.4124028406568705,0.11037135353826642,0.4175240448082509,0.7925734008880858,0.05565416160818119,0.1994876044646563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.67679941e-07 -9.99999680e-01 1.23923298e-08] [-9.99999440e-01 1.67679941e-07 5.93050688e-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=12.09113063473065,0.40570892420042237,0.39971855126363687,78.24162066092197,0.10443231010703247,0.3905269103334439,0.25494615942504784,0.06274003022964947,0.4124028406568705,0.11037135353826642,0.4175240448082509,0.7925734008880858,0.05565416160818119,0.1994876044646563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036992460544263577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0956,0.4056103,0.9983217,156.9301,0.14560906,0.79677963,0.004904453,0.9373169,0.42014838,0.86036863,0.58256106,0.75794375,0.30549951,0.80051468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02385 -1.22652 -0.0182585] (Cartesian), [ 2.14782430e-07 -5.00000483e-01 -3.91233495e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.095598577546019,0.4056081328074761,0.39959969960027303,78.22960617244749,0.39560871493585104,0.3905371296273956,0.24509519811476493,0.062679190432118,0.4124125473761946,0.3896310180121897,0.41743502304658464,0.2925707890861733,0.9445001386630473,0.19948141052506663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.91228905e-07 1.00000026e+00 5.28520481e-08] [ 9.99999696e-01 -3.91228905e-07 -5.66895905e-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=12.095598577546019,0.4056081328074761,0.39959969960027303,78.22960617244749,0.39560871493585104,0.3905371296273956,0.24509519811476493,0.062679190432118,0.4124125473761946,0.3896310180121897,0.41743502304658464,0.2925707890861733,0.9445001386630473,0.19948141052506663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036986411912253584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1001,0.40550905,0.99821489,156.9359,0.145652,0.79682581,0.0048606231,0.93737665,0.42022365,0.86036353,0.58264894,0.7579483,0.30534168,0.80051976 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02499 -1.22667 -0.0184973] (Cartesian), [-1.31004073e-06 -5.00002025e-01 -5.93691612e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.100082076411839,0.40550741371209725,0.3994806225956041,78.21762329800949,0.3956516386445935,0.39054917088304775,0.24513901968656485,0.06261741803161924,0.4124236232587042,0.38963611400208725,0.4173451265332262,0.29256979228406266,0.9446579646191285,0.19947430129477906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.83107419e-17 -1.32322636e-17] [ 0.00000000e+00 -1.00000000e+00 1.70626086e-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=12.100082076411839,0.40550741371209725,0.3994806225956041,78.21762329800949,0.3956516386445935,0.39054917088304775,0.24513901968656485,0.06261741803161924,0.4124236232587042,0.38963611400208725,0.4173451265332262,0.29256979228406266,0.9446579646191285,0.19947430129477906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003698032716149618 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1046,0.40540786,0.99810816,156.9416,0.14569465,0.79687195,0.0048166718,0.93743656,0.42029929,0.86035809,0.58273696,0.75795296,0.30518275,0.800525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02611 -1.22682 -0.0187515] (Cartesian), [-9.48325567e-07 -5.00000969e-01 -1.13335835e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.104581178384306,0.4054068229445902,0.3993613327202273,78.20565205193377,0.3956946361147423,0.3905636493991118,0.24518331798971618,0.06255210607835782,0.41243671061231857,0.38964189899667706,0.41725170707971904,0.2925710779681976,0.9448172429832273,0.19946366678470628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.58756577e-07 1.00000051e+00 7.91751385e-08] [ 9.99999853e-01 -4.58756577e-07 -4.94727952e-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=12.104581178384306,0.4054068229445902,0.3993613327202273,78.20565205193377,0.3956946361147423,0.3905636493991118,0.24518331798971618,0.06255210607835782,0.41243671061231857,0.38964189899667706,0.41725170707971904,0.2925710779681976,0.9448172429832273,0.19946366678470628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036974206366935493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1091,0.40530675,0.99800976,156.9474,0.14573684,0.79691804,0.0047727208,0.93749662,0.4203753,0.86035222,0.58282514,0.75795788,0.30502277,0.80053049 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.08165 1.22697 -0.056769] (Cartesian), [-9.99999795e-01 -5.00001123e-01 1.37923697e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.109097648473403,0.40530625583333324,0.399241718580988,78.1937206020109,0.39573617277341966,0.6094209691492107,0.7547720570688234,0.9374979952423002,0.5875496983182547,0.610351553454161,0.5828265205221423,0.707426924265327,0.0550221111087233,0.8005318735594193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.83013715e-07 1.00000010e+00 2.32800130e-08] [ 9.99999839e-01 -1.83013715e-07 -2.80814466e-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=12.109097648473403,0.40530625583333324,0.399241718580988,78.1937206020109,0.39573617277341966,0.6094209691492107,0.7547720570688234,0.9374979952423002,0.5875496983182547,0.610351553454161,0.5828265205221423,0.707426924265327,0.0550221111087233,0.8005318735594193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036968046685850907 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1136,0.40520572,0.99790318,156.9532,0.14577899,0.79696419,0.0047284841,0.93755693,0.42045177,0.86034611,0.58291352,0.75796275,0.30486157,0.80053605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.56514 -1.22712 -2.42672] (Cartesian), [-0.49999922 -0.9999957 -0.50000268] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.113628421201433,0.4052059679304156,0.39912201202488173,78.1817708593542,0.1042227674490539,0.39059528246463016,0.254730242740179,0.06244039143346436,0.41246428592917095,0.11034786539273977,0.41708380194905903,0.7925758401765726,0.0548633266466486,0.19946127076987263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.36106768e-18 7.82872560e-18] [ 0.00000000e+00 1.00000000e+00 5.28795015e-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=12.113628421201433,0.4052059679304156,0.39912201202488173,78.1817708593542,0.1042227674490539,0.39059528246463016,0.254730242740179,0.06244039143346436,0.41246428592917095,0.11034786539273977,0.41708380194905903,0.7925758401765726,0.0548633266466486,0.19946127076987263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003696184900027963 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1182,0.40510142,0.9977967,156.9591,0.14582075,0.79701018,0.0046840888,0.93761732,0.42052847,0.8603397,0.58300187,0.75796766,0.3046991,0.80054166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.0295 -1.22728 -0.0193985] (Cartesian), [-2.38366413e-06 -4.99999993e-01 -3.75736880e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.118175927247771,0.4051058099560827,0.3990020448823188,78.16983005806632,0.39582195013293286,0.39060594809460536,0.24531710663867953,0.06237892518821209,0.41247221232120856,0.38966149107728465,0.4169943676981076,0.2925728176897471,0.9453020935777328,0.19945457846772174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.71906613e-17 -3.32116111e-17] [ 0.00000000e+00 -1.00000000e+00 3.33918078e-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=12.118175927247771,0.4051058099560827,0.3990020448823188,78.16983005806632,0.39582195013293286,0.39060594809460536,0.24531710663867953,0.06237892518821209,0.41247221232120856,0.38966149107728465,0.4169943676981076,0.2925728176897471,0.9453020935777328,0.19945457846772174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036955612328351778 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1227,0.40500879,0.99769853,156.9649,0.14586228,0.79705622,0.0046395917,0.93767795,0.42060566,0.86033288,0.5830905,0.7579728,0.30453551,0.80054757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.57264 -1.22745 -2.42823] (Cartesian), [-0.49999445 -0.99999648 -0.49998626] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.122740194648104,0.4050057997506855,0.3988818219246422,78.15791058615496,0.10413670767579442,0.3906262678419077,0.2546385777446941,0.062335785428264234,0.4124893700890617,0.11033186908105283,0.41692324278186943,0.7925793027797425,0.054534497735802524,0.19946616781994675 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.13198519e-17 6.37301968e-17] [ 0.00000000e+00 -1.00000000e+00 1.07608506e-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=12.122740194648104,0.4050057997506855,0.3988818219246422,78.15791058615496,0.10413670767579442,0.3906262678419077,0.2546385777446941,0.062335785428264234,0.4124893700890617,0.11033186908105283,0.41692324278186943,0.7925793027797425,0.054534497735802524,0.19946616781994675 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036949334680170926 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1273,0.40490464,0.99759221,156.9708,0.14590366,0.79710239,0.0045949622,0.93773891,0.42068342,0.86032564,0.5831795,0.75797823,0.30437078,0.80055383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.57646 -1.2276 -2.42904] (Cartesian), [-0.49999888 -0.99999638 -0.49998979] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.127322829497912,0.4049058996508556,0.398761301635905,78.1460055372167,0.10409759158459864,0.39063889385587003,0.2545962126092585,0.062271294683086564,0.4124984475611826,0.11032689037816276,0.41683071115998604,0.7925779686459655,0.05437202799527432,0.19945637699891838 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.63980367e-07 1.00000050e+00 8.72662552e-08] [ 9.99999691e-01 -5.63980367e-07 -7.14942636e-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=12.127322829497912,0.4049058996508556,0.398761301635905,78.1460055372167,0.10409759158459864,0.39063889385587003,0.2545962126092585,0.062271294683086564,0.4124984475611826,0.11032689037816276,0.41683071115998604,0.7925779686459655,0.05437202799527432,0.19945637699891838 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003694301574041489 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1319,0.40480881,0.99748597,156.9767,0.14594447,0.79714826,0.0045501624,0.93779984,0.42076136,0.86031811,0.58326835,0.75798353,0.30420463,0.80055996 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.58027 -1.22778 -2.42985] (Cartesian), [-0.49999575 -1.00000015 -0.49999313] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.131921697336479,0.40480617269948677,0.3986406427797658,78.1341077122079,0.10405332669385092,0.39065362846560014,0.2545479627710321,0.06220702606174777,0.41250904537727395,0.11031590991120051,0.4167385141620412,0.7925784875335384,0.05420243221765588,0.19944690556340716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.93737044e-17 -3.93452147e-17] [ 0.00000000e+00 1.00000000e+00 2.63374305e-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=12.131921697336479,0.40480617269948677,0.3986406427797658,78.1341077122079,0.10405332669385092,0.39065362846560014,0.2545479627710321,0.06220702606174777,0.41250904537727395,0.11031590991120051,0.4167385141620412,0.7925784875335384,0.05420243221765588,0.19944690556340716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036936653615086833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1365,0.40470482,0.9973798,156.9826,0.14598526,0.7971944,0.0045052645,0.93786122,0.42084011,0.86031003,0.58335786,0.7579893,0.30403746,0.80056668 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.58407 -1.22792 -2.43066] (Cartesian), [-0.49999924 -0.99999341 -0.49999657] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.136538318653319,0.40470661062173796,0.3985197640917267,78.12222938547563,0.10401766039796012,0.39067049518074026,0.25450818036073325,0.06214220968584239,0.4125214194908995,0.11031294521495971,0.416645574395782,0.7925810594493634,0.05404037242043262,0.19943675126107974 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.52189943e-17 -2.61183980e-17] [ 0.00000000e+00 -1.00000000e+00 -1.47840356e-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=12.136538318653319,0.40470661062173796,0.3985197640917267,78.12222938547563,0.10401766039796012,0.39067049518074026,0.25450818036073325,0.06214220968584239,0.4125214194908995,0.11031294521495971,0.416645574395782,0.7925810594493634,0.05404037242043262,0.19943675126107974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003693024701049875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1412,0.40460581,0.99727375,156.9885,0.14602561,0.79724042,0.0044601984,0.93792273,0.42091928,0.8603016,0.58344749,0.75799507,0.3038689,0.80057343 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03525 -1.2281 -0.0205286] (Cartesian), [-2.11860358e-06 -5.00001551e-01 -3.83368630e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.141173300986068,0.40460715431499206,0.39839871456638487,78.11035889862306,0.3960258963361888,0.3906804749981674,0.24554008558127677,0.062073432003942,0.41252637407757997,0.3896986828253384,0.4165486771778939,0.2925765253387629,0.94613138670927,0.19942273857396975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.29786254e-07 1.00000038e+00 8.28792677e-08] [ 9.99999475e-01 -6.29786253e-07 -9.48063098e-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=12.141173300986068,0.40460715431499206,0.39839871456638487,78.11035889862306,0.3960258963361888,0.3906804749981674,0.24554008558127677,0.062073432003942,0.41252637407757997,0.3896986828253384,0.4165486771778939,0.2925765253387629,0.94613138670927,0.19942273857396975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036923795123636103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1458,0.4045102,0.99717598,156.9944,0.1460657,0.79728647,0.0044149801,0.9379845,0.420999,0.86029273,0.58353744,0.75800104,0.30369905,0.80058045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.59174 -1.22828 -2.4322 ] (Cartesian), [-0.49999479 -0.99999862 -0.49998594] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.145826878360676,0.40450785493216457,0.39827744654513025,78.09850119736329,0.10393238652269632,0.39070132781362577,0.254413065664666,0.06202955342592964,0.41254173105586167,0.11029081176142375,0.4164766175544572,0.7925826981889836,0.05369713133129587,0.19943361078482358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.18020316e-07 -9.99999390e-01 1.09077655e-07] [-1.00000042e+00 -7.18020316e-07 -9.36533526e-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=12.145826878360676,0.40450785493216457,0.39827744654513025,78.09850119736329,0.10393238652269632,0.39070132781362577,0.254413065664666,0.06202955342592964,0.41254173105586167,0.11029081176142375,0.4164766175544572,0.7925826981889836,0.05369713133129587,0.19943361078482358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003691729649779681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1505,0.40441134,0.99707008,157.0003,0.14610554,0.79733254,0.0043695927,0.93804655,0.4210793,0.86028341,0.58362773,0.7580072,0.30352786,0.80058773 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.59564 -1.22845 -2.43304] (Cartesian), [-0.49999764 -1.00000092 -0.49999513] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.150499782064452,0.40440869788426753,0.39815595943652105,78.08665179509005,0.10389282633484198,0.3907147229563601,0.25436795419564534,0.06195832242607735,0.4125491468252924,0.11028177502205339,0.4163771408855772,0.7925812444777072,0.05352622227348926,0.19941714327296012 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.02877386e-07 1.00000016e+00 3.76469593e-08] [ 9.99999720e-01 -3.02877386e-07 -4.79333156e-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=12.150499782064452,0.40440869788426753,0.39815595943652105,78.08665179509005,0.10389282633484198,0.3907147229563601,0.25436795419564534,0.06195832242607735,0.4125491468252924,0.11028177502205339,0.4163771408855772,0.7925812444777072,0.05352622227348926,0.19941714327296012 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003691074978204667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1552,0.40431256,0.99696426,157.0063,0.14614487,0.79737848,0.0043240343,0.93810872,0.42116,0.86027371,0.58371815,0.75801337,0.30335518,0.80059505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00543 -1.22862 -4.7618 ] (Cartesian), [ 1.35461548e-06 -5.00000517e-01 -9.99999228e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.155193269606059,0.40430962289462447,0.3980342232308298,78.07481716027944,0.3961439316007461,0.39073065957876185,0.2456750300254777,0.061892048690120216,0.4125585627139532,0.3897253530231385,0.41628262651282144,0.2925820977371716,0.9466438813361964,0.1994057226392334 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.86593879e-17 -2.15840287e-17] [ 0.00000000e+00 -1.00000000e+00 1.24120429e-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=12.155193269606059,0.40430962289462447,0.3980342232308298,78.07481716027944,0.3961439316007461,0.39073065957876185,0.2456750300254777,0.061892048690120216,0.4125585627139532,0.3897253530231385,0.41628262651282144,0.2925820977371716,0.9466438813361964,0.1994057226392334 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003690415390838845 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1599,0.40421385,0.99685853,157.0123,0.14618406,0.79742462,0.0042783794,0.93817133,0.42124147,0.86026345,0.58380914,0.75801998,0.30318122,0.80060289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.60341 -1.2288 -2.43466] (Cartesian), [-0.49999714 -1.00000078 -0.500001 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.159908997220633,0.40421060594017827,0.39791212992974867,78.06300798405273,0.10381411463145884,0.3907477461800626,0.2542765577252862,0.06182766726472666,0.4125687031534393,0.11026162852477664,0.416189860911365,0.7925839474715066,0.0531794002522713,0.19939610756829262 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.24278074e-17 7.85125094e-18] [ 0.00000000e+00 1.00000000e+00 -1.57043845e-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=12.159908997220633,0.40421060594017827,0.39791212992974867,78.06300798405273,0.10381411463145884,0.3907477461800626,0.2542765577252862,0.06182766726472666,0.4125687031534393,0.11026162852477664,0.416189860911365,0.7925839474715066,0.0531794002522713,0.19939610756829262 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036897507168200633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1646,0.40411522,0.99676109,157.0183,0.14622331,0.79747082,0.0042323467,0.93823426,0.42132358,0.86025284,0.58390047,0.75802664,0.30300569,0.8006109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.60725 -1.22898 -2.43535] (Cartesian), [-0.49999315 -0.99999748 -0.49997768] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.164642096603782,0.40411196813367734,0.3977899805513242,78.05116117114713,0.10377452290418476,0.3907681286984903,0.2542301832523969,0.06178805501109963,0.41258157441381527,0.11025067917550525,0.4161218503085973,0.7925889470848646,0.05300352902842727,0.19941141966277032 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.33447734e-17 2.21354661e-17] [0.00000000e+00 1.00000000e+00 8.25767834e-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=12.164642096603782,0.40411196813367734,0.3977899805513242,78.05116117114713,0.10377452290418476,0.3907681286984903,0.2542301832523969,0.06178805501109963,0.41258157441381527,0.11025067917550525,0.4161218503085973,0.7925889470848646,0.05300352902842727,0.19941141966277032 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036890808727886603 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1694,0.40401334,0.99665555,157.0243,0.14626207,0.79751711,0.0041863038,0.93829753,0.42140635,0.86024164,0.58399228,0.75803372,0.3028288,0.80061937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.61123 -1.22915 -2.43619] (Cartesian), [-0.49999896 -0.99999909 -0.49998664] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.169401292873037,0.4040132014165529,0.39766733026799633,78.03936871404375,0.10373786882278202,0.39078140230569636,0.2541862415636966,0.06171582430423905,0.4125869024495037,0.11024157365272386,0.4160210825218822,0.7925866228559209,0.052828740522458915,0.1993939930632338 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.49330485e-08 -9.99999501e-01 4.81235392e-08] [-9.99999623e-01 -8.49330485e-08 2.40541597e-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=12.169401292873037,0.4040132014165529,0.39766733026799633,78.03936871404375,0.10373786882278202,0.39078140230569636,0.2541862415636966,0.06171582430423905,0.4125869024495037,0.11024157365272386,0.4160210825218822,0.7925866228559209,0.052828740522458915,0.1993939930632338 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003688405602893556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1742,0.40391155,0.99655008,157.0303,0.1463008,0.79756347,0.0041399314,0.93836117,0.42148979,0.86023002,0.58408447,0.75804091,0.30265027,0.80062806 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52827 1.22932 -2.3929 ] (Cartesian), [-4.99997725e-01 -2.89331794e-06 -4.99999074e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.174181128245152,0.4039147086741306,0.39754450373411787,78.0275541196973,0.10369661307227152,0.6092019933309878,0.7458574846458266,0.9383620928356233,0.5874050065388594,0.8897673916764617,0.5840854008318901,0.20741254437586676,0.9473471428008182,0.8006289839753526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.61288723e-07 1.00000005e+00 4.18304568e-08] [ 9.99999382e-01 -4.61288723e-07 -8.89910349e-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=12.174181128245152,0.4039147086741306,0.39754450373411787,78.0275541196973,0.10369661307227152,0.6092019933309878,0.7458574846458266,0.9383620928356233,0.5874050065388594,0.8897673916764617,0.5840854008318901,0.20741254437586676,0.9473471428008182,0.8006289839753526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036877248046132596 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.179,0.40381805,0.9964447,157.0364,0.14633938,0.79760993,0.0040933129,0.93842517,0.42157393,0.86021794,0.58417711,0.75804833,0.30247014,0.80063706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.015 -1.22952 -4.76422] (Cartesian), [-1.67103207e-07 -5.00000862e-01 -9.99998733e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.178983946856162,0.40381637605713805,0.3974213870271416,78.01574073214444,0.3963390344322463,0.390814730581001,0.2459063394514957,0.06157609398820507,0.4126026643458187,0.3897817163078447,0.4158241587297522,0.2925882227490981,0.9475295112645445,0.1993642035092149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.67065900e-16 -8.30887266e-17] [ 0.00000000e+00 -1.00000000e+00 -6.05282907e-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=12.178983946856162,0.40381637605713805,0.3974213870271416,78.01574073214444,0.3963390344322463,0.390814730581001,0.2459063394514957,0.06157609398820507,0.4126026643458187,0.3897817163078447,0.4158241587297522,0.2925882227490981,0.9475295112645445,0.1993642035092149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036870385719409353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1838,0.40371641,0.9963394,157.0424,0.14637786,0.7976565,0.0040463648,0.93848959,0.42165882,0.86020536,0.58427018,0.75805593,0.30228849,0.80064646 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.1376 1.2297 -0.0675716] (Cartesian), [-9.99998248e-01 -5.00001022e-01 -2.51790706e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.183802340809853,0.4037185722403303,0.3972982971524994,78.00393751044811,0.39637647234610407,0.39083345799757496,0.24595224837719454,0.061507893998062,0.4126117233406852,0.3897932571751058,0.41572730370742805,0.29259089926159954,0.9477101264521582,0.19935102120243609 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.66185959e-07 9.99999718e-01 -6.17783423e-08] [ 1.00000039e+00 4.66185959e-07 7.06249752e-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=12.183802340809853,0.4037185722403303,0.3972982971524994,78.00393751044811,0.39637647234610407,0.39083345799757496,0.24595224837719454,0.061507893998062,0.4126117233406852,0.3897932571751058,0.41572730370742805,0.29259089926159954,0.9477101264521582,0.19935102120243609 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003686346811975582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1886,0.40362306,0.99624239,157.0485,0.14641629,0.79770323,0.0039990097,0.93855448,0.42174451,0.86019233,0.5843637,0.75806367,0.30210532,0.80065628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.62704 -1.2299 -2.43936] (Cartesian), [-0.49999539 -0.99999601 -0.49997724] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.188634215401363,0.40362142641079757,0.3971753420411251,77.99214483050083,0.10358340588203685,0.39085554674821754,0.25399870115992984,0.061468283651897826,0.4126234806721949,0.11019202157456356,0.4156590647297498,0.7925969090811529,0.052105014369724624,0.1993664771870658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.75785784e-17 1.12575151e-17] [ 0.00000000e+00 1.00000000e+00 -6.98859999e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [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=12.188634215401363,0.40362142641079757,0.3971753420411251,77.99214483050083,0.10358340588203685,0.39085554674821754,0.25399870115992984,0.061468283651897826,0.4126234806721949,0.11019202157456356,0.4156590647297498,0.7925969090811529,0.052105014369724624,0.1993664771870658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036856493808456983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1935,0.40352647,0.99612909,157.0545,0.14645467,0.79775011,0.0039512569,0.93861983,0.42183102,0.8601788,0.58445768,0.75807159,0.30192058,0.80066654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.04831 -1.2301 -0.0230006] (Cartesian), [-2.29280315e-07 -5.00002914e-01 -7.63362723e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.19347963831521,0.403524975792652,0.3970525272040242,77.98036360420029,0.3964533313071683,0.3908681504880198,0.24604740050830243,0.061372535453600996,0.41262508550532817,0.38981985454567586,0.4155346845735177,0.29259337959368303,0.9480780725196126,0.19932582793930176 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.40999651e-07 9.99999561e-01 -5.62142460e-08] [ 9.99999908e-01 2.40999651e-07 1.23323365e-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=12.19347963831521,0.403524975792652,0.3970525272040242,77.98036360420029,0.3964533313071683,0.3908681504880198,0.24604740050830243,0.061372535453600996,0.41262508550532817,0.38981985454567586,0.4155346845735177,0.29259337959368303,0.9480780725196126,0.19932582793930176 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036849460289837435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1983,0.40343327,0.99603223,157.0605,0.14649306,0.79779716,0.0039030688,0.93868569,0.42191839,0.86016478,0.58455216,0.75807966,0.30173421,0.80067724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.63505 -1.2303 -2.44105] (Cartesian), [-0.49999377 -0.99999715 -0.49999161] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.19833941382791,0.4034292378433627,0.39692983883466004,77.96858925462095,0.10350524916193271,0.39089306551182923,0.2539013808364662,0.061322696298551804,0.412638307389001,0.11016309252278968,0.4154562264179349,0.7926021189295507,0.05173252020177919,0.19933115051728123 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.95902161e-08 -1.00000057e+00 -3.91607805e-08] [-1.00000072e+00 -9.95902161e-08 -6.75072951e-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=12.19833941382791,0.4034292378433627,0.39692983883466004,77.96858925462095,0.10350524916193271,0.39089306551182923,0.2539013808364662,0.061322696298551804,0.412638307389001,0.11016309252278968,0.4154562264179349,0.7926021189295507,0.05173252020177919,0.19933115051728123 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036842365999879565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2032,0.40333683,0.9959273,157.0666,0.14653146,0.7978444,0.0038544424,0.93875207,0.42200664,0.86015023,0.58464716,0.75808789,0.30154614,0.80068838 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.63911 -1.2305 -2.44188] (Cartesian), [-0.49999741 -1.00000007 -0.4999947 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.203214396532514,0.40333420883101917,0.3968072519912473,77.95682369296256,0.10346721425949512,0.39090892808135647,0.253853112886799,0.06125323262132931,0.41264178985699385,0.11014890507443865,0.4153581382403315,0.7926017559292633,0.051544812804946445,0.199316919397301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.16644870e-07 9.99999985e-01 -1.91488687e-08] [ 1.00000030e+00 2.16644870e-07 4.25595073e-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=12.203214396532514,0.40333420883101917,0.3968072519912473,77.95682369296256,0.10346721425949512,0.39090892808135647,0.253853112886799,0.06125323262132931,0.41264178985699385,0.11014890507443865,0.4153581382403315,0.7926017559292633,0.051544812804946445,0.199316919397301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036835208584118486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2081,0.40324047,0.99582245,157.0726,0.14656991,0.79789185,0.0038053428,0.93881901,0.42209579,0.86013517,0.58474271,0.75809629,0.30135631,0.8007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.1558 1.2307 -0.0709077] (Cartesian), [-9.99999612e-01 -4.99999142e-01 -3.50001838e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.208104844791626,0.4032399325547776,0.3966847797247466,77.94506379249499,0.396570140003365,0.3909277833979068,0.2461948921311062,0.06117749279505591,0.4126475429024308,0.38986506980607344,0.41525378733539675,0.29260433694032595,0.9486439240078522,0.19929649980205322 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.79338863e-07 1.00000070e+00 9.80191827e-08] [ 1.00000001e+00 -4.79338863e-07 -3.86121474e-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=12.208104844791626,0.4032399325547776,0.3966847797247466,77.94506379249499,0.396570140003365,0.3909277833979068,0.2461948921311062,0.06117749279505591,0.4126475429024308,0.38986506980607344,0.41525378733539675,0.29260433694032595,0.9486439240078522,0.19929649980205322 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036827985961971803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.213,0.40314419,0.99571768,157.0787,0.14660844,0.79793952,0.0037557589,0.93888653,0.4221859,0.86011954,0.58483886,0.75810485,0.30116465,0.80071209 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.15947 1.2309 -0.071586] (Cartesian), [-9.99997119e-01 -5.00000355e-01 -6.07572582e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.213012012308202,0.40314640280845243,0.3965623807034751,77.93330792299004,0.396606819277994,0.3909482758569902,0.24624262338026978,0.06110739570771373,0.41265422265444607,0.3898788430527046,0.41515506723869144,0.29260850482649126,0.9488337279136064,0.1992818335216373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.48960420e-16 4.73208995e-17] [ 0.00000000e+00 -1.00000000e+00 3.34431117e-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=12.213012012308202,0.40314640280845243,0.3965623807034751,77.93330792299004,0.396606819277994,0.3909482758569902,0.24624262338026978,0.06110739570771373,0.41265422265444607,0.3898788430527046,0.41515506723869144,0.29260850482649126,0.9488337279136064,0.1992818335216373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036820695993652103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2179,0.40305617,0.99562118,157.0847,0.14664708,0.79798743,0.00370566,0.93895467,0.42227698,0.86010335,0.58493562,0.75811358,0.3009711,0.80072468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.65119 -1.23113 -2.4443 ] (Cartesian), [-0.49999378 -0.99999745 -0.49998548] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.21793619672003,0.40305365275286636,0.39644006385188646,77.92155548799445,0.1033510825945656,0.390971624910021,0.2537038229138361,0.0610598585095008,0.4126630275716956,0.11010151611296391,0.4150789035481921,0.792615480160449,0.050969267299789275,0.19928984652803106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.59569607e-17 -1.76721120e-17] [ 0.00000000e+00 -1.00000000e+00 1.00834637e-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=12.21793619672003,0.40305365275286636,0.39644006385188646,77.92155548799445,0.1033510825945656,0.390971624910021,0.2537038229138361,0.0610598585095008,0.4126630275716956,0.11010151611296391,0.4150789035481921,0.792615480160449,0.050969267299789275,0.19928984652803106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003681333583600209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2229,0.40296493,0.99551661,157.0907,0.14668585,0.79803559,0.0036550275,0.93902344,0.42236908,0.86008658,0.58503303,0.7581225,0.30077558,0.80073778 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.03254 -1.23135 -4.76892] (Cartesian), [ 2.60999604e-06 -5.00002266e-01 -1.00000184e+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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.222878053710275,0.40296172042775463,0.3963178227417536,77.90980560800273,0.3966834141057727,0.3909880212131509,0.24634253454478552,0.060974715251451705,0.41266412153533016,0.38991098681780323,0.4149651298669179,0.292615449185998,0.94922198303935,0.19926038089784992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.50749135e-17 -2.81075227e-17] [ 0.00000000e+00 -1.00000000e+00 -3.51947099e-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=12.222878053710275,0.40296172042775463,0.3963178227417536,77.90980560800273,0.3966834141057727,0.3909880212131509,0.24634253454478552,0.060974715251451705,0.41266412153533016,0.38991098681780323,0.4149651298669179,0.292615449185998,0.94922198303935,0.19926038089784992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003680590379842417 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2278,0.40286887,0.99541209,157.0967,0.14672484,0.79808404,0.0036038397,0.9390929,0.42246223,0.86006919,0.58513112,0.75813158,0.30057799,0.80075138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.65936 -1.23155 -2.44603] (Cartesian), [-0.4999976 -0.99999386 -0.50000031] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.227838602414138,0.4028706116865278,0.3961956203216419,77.89805547042948,0.1032770325314214,0.39101313167194074,0.2536057081500045,0.060906788320571614,0.41267316745838833,0.11007105761777351,0.41486856501738467,0.7926240717668598,0.050579862811843825,0.1992483111184591 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.68182851e-08 -9.99999802e-01 1.34064762e-08] [-9.99999749e-01 3.68182851e-08 2.39312240e-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=12.227838602414138,0.4028706116865278,0.3961956203216419,77.89805547042948,0.1032770325314214,0.39101313167194074,0.2536057081500045,0.060906788320571614,0.41267316745838833,0.11007105761777351,0.41486856501738467,0.7926240717668598,0.050579862811843825,0.1992483111184591 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00367983955997545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2328,0.40277778,0.9953077,157.1028,0.14676407,0.79813281,0.003552054,0.93916309,0.4225565,0.86005117,0.58522998,0.75814085,0.30037825,0.80076553 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.6635 -1.23177 -2.44687] (Cartesian), [-0.5000019 -0.9999959 -0.50000115] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.23281920250369,0.402780348328766,0.3960734479260556,77.8862998096076,0.10323893481970714,0.3910313865466346,0.2535550566969848,0.06083575669699193,0.41267457853996037,0.11005417718672036,0.41476887274403196,0.7926257837143171,0.0503812569628091,0.19923331685179502 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.07287958e-17 1.15093695e-17] [ 0.00000000e+00 1.00000000e+00 3.83624103e-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=12.23281920250369,0.402780348328766,0.3960734479260556,77.8862998096076,0.10323893481970714,0.3910313865466346,0.2535550566969848,0.06083575669699193,0.41267457853996037,0.11005417718672036,0.41476887274403196,0.7926257837143171,0.0503812569628091,0.19923331685179502 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036790808796274893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2378,0.40269493,0.99521156,157.1088,0.14680358,0.79818191,0.0034996507,0.93923405,0.42265192,0.86003251,0.58532961,0.75815032,0.30017627,0.80078025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.66758 -1.23203 -2.44763] (Cartesian), [-0.49999417 -1.00000029 -0.49998437] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.237820561315445,0.4026909603641654,0.39595128649259487,77.8745390107466,0.10319335675366847,0.3910549161510175,0.25349659246205586,0.06078157821265151,0.4126804605807872,0.11002944888554307,0.41468601948880823,0.7926327066965555,0.05017320816572963,0.1992353773126121 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.97460993e-17 6.91504181e-18] [0.00000000e+00 1.00000000e+00 6.91504181e-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=12.237820561315445,0.4026909603641654,0.39595128649259487,77.8745390107466,0.10319335675366847,0.3910549161510175,0.25349659246205586,0.06078157821265151,0.4126804605807872,0.11002944888554307,0.41468601948880823,0.7926327066965555,0.05017320816572963,0.1992353773126121 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036783140206963997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2428,0.40260398,0.99510733,157.1149,0.14684346,0.79823137,0.003446594,0.93930582,0.42274855,0.86001316,0.58543008,0.75815997,0.29997192,0.80079553 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.67169 -1.23225 -2.44847] (Cartesian), [-0.49999526 -0.99999534 -0.49998351] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.242843985546124,0.4026024694972651,0.39582910702740987,77.86276776586328,0.10315650303707302,0.3910791521940866,0.253446554591899,0.060710671793959836,0.41268623809679905,0.11001312133069552,0.4145864097170826,0.7926402684436074,0.04997188093818941,0.1992209563114593 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.09864621e-17 -1.69039941e-17] [ 0.00000000e+00 1.00000000e+00 5.73242081e-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=12.242843985546124,0.4026024694972651,0.39582910702740987,77.86276776586328,0.10315650303707302,0.3910791521940866,0.253446554591899,0.060710671793959836,0.41268623809679905,0.11001312133069552,0.4145864097170826,0.7926402684436074,0.04997188093818941,0.1992209563114593 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003677538607640742 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2479,0.40251798,0.99500323,157.1209,0.14688375,0.79828123,0.0033928362,0.93937845,0.42284642,0.85999313,0.58553145,0.75816979,0.29976511,0.80081139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55218 1.2325 -2.39856] (Cartesian), [-5.00002159e-01 2.05937827e-06 -4.99996625e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.24789140913306,0.40251486871445324,0.3957068599807818,77.85098002698523,0.10311836143043918,0.3910971657087561,0.2533949456523899,0.06062492676329101,0.4126849842018634,0.10999523715544375,0.41447192246593945,0.7926415501324695,0.049767224274546565,0.19919198610002553 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.05319681e-16 -1.80401851e-17] [ 0.00000000e+00 1.00000000e+00 -1.29190835e-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=12.24789140913306,0.40251486871445324,0.3957068599807818,77.85098002698523,0.10311836143043918,0.3910971657087561,0.2533949456523899,0.06062492676329101,0.4126849842018634,0.10999523715544375,0.41447192246593945,0.7926415501324695,0.049767224274546565,0.19919198610002553 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003676754239670068 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.253,0.4024239,0.99489921,157.1269,0.14692452,0.79833152,0.0033383323,0.93945199,0.42294558,0.85997238,0.58563378,0.75817975,0.2995557,0.80082781 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06316 -1.23273 -0.025639] (Cartesian), [-2.99568508e-06 -5.00001149e-01 -7.69092932e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.252964481217953,0.40242818119271484,0.3955845054277702,77.8391704254006,0.3969254463758992,0.39111839660194403,0.24666259096853385,0.06054724206124029,0.41268612390915593,0.3900285400709985,0.41436545097191324,0.29264598378801643,0.9504452185908896,0.19917142052384218 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.50540147e-16 -3.93284111e-17] [ 0.00000000e+00 -1.00000000e+00 -1.66959251e-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=12.252964481217953,0.40242818119271484,0.3955845054277702,77.8391704254006,0.3969254463758992,0.39111839660194403,0.24666259096853385,0.06054724206124029,0.41268612390915593,0.3900285400709985,0.41436545097191324,0.29264598378801643,0.9504452185908896,0.19917142052384218 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003675960561810073 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2581,0.40233805,0.99479528,157.133,0.14696584,0.79838227,0.0032830448,0.9395265,0.4230461,0.85995089,0.58573712,0.75818988,0.29934358,0.80084483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06443 -1.23298 -0.0258647] (Cartesian), [-2.80089534e-06 -5.00000814e-01 -9.69031230e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.258064020962012,0.40234245726419643,0.3954620338467919,77.82733843840803,0.3969668325643225,0.39114242058719007,0.24671794869206906,0.060472535786924464,0.412689211871202,0.3900500991459114,0.41426190915049554,0.29265314864998637,0.9506574093144876,0.19915419927591782 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.40415313e-17 1.86086605e-17] [ 0.00000000e+00 -1.00000000e+00 2.11712235e-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=12.258064020962012,0.40234245726419643,0.3954620338467919,77.82733843840803,0.3969668325643225,0.39114242058719007,0.24671794869206906,0.060472535786924464,0.412689211871202,0.3900500991459114,0.41426190915049554,0.29265314864998637,0.9506574093144876,0.19915419927591782 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003675157160561028 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2632,0.40226042,0.99469143,157.1391,0.14700776,0.7984335,0.0032269315,0.93960202,0.42314804,0.85992862,0.58584153,0.75820015,0.29912862,0.80086247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04859 -1.23325 -4.77352] (Cartesian), [ 6.06472275e-07 -5.00003073e-01 -9.99998011e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.263190835842238,0.40225776209365627,0.39533944423243444,77.81548166940728,0.3970059179023444,0.3911672850436565,0.2467712289443303,0.06039997224377558,0.4126922597923186,0.3900695373671703,0.41416045943519264,0.29266108710445415,0.9508695426756738,0.1991395159160647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.42092462e-17 -4.66515173e-19] [ 0.00000000e+00 -1.00000000e+00 8.28406018e-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=12.263190835842238,0.40225776209365627,0.39533944423243444,77.81548166940728,0.3970059179023444,0.3911672850436565,0.2467712289443303,0.06039997224377558,0.4126922597923186,0.3900695373671703,0.41416045943519264,0.29266108710445415,0.9508695426756738,0.1991395159160647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036743435928134624 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2683,0.40217471,0.99459583,157.1451,0.14705035,0.79848525,0.003169947,0.93967862,0.42325146,0.85990553,0.58594708,0.75821059,0.29891066,0.80088076 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.69265 -1.2335 -2.45274] (Cartesian), [-0.49999461 -0.99999342 -0.49997702] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.26834633441308,0.40217414682677793,0.3952167053804979,77.80359712009277,0.10295024272042463,0.3911993484601386,0.2531705407912905,0.06034435885354439,0.4127016055359438,0.10990611926733375,0.41407590013944384,0.7926761567892922,0.04891125597879603,0.1991422174448565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.28155823e-07 -1.00000056e+00 -5.70905133e-08] [-1.00000037e+00 1.28155823e-07 -2.02481480e-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=12.26834633441308,0.40217414682677793,0.3952167053804979,77.80359712009277,0.10295024272042463,0.3911993484601386,0.2531705407912905,0.06034435885354439,0.4127016055359438,0.10990611926733375,0.41407590013944384,0.7926761567892922,0.04891125597879603,0.1991422174448565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00367351939034298 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2735,0.40209394,0.99448405,157.1512,0.14709369,0.79853757,0.0031120366,0.93975636,0.42335642,0.85988156,0.58605383,0.75822117,0.29868956,0.80089971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.69698 -1.23378 -2.45374] (Cartesian), [-0.49999552 -0.99999907 -0.50000268] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.273531320303631,0.4020916894684917,0.3950938170015631,77.7916844003826,0.10290453858603621,0.39122149943410656,0.2531102607602815,0.060240960525390186,0.412700106856952,0.10987978674481028,0.41394349398389263,0.7926812455609595,0.048687783592830984,0.19909761126125458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.35417965e-07 1.00000019e+00 5.19164797e-08] [ 9.99999558e-01 -4.35417964e-07 -7.33465156e-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=12.273531320303631,0.4020916894684917,0.3950938170015631,77.7916844003826,0.10290453858603621,0.39122149943410656,0.2531102607602815,0.060240960525390186,0.412700106856952,0.10987978674481028,0.41394349398389263,0.7926812455609595,0.048687783592830984,0.19909761126125458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003672684063629901 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2787,0.40201324,0.99438866,157.1573,0.14713785,0.79859047,0.0030531488,0.93983531,0.42346302,0.8598567,0.58616183,0.75823191,0.29846514,0.80091935 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.7012 -1.23405 -2.4545 ] (Cartesian), [-0.49999295 -0.9999945 -0.49997654] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.278747244062787,0.4020104531658218,0.3949707542984545,77.77973808017123,0.10286137300265497,0.39125110914327577,0.2530523761331657,0.060188148540775366,0.4127050862002697,0.10985592489852858,0.4138616248495752,0.7926937175751185,0.04846437211287533,0.19910410541806978 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.12272876e-17 -1.57979737e-17] [ 0.00000000e+00 -1.00000000e+00 6.46705795e-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=12.278747244062787,0.4020104531658218,0.3949707542984545,77.77973808017123,0.10286137300265497,0.39125110914327577,0.2530523761331657,0.060188148540775366,0.4127050862002697,0.10985592489852858,0.4138616248495752,0.7926937175751185,0.04846437211287533,0.19910410541806978 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036718370293262275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.284,0.40192934,0.99427711,157.1634,0.14718295,0.79864402,0.002993218,0.93991555,0.42357134,0.85983087,0.5862712,0.75824279,0.29823723,0.80093972 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07089 -1.23433 -0.0270036] (Cartesian), [-2.96240719e-07 -5.00001025e-01 -1.83114543e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.283994908362345,0.4019305478044008,0.39484752089079644,77.76775826527874,0.39718258220422076,0.39127086860612814,0.24700641755499025,0.06008261505054069,0.41269920769090884,0.39016876989820426,0.41372696481531124,0.29269627066946846,0.9517624021775278,0.1990584505087325 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.44929203e-07 -1.00000012e+00 -2.20978936e-08] [-9.99999910e-01 1.44929203e-07 1.96550741e-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=12.283994908362345,0.4019305478044008,0.39484752089079644,77.76775826527874,0.39718258220422076,0.39127086860612814,0.24700641755499025,0.06008261505054069,0.41269920769090884,0.39016876989820426,0.41372696481531124,0.29269627066946846,0.9517624021775278,0.1990584505087325 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003670977725033426 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2893,0.40185365,0.99417379,157.1695,0.14722904,0.79869825,0.002932191,0.93999716,0.42368145,0.859804,0.58638201,0.75825381,0.29800563,0.80096083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07222 -1.23462 -0.0272325] (Cartesian), [-1.16347479e-06 -5.00002099e-01 -1.66908919e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.289275718953231,0.40185205969941656,0.3947240896427442,77.75574230586814,0.3972285753034328,0.39129727360639555,0.24706734123384685,0.06000117320606724,0.4126989251908577,0.3901955290195341,0.41361632422037253,0.2927053906585779,0.9519939004259661,0.1990374964042516 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.20880470e-17 9.15856083e-18] [ 0.00000000e+00 -1.00000000e+00 -2.15000685e-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=12.289275718953231,0.40185205969941656,0.3947240896427442,77.75574230586814,0.3972285753034328,0.39129727360639555,0.24706734123384685,0.06000117320606724,0.4126989251908577,0.3901955290195341,0.41361632422037253,0.2927053906585779,0.9519939004259661,0.1990374964042516 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003670105474060327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2946,0.40177802,0.99407057,157.1757,0.14727627,0.79875322,0.0028699851,0.94008023,0.42379348,0.85977605,0.58649435,0.75826498,0.29777011,0.80098274 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56728 1.23492 -2.40238] (Cartesian), [-5.00001534e-01 4.34188413e-07 -4.99996221e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.294591021062798,0.40177510129585464,0.3946004534150217,77.74368617491504,0.1027247118031801,0.3913264549599138,0.252870969381202,0.05992355276130934,0.41270032726264305,0.10977703656049194,0.4135094254793237,0.7927172100663138,0.04777109833924681,0.19902104096191198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.20707833e-07 -9.99999792e-01 4.43224308e-08] [-1.00000025e+00 -3.20707833e-07 -4.82020532e-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=12.294591021062798,0.40177510129585464,0.3946004534150217,77.74368617491504,0.1027247118031801,0.3913264549599138,0.252870969381202,0.05992355276130934,0.41270032726264305,0.10977703656049194,0.4135094254793237,0.7927172100663138,0.04777109833924681,0.19902104096191198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036692195477308997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2999,0.40170245,0.99396743,157.1818,0.14732474,0.79880898,0.0028065055,0.94016485,0.4239075,0.85974692,0.58660834,0.75827634,0.29753043,0.80100554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.71866 -1.23523 -2.45817] (Cartesian), [-0.49999376 -0.99999732 -0.49998925] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.299941311041701,0.4016998695993499,0.3944766122147128,77.73159038881018,0.1026734760666641,0.39136033749548194,0.2528047255254662,0.05984589153474906,0.41270529358846675,0.10974514223370853,0.41340240900732717,0.7927336578754676,0.047528653745968034,0.1990052053979816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.23652928e-07 1.00000036e+00 7.37782589e-08] [ 9.99999600e-01 -5.23652928e-07 -7.74032789e-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=12.299941311041701,0.4016998695993499,0.3944766122147128,77.73159038881018,0.1026734760666641,0.39136033749548194,0.2528047255254662,0.05984589153474906,0.41270529358846675,0.10974514223370853,0.41340240900732717,0.7927336578754676,0.047528653745968034,0.1990052053979816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003668319177397021 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3053,0.40162369,0.99386443,157.1879,0.1473746,0.79886559,0.0027417118,0.94025115,0.4240237,0.85971658,0.58672407,0.75828768,0.29728633,0.80102903 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.72309 -1.23552 -2.45908] (Cartesian), [-0.49999904 -0.99999251 -0.49998661] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.305330324012296,0.4016263223003678,0.3943525199439638,77.71944374684729,0.10262866107249424,0.3913897848526684,0.25274497774777555,0.05976223290315441,0.4127045941412111,0.10971984999128225,0.41328931509123956,0.7927455772786063,0.04728959271186982,0.19898435278654203 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.14700602e-16 6.28144945e-18] [ 0.00000000e+00 1.00000000e+00 -1.01692769e-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=12.305330324012296,0.4016263223003678,0.3943525199439638,77.71944374684729,0.10262866107249424,0.3913897848526684,0.25274497774777555,0.05976223290315441,0.4127045941412111,0.10971984999128225,0.41328931509123956,0.7927455772786063,0.04728959271186982,0.19898435278654203 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003667403515882801 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3108,0.40154986,0.99375345,157.1941,0.14742599,0.79892312,0.0026754611,0.94033924,0.42414215,0.85968489,0.58684169,0.7582992,0.29703751,0.80105351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07759 -1.23585 -0.0281727] (Cartesian), [-4.28642950e-06 -4.99999867e-01 -3.97282791e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.310757102984548,0.4015548072902874,0.3942282021011927,77.70725083594535,0.39742820147192304,0.39141404683533954,0.24732674873959595,0.05965678783682904,0.4126974619783259,0.39031731524151403,0.4131543418232919,0.29275223640331616,0.9529646997480483,0.19894251799223506 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.99194084e-16 1.70489657e-17] [0.00000000e+00 1.00000000e+00 2.21974511e-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=12.310757102984548,0.4015548072902874,0.3942282021011927,77.70725083594535,0.39742820147192304,0.39141404683533954,0.24732674873959595,0.05965678783682904,0.4126974619783259,0.39031731524151403,0.4131543418232919,0.29275223640331616,0.9529646997480483,0.19894251799223506 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003666471586810935 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3162,0.40148747,0.99365064,157.2003,0.14747909,0.79898164,0.0026076501,0.94042926,0.42426301,0.85965178,0.58696132,0.7583108,0.29678364,0.80107892 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.73207 -1.2362 -2.46098] (Cartesian), [-0.49999671 -0.99999824 -0.49999259] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.316223980203699,0.40148545815524034,0.3941036385267353,77.69500442163181,0.10252014091821737,0.39145014548125845,0.2526068829684165,0.05957815818973988,0.41270083300204186,0.10965100895857617,0.4130460945859309,0.7927706489744293,0.04678286901872962,0.19892849321730588 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.09667332e-07 9.99999734e-01 -7.35831766e-08] [ 1.00000061e+00 6.09667332e-07 1.02807264e-07] [ 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=12.316223980203699,0.40148545815524034,0.3941036385267353,77.69500442163181,0.10252014091821737,0.39145014548125845,0.2526068829684165,0.05957815818973988,0.41270083300204186,0.10965100895857617,0.4130460945859309,0.7927706489744293,0.04678286901872962,0.19892849321730588 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036655223189873474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3217,0.40142188,0.99354797,157.2065,0.1475341,0.79904125,0.002538158,0.94052136,0.42438648,0.8596171,0.58708315,0.75832248,0.29652435,0.80110533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.73657 -1.23655 -2.46188] (Cartesian), [-0.4999947 -0.9999976 -0.49998203] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.321732444972074,0.40141849939260427,0.39397882742714824,77.682700680144,0.1024644524957169,0.3914839657960465,0.2525367098400134,0.05949661287265928,0.4127005134288728,0.10961565547359971,0.4129348293927375,0.7927867045108441,0.04652290206002282,0.1989126452086578 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.70784026e-17 7.18007406e-18] [ 0.00000000e+00 1.00000000e+00 1.23339857e-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=12.321732444972074,0.40141849939260427,0.39397882742714824,77.682700680144,0.1024644524957169,0.3914839657960465,0.2525367098400134,0.05949661287265928,0.4127005134288728,0.10961565547359971,0.4129348293927375,0.7927867045108441,0.04652290206002282,0.1989126452086578 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036645544181055784 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3273,0.40135309,0.99343733,157.2127,0.14759131,0.79910209,0.0024668116,0.94061578,0.4245128,0.85958079,0.58720737,0.75833418,0.29625919,0.80113277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07397 -1.2369 -4.78153] (Cartesian), [-7.18863805e-07 -5.00000008e-01 -9.99999709e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.327284489715604,0.4013541701131446,0.39385378764728085,77.67032840230371,0.39759166416838676,0.39151332711554376,0.24753354395223656,0.05938450982938104,0.4126942038870791,0.3904195621945374,0.41279292164618986,0.2927982229838675,0.9537411632005195,0.19886752466807467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.89578219e-07 1.00000070e+00 1.17112642e-07] [ 9.99999706e-01 -6.89578219e-07 -8.26831169e-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=12.327284489715604,0.4013541701131446,0.39385378764728085,77.67032840230371,0.39759166416838676,0.39151332711554376,0.24753354395223656,0.05938450982938104,0.4126942038870791,0.3904195621945374,0.41279292164618986,0.2927982229838675,0.9537411632005195,0.19886752466807467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003663566483207614 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3329,0.40129248,0.99332679,157.2189,0.14765101,0.79916431,0.002393428,0.94071274,0.4246422,0.8595427,0.5873342,0.75834583,0.2959877,0.80116128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.0831 -1.23727 -0.0291333] (Cartesian), [-1.74323077e-06 -5.00000060e-01 -5.82533718e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.332881899388703,0.40129279585504635,0.3937285055991936,77.6578799860753,0.3976518551535241,0.3915475310734686,0.24760741344012038,0.05928143614815018,0.4126910915553126,0.3904581397421233,0.41265997864473736,0.2928145399629536,0.9540131404226294,0.19883289938217197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.22877452e-18 7.43964497e-18] [ 0.00000000e+00 -1.00000000e+00 -6.43814284e-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=12.332881899388703,0.40129279585504635,0.3937285055991936,77.6578799860753,0.3976518551535241,0.3915475310734686,0.24760741344012038,0.05928143614815018,0.4126910915553126,0.3904581397421233,0.41265997864473736,0.2928145399629536,0.9540131404226294,0.19883289938217197 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036625570869895604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3385,0.40123192,0.99322446,157.2251,0.14771337,0.79922791,0.0023178627,0.94081236,0.42477485,0.85950263,0.58746383,0.7583575,0.29570926,0.80119094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.75039 -1.23765 -2.46485] (Cartesian), [-0.49999919 -0.99999469 -0.4999921 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.338526172839595,0.4012346812381307,0.39360300820939514,77.64535578328076,0.10228888289394467,0.3915875117316354,0.25232011576477675,0.05919553661456467,0.4126920406164114,0.10950488095859515,0.41254407360032097,0.7928364969934953,0.04571151697462538,0.19881696312192476 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.01375418e-17 3.05892802e-17] [ 0.00000000e+00 1.00000000e+00 -4.91025118e-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=12.338526172839595,0.4012346812381307,0.39360300820939514,77.64535578328076,0.10228888289394467,0.3915875117316354,0.25232011576477675,0.05919553661456467,0.4126920406164114,0.10950488095859515,0.41254407360032097,0.7928364969934953,0.04571151697462538,0.19881696312192476 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003661524340233226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3442,0.40118436,0.99311418,157.2313,0.14777909,0.79929324,0.0022397889,0.94091509,0.42491123,0.85946034,0.58759665,0.75836895,0.29542328,0.80122176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.7551 -1.23808 -2.4659 ] (Cartesian), [-0.49999589 -1.00000203 -0.5000021 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.344214666348135,0.40118058385071015,0.39347746678982976,77.63272854026097,0.10221784161778769,0.3916228897006293,0.2522367219248833,0.05908281570817664,0.41268645109270796,0.10945727260051541,0.4124012572911848,0.7928538479831515,0.045420211018164486,0.19877614791091736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.49770440e-08 -9.99999691e-01 3.40391992e-08] [-9.99999828e-01 -9.49770439e-08 6.46136373e-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=12.344214666348135,0.40118058385071015,0.39347746678982976,77.63272854026097,0.10221784161778769,0.3916228897006293,0.2522367219248833,0.05908281570817664,0.41268645109270796,0.10945727260051541,0.4124012572911848,0.7928538479831515,0.045420211018164486,0.19877614791091736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036604663726302346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.35,0.40112551,0.99300405,157.2376,0.1478479,0.79936023,0.0021591858,0.941021,0.42505136,0.85941571,0.58773277,0.75838024,0.29512907,0.8012538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08738 -1.23848 -0.0298615] (Cartesian), [-3.53472399e-06 -5.00001283e-01 -4.24043164e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.349960981072108,0.4011301996364269,0.39335144324354354,77.62004188336952,0.39784902655897914,0.39165836316068003,0.24784194025004444,0.05897475515282902,0.4126790044538129,0.39058541962441584,0.4122629906705484,0.2928711432274993,0.9548720570326681,0.19874196349615048 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.08665413e-17 -3.01360192e-17] [ 0.00000000e+00 1.00000000e+00 5.37290042e-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=12.349960981072108,0.4011301996364269,0.39335144324354354,77.62004188336952,0.39784902655897914,0.39165836316068003,0.24784194025004444,0.05897475515282902,0.4126790044538129,0.39058541962441584,0.4122629906705484,0.2928711432274993,0.9548720570326681,0.19874196349615048 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036593806644652006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3558,0.40108289,0.99289403,157.2438,0.14792098,0.79942943,0.0020756135,0.94113077,0.42519605,0.85936838,0.58787293,0.75839136,0.29482593,0.80128732 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08883 -1.23893 -0.0301272] (Cartesian), [-1.56264121e-06 -5.00003112e-01 -7.47225641e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.355760996414382,0.4010845340913739,0.3932252470133959,77.60723605085943,0.3979202022501489,0.39169900200194485,0.2479236117655358,0.05886176072330396,0.41267454229899436,0.39063084422120153,0.4121195971447831,0.2928936245292668,0.9551732962337433,0.19870520699291339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.77242272e-17 1.48064761e-17] [ 0.00000000e+00 1.00000000e+00 -1.81212740e-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=12.355760996414382,0.4010845340913739,0.3932252470133959,77.60723605085943,0.3979202022501489,0.39169900200194485,0.2479236117655358,0.05886176072330396,0.41267454229899436,0.39063084422120153,0.4121195971447831,0.2928936245292668,0.9551732962337433,0.19870520699291339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036582646280843376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3616,0.40104841,0.99278411,157.2501,0.14799876,0.79950072,0.0019885516,0.94124451,0.42534544,0.85931788,0.58801718,0.75840185,0.29451247,0.80132208 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09026 -1.2394 -0.030362] (Cartesian), [ 1.58364870e-06 -5.00002332e-01 -3.43045457e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.361603774196142,0.40104514476026354,0.3930992764700999,77.59429857876006,0.3979968017738932,0.3917434171503731,0.24800949052102736,0.058752055377085055,0.4126713670722635,0.3906801616509202,0.4119793903118236,0.2929198596968825,0.9554855734706926,0.19867448804174836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.64557999e-16 6.10093082e-18] [0.00000000e+00 1.00000000e+00 2.25664971e-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=12.361603774196142,0.40104514476026354,0.3930992764700999,77.59429857876006,0.3979968017738932,0.3917434171503731,0.24800949052102736,0.058752055377085055,0.4126713670722635,0.3906801616509202,0.4119793903118236,0.2929198596968825,0.9554855734706926,0.19867448804174836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036571148337385825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3675,0.40101071,0.99267435,157.2563,0.14808188,0.79957456,0.0018977436,0.94136288,0.42550021,0.85926376,0.58816624,0.75841184,0.29418776,0.80135846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09173 -1.23988 -0.0306168] (Cartesian), [-3.75220430e-07 -5.00000249e-01 -2.84600922e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.367499026767232,0.4010124633608902,0.3929732825324849,77.58124437119837,0.3980819430016094,0.39178801174446276,0.24810231940862384,0.0586342718210453,0.412665716637447,0.39073630467115245,0.41183091643565417,0.2929463094692599,0.9558123075231645,0.1986386952913799 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.62626197e-16 -4.54271857e-17] [ 0.00000000e+00 -1.00000000e+00 -6.38334751e-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=12.367499026767232,0.4010124633608902,0.3929732825324849,77.58124437119837,0.3980819430016094,0.39178801174446276,0.24810231940862384,0.0586342718210453,0.412665716637447,0.39073630467115245,0.41183091643565417,0.2929463094692599,0.9558123075231645,0.1986386952913799 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036559272400141533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3735,0.40098598,0.99255667,157.2625,0.14817125,0.79965133,0.001802555,0.94148653,0.42566103,0.85920568,0.58832077,0.75842092,0.29385023,0.80139635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09326 -1.2404 -0.0309415] (Cartesian), [-2.79378681e-06 -5.00002935e-01 -1.59402698e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.373450500818583,0.4009874691128332,0.3928473411905723,77.56803286059807,0.3981711762983521,0.39183233709396004,0.24819737444709802,0.05849752965355126,0.4126568745324708,0.3907942528457617,0.41166328980193434,0.29297256289291496,0.956149698707472,0.1985877145005912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.93396008e-17 -1.17496170e-17] [ 0.00000000e+00 -1.00000000e+00 9.90216928e-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=12.373450500818583,0.4009874691128332,0.3928473411905723,77.56803286059807,0.3981711762983521,0.39183233709396004,0.24819737444709802,0.05849752965355126,0.4126568745324708,0.3907942528457617,0.41166328980193434,0.29297256289291496,0.956149698707472,0.1985877145005912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003654696977511499 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3795,0.40096934,0.99244719,157.2687,0.14826802,0.79973152,0.001702574,0.94161626,0.42582891,0.85914257,0.58848177,0.75842929,0.29349828,0.80143628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09475 -1.24095 -0.0311807] (Cartesian), [-3.22562309e-06 -5.00001903e-01 -1.02568483e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.379458338012997,0.40097175480792246,0.392721456139911,77.55467688266779,0.39826867989462134,0.3918821703891644,0.24829808750184698,0.05837348604383186,0.4126503003076274,0.3908580908385414,0.4115079691589154,0.2930044223727897,0.9565023769146103,0.19855346501549054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.89928708e-16 -4.87576971e-17] [ 0.00000000e+00 -1.00000000e+00 -1.58157167e-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=12.379458338012997,0.40097175480792246,0.392721456139911,77.55467688266779,0.39826867989462134,0.3918821703891644,0.24829808750184698,0.05837348604383186,0.4126503003076274,0.3908580908385414,0.4115079691589154,0.2930044223727897,0.9565023769146103,0.19855346501549054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003653417767386999 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3855,0.40096887,0.99233781,157.2749,0.14837384,0.7998156,0.0015966068,0.94175297,0.42600481,0.85907354,0.58865009,0.75843605,0.29312931,0.80147799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.78905 -1.24155 -2.4734 ] (Cartesian), [-0.49999872 -0.9999992 -0.49999798] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.385508472373832,0.40096821038271063,0.39259629226906334,77.54110934482142,0.10162592123651104,0.3919384183532486,0.2515963634503865,0.05824904714332568,0.41264631457275813,0.10907330101460941,0.4113519332200042,0.7930429821696166,0.04312907004304313,0.1985240273408584 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.04642502e-17 -3.65164063e-17] [ 0.00000000e+00 1.00000000e+00 1.63996062e-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=12.385508472373832,0.40096821038271063,0.39259629226906334,77.54110934482142,0.10162592123651104,0.3919384183532486,0.2515963634503865,0.05824904714332568,0.41264631457275813,0.10907330101460941,0.4113519332200042,0.7930429821696166,0.04312907004304313,0.1985240273408584 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003652081732596896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3916,0.40098131,0.99222054,157.2809,0.14849068,0.79990436,0.0014836385,0.941898,0.42619029,0.85899725,0.58882723,0.75844083,0.29274043,0.80152174 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09775 -1.2422 -0.0317123] (Cartesian), [ 6.11113933e-07 -5.00001684e-01 -5.74792262e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.391598537715772,0.40097951677129795,0.3924720838775166,77.52729495494326,0.3984895318350278,0.3919931033461397,0.2485152139793162,0.05809624938105573,0.4126364116687966,0.3910016015784141,0.4111670182793272,0.29308037231166706,0.9572584209046534,0.19847251071438454 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.17786150e-17 -2.97487214e-17] [ 0.00000000e+00 -1.00000000e+00 3.20114674e-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=12.391598537715772,0.40097951677129795,0.3924720838775166,77.52729495494326,0.3984895318350278,0.3919931033461397,0.2485152139793162,0.05809624938105573,0.4126364116687966,0.3910016015784141,0.4111670182793272,0.29308037231166706,0.9572584209046534,0.19847251071438454 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036506770561527597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3977,0.40100986,0.99211144,157.2869,0.14862159,0.79999891,0.0013620887,0.94205319,0.42638751,0.85891142,0.58901544,0.75844232,0.29232676,0.80156704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.79908 -1.2429 -2.47573] (Cartesian), [-0.49999794 -0.99999672 -0.4999828 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.397719339067677,0.40101021712418555,0.3923492262375327,77.51316563944245,0.10137901663198767,0.39205694636872046,0.2513626983768248,0.0579640085153057,0.412630595064146,0.1089120247594589,0.4110017587874244,0.7931273864475059,0.04232737318409315,0.19845015682278477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.04875461e-17 6.61252632e-19] [ 0.00000000e+00 1.00000000e+00 -1.93797229e-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=12.397719339067677,0.40101021712418555,0.3923492262375327,77.51316563944245,0.10137901663198767,0.39205694636872046,0.2513626983768248,0.0579640085153057,0.412630595064146,0.1089120247594589,0.4110017587874244,0.7931273864475059,0.04232737318409315,0.19845015682278477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036491857288851585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4039,0.40106741,0.99198639,157.2928,0.14877152,0.80010099,0.0012295314,0.94222142,0.42660001,0.85881232,0.58921839,0.75843784,0.29188035,0.80161234 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10083 -1.2437 -0.0322824] (Cartesian), [-1.89302905e-06 -5.00003594e-01 -5.22583666e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.403853844895048,0.401067534455495,0.3922283621337345,77.49859072010095,0.39877066668416883,0.39211768382078627,0.24876961831265354,0.05777805641117273,0.41261564308212306,0.3911868256960216,0.4107810853017906,0.29317175423165254,0.95811879874925,0.19838713898989013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.87787496e-17 -2.01033301e-17] [ 0.00000000e+00 1.00000000e+00 2.44950417e-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=12.403853844895048,0.401067534455495,0.3922283621337345,77.49859072010095,0.39877066668416883,0.39211768382078627,0.24876961831265354,0.05777805641117273,0.41261564308212306,0.3911868256960216,0.4107810853017906,0.29317175423165254,0.95811879874925,0.19838713898989013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003647583734033841 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.41,0.40116035,0.9918614,157.2984,0.14894656,0.80021264,0.0010823702,0.94240629,0.42683206,0.85869492,0.5894404,0.75842423,0.29139107,0.80165644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10235 -1.2446 -0.0326251] (Cartesian), [-2.70279433e-06 -5.00001703e-01 -4.62791585e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.409957291805101,0.40116253718776695,0.392110985449187,77.48343154860412,0.398947055761564,0.3921914452340862,0.24891812961072107,0.057589084583873795,0.41260613131451884,0.39130558320871284,0.41055497563737475,0.29323001153180783,0.958609430993758,0.19833892983249424 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.43457678e-16 2.09287703e-19] [ 0.00000000e+00 -1.00000000e+00 5.41644382e-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=12.409957291805101,0.40116253718776695,0.392110985449187,77.48343154860412,0.398947055761564,0.3921914452340862,0.24891812961072107,0.057589084583873795,0.41260613131451884,0.39130558320871284,0.41055497563737475,0.29323001153180783,0.958609430993758,0.19833892983249424 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036458366559312385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4159,0.40131605,0.99174446,157.3036,0.14915148,0.80033484,0.00091522061,0.94261131,0.42708721,0.85855204,0.58968508,0.75839548,0.29084313,0.80169624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81415 -1.24568 -2.47975] (Cartesian), [-0.4999919 -0.99999679 -0.49998068] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.415947586617351,0.4013122066611931,0.3919993726773112,77.46780161870916,0.10084607730543904,0.39228213024574043,0.25091277833400705,0.05740800701616644,0.41260353030620234,0.10854959546395052,0.4103342329239448,0.7933064122557114,0.04084069011933259,0.1983230810899166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.48629635e-17 9.18605947e-18] [ 0.00000000e+00 1.00000000e+00 -2.11753572e-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=12.415947586617351,0.4013122066611931,0.3919993726773112,77.46780161870916,0.10084607730543904,0.39228213024574043,0.25091277833400705,0.05740800701616644,0.41260353030620234,0.10854959546395052,0.4103342329239448,0.7933064122557114,0.04084069011933259,0.1983230810899166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003643871776846341 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4216,0.40155858,0.99161139,157.3082,0.149406,0.80047333,0.00071638846,0.94284681,0.42737857,0.85836575,0.58996562,0.75834036,0.29020502,0.80172693 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81896 -1.247 -2.48131] (Cartesian), [-0.49999731 -0.99999959 -0.4999868 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.42161275715933,0.4015563283029897,0.3918994930475124,77.45110030872927,0.10059285577616961,0.39237502395005164,0.2507152462343885,0.05716639677956881,0.4125886037518376,0.10836461005469668,0.4100475794675904,0.793388119589767,0.040203877997300685,0.19828626949097305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.17408032e-08 -1.00000034e+00 -2.70319877e-08] [-1.00000037e+00 -2.17408032e-08 -3.34086113e-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=12.42161275715933,0.4015563283029897,0.3918994930475124,77.45110030872927,0.10059285577616961,0.39237502395005164,0.2507152462343885,0.05716639677956881,0.4125886037518376,0.10836461005469668,0.4100475794675904,0.793388119589767,0.040203877997300685,0.19828626949097305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003641494358648718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4262,0.40202154,0.99146159,157.3107,0.14977065,0.80064388,0.0004536194,0.94313964,0.4277445,0.85807892,0.59032045,0.75823017,0.28939399,0.8017382 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.82297 -1.2489 -2.4832 ] (Cartesian), [-0.49999677 -1.00000131 -0.49999107] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.42620827254036,0.40201761793164364,0.3918300041015337,77.43071178818337,0.10022708349949516,0.39249672098554367,0.2504513498646917,0.056869288411140584,0.4125769117590625,0.10807665017624281,0.40968847757530424,0.7935089911856397,0.03939171798008895,0.19827072946820534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.70648086e-17 -4.41519363e-17] [ 0.00000000e+00 -1.00000000e+00 1.65791334e-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=12.42620827254036,0.40201761793164364,0.3918300041015337,77.43071178818337,0.10022708349949516,0.39249672098554367,0.2504513498646917,0.056869288411140584,0.4125769117590625,0.10807665017624281,0.40968847757530424,0.7935089911856397,0.03939171798008895,0.19827072946820534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036289202267510336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3781,0.41019219,0.99023275,157.2185,0.15392055,0.8020282,0.99845161,0.94514853,0.43094111,0.85419898,0.59308231,0.75498584,0.28377471,0.79964205 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.78999 -1.26935 -2.50221] (Cartesian), [-0.49999515 -0.99999517 -0.4999788 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.378138310708362,0.41019090889753274,0.3931841749954418,77.21293525414141,0.09607943557645748,0.39312517116013646,0.2484516038894969,0.054872678854025025,0.41214604452019143,0.10419896891922203,0.4069388917859582,0.7946610498569979,0.03377469807645772,0.2003791524469647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.17846815e-17 -1.55197312e-18] [ 0.00000000e+00 1.00000000e+00 7.14810853e-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=12.378138310708362,0.41019090889753274,0.3931841749954418,77.21293525414141,0.09607943557645748,0.39312517116013646,0.2484516038894969,0.054872678854025025,0.41214604452019143,0.10419896891922203,0.4069388917859582,0.7946610498569979,0.03377469807645772,0.2003791524469647 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 --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=12.457292996721447,0.38587825369662987,0.36541410096877697,79.68905425727908,0.9237687290186288,0.3744779457627099,0.7117597279167415,0.019998290783710626,0.40173232165205075,0.9201054874764383,0.35932474110629253,0.795766400829578,0.8983250722752725,0.21237046746202592 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0007475102671890277 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 1.3223604296869179e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.457292996721447,0.38587825369662987,0.36541410096877697,79.68905425727908,0.9237687290186288,0.3744779457627099,0.7117597279167415,0.019998290783710626,0.40173232165205075,0.9201054874764383,0.35932474110629253,0.795766400829578,0.8983250722752725,0.21237046746202592 --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 0.003753920082077832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4554,0.38587279,1.001389,158.9581,0.67384353,0.14445682,0.4617222,0.019990469,0.51106016,0.67010617,0.35929981,0.25800506,0.14819429,0.21225816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52114 1.20155 -2.23909] (Cartesian), [-5.00000507e-01 -5.46642112e-06 -5.00009180e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.455358059156675,0.38587792130491,0.36544580634695095,79.69348245626475,0.5761539896371588,0.374463364230295,0.788275323954054,0.019981289700334637,0.901757358765684,0.07989134822123051,0.3592906327590606,0.2957439157782815,0.10180322706601787,0.21224897562990908 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.33619674e-16 8.56322214e-18] [ 0.00000000e+00 -1.00000000e+00 -5.31456567e-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=12.455358059156675,0.38587792130491,0.36544580634695095,79.69348245626475,0.5761539896371588,0.374463364230295,0.788275323954054,0.019981289700334637,0.901757358765684,0.07989134822123051,0.3592906327590606,0.2957439157782815,0.10180322706601787,0.21224897562990908 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003753972124163063 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4551,0.38588209,1.001397,158.958,0.67385292,0.14445385,0.46171763,0.019989016,0.51105994,0.67010623,0.35929623,0.25798833,0.14817819,0.21224388 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1558 1.20155 -4.47788] (Cartesian), [-1.00000153 -0.49999687 -0.99998759] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.455120359924651,0.3858778631649922,0.3654497620521077,79.69401290741177,0.9238552519002945,0.3744656272233111,0.7117199634844387,0.02000142314218345,0.4017645033054307,0.92010855820723,0.35930863589292983,0.7957452489143664,0.8981805213770326,0.2122562849096037 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.54281268e-16 2.85154175e-17] [ 0.00000000e+00 1.00000000e+00 -8.99542144e-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=12.455120359924651,0.3858778631649922,0.3654497620521077,79.69401290741177,0.9238552519002945,0.3744656272233111,0.7117199634844387,0.02000142314218345,0.4017645033054307,0.92010855820723,0.35930863589292983,0.7957452489143664,0.8981805213770326,0.2122562849096037 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037540304503197505 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4549,0.38588026,1.001397,158.9578,0.67386325,0.14445061,0.46171253,0.019987478,0.51105983,0.67010628,0.35929235,0.25796973,0.14816027,0.21222805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11375e+00 -1.20152e+00 9.53397e-05] (Cartesian), [-1.09242266e-06 -5.00004032e-01 -5.53143739e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.454854331856954,0.385877796143692,0.36545416624375926,79.69461708140122,0.9238617789722032,0.37446057450530024,0.7117110588221376,0.019981946149408847,0.4017649175730722,0.9201048056130606,0.35928681662991613,0.7957391143086352,0.8981588003432608,0.21222252303281564 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.39343886e-17 -5.07540742e-18] [ 0.00000000e+00 1.00000000e+00 -1.75686892e-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=12.454854331856954,0.385877796143692,0.36545416624375926,79.69461708140122,0.9238617789722032,0.37446057450530024,0.7117110588221376,0.019981946149408847,0.4017649175730722,0.9201048056130606,0.35928681662991613,0.7957391143086352,0.8981588003432608,0.21222252303281564 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037540959879384913 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4546,0.38587349,1.0014051,158.9575,0.67387493,0.14444692,0.46170678,0.019985687,0.51105962,0.67010634,0.35928788,0.25794874,0.14814007,0.21221018 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52087 1.20148 -2.23897] (Cartesian), [-5.00001357e-01 -2.93222142e-06 -5.00003337e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.454555925242154,0.38587767940187084,0.36545910970772816,79.69529446469103,0.5761242848208465,0.37445908450418,0.788292435098426,0.01998235025325301,0.9017695896102969,0.0798928694720027,0.3592845471043713,0.2957364228967092,0.1018591469457523,0.2122068389167846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.06269513e-17 1.24745840e-17] [ 0.00000000e+00 -1.00000000e+00 -1.03035699e-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=12.454555925242154,0.38587767940187084,0.36545910970772816,79.69529446469103,0.5761242848208465,0.37445908450418,0.788292435098426,0.01998235025325301,0.9017695896102969,0.0798928694720027,0.3592845471043713,0.2957364228967092,0.1018591469457523,0.2122068389167846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003754169566065325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4542,0.38587786,1.0014132,158.9573,0.67388804,0.14444274,0.46170033,0.019983656,0.51105937,0.6701064,0.35928286,0.25792518,0.14811739,0.21219011 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.7478 -1.20145 -2.23855] (Cartesian), [-0.49999755 -0.99999712 -0.49998576] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.454221164266647,0.38587753266044167,0.3654646620720429,79.69605399243437,0.576112177999268,0.3744617479522028,0.7882998888775379,0.019997900862398055,0.9017791694758026,0.07989381334385963,0.35929710540426885,0.29573773669386294,0.10188282278350903,0.21220435130305093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.07884219e-17 1.82738340e-17] [0.00000000e+00 1.00000000e+00 1.07805332e-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=12.454221164266647,0.38587753266044167,0.3654646620720429,79.69605399243437,0.576112177999268,0.3744617479522028,0.7882998888775379,0.019997900862398055,0.9017791694758026,0.07989381334385963,0.35929710540426885,0.29573773669386294,0.10188282278350903,0.21220435130305093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003754252174401988 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4538,0.38588222,1.0014213,158.957,0.67390277,0.14443802,0.46169311,0.01998134,0.51105906,0.67010645,0.35927716,0.25789872,0.14809196,0.21216756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1546 1.20143 -4.47748] (Cartesian), [-0.99999739 -0.49999082 -0.99997892] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.453845040849622,0.38587736396075045,0.36547092649991175,79.69690872082779,0.923906052198433,0.3744625724752968,0.7116963907839406,0.020002417264588068,0.40178779365531647,0.920109736874527,0.3592982395118598,0.795737049492633,0.8980952436228543,0.21218863739945504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.53379518e-17 -1.89536449e-17] [ 0.00000000e+00 1.00000000e+00 -5.07585708e-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=12.453845040849622,0.38587736396075045,0.36547092649991175,79.69690872082779,0.923906052198433,0.3744625724752968,0.7116963907839406,0.020002417264588068,0.40178779365531647,0.920109736874527,0.3592982395118598,0.795737049492633,0.8980952436228543,0.21218863739945504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003754344957206279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4534,0.38587856,1.0014293,158.9566,0.67391936,0.14443268,0.461685,0.019978704,0.51105867,0.67010651,0.35927071,0.25786896,0.14806336,0.2121422 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74714 -1.20138 -2.23837] (Cartesian), [-0.49999538 -0.99999837 -0.49998373] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.45342310079644,0.3858771391897869,0.36547796306659874,79.6978651648733,0.5760791494113209,0.37445709618615686,0.788313510690986,0.01999497848605669,0.9017910814443568,0.07989199629517216,0.35928698503788037,0.295729884662173,0.10193514531835492,0.212158476172418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.02936351e-07 1.00000026e+00 -2.64632098e-09] [ 1.00000071e+00 3.02936351e-07 6.62905925e-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=12.45342310079644,0.3858771391897869,0.36547796306659874,79.6978651648733,0.5760791494113209,0.37445709618615686,0.788313510690986,0.01999497848605669,0.9017910814443568,0.07989199629517216,0.35928698503788037,0.295729884662173,0.10193514531835492,0.212158476172418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00375444913033383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.453,0.38587489,1.0014294,158.9563,0.67393808,0.14442661,0.46167592,0.019975685,0.51105819,0.67010653,0.35926339,0.25783559,0.14803128,0.21211377 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11328e+00 -1.20133e+00 1.80249e-04] (Cartesian), [-2.15041484e-06 -5.00003703e-01 -7.21326355e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.452950761253176,0.38587682342448126,0.36548583186811623,79.69892265358479,0.9239373049854418,0.37444800142274537,0.7116751466398508,0.019968471588903913,0.40179187093617896,0.9201057536625108,0.3592561754936425,0.7957188999564118,0.8980305034617431,0.21210655215316 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.84309463e-08 -9.99999801e-01 1.41793734e-08] [-9.99999829e-01 -1.84309464e-08 9.98551821e-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=12.452950761253176,0.38587682342448126,0.36548583186811623,79.69892265358479,0.9239373049854418,0.37444800142274537,0.7116751466398508,0.019968471588903913,0.40179187093617896,0.9201057536625108,0.3592561754936425,0.7957188999564118,0.8980305034617431,0.21210655215316 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00375456616234401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4524,0.38587742,1.0014455,158.9558,0.67395907,0.14441979,0.46166576,0.019972289,0.51105763,0.67010652,0.35925518,0.25779813,0.14799528,0.21208185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74633 -1.20128 -2.23818] (Cartesian), [-0.49999621 -0.99999871 -0.4999887 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.452418000752376,0.3858765387055166,0.36549480218454816,79.70011751486516,0.5760396836937256,0.3744500439697971,0.7883329901380443,0.019983591028933878,0.9018049885913362,0.07989222761083291,0.35926648375523396,0.29571882291081675,0.1020034657891013,0.21209314830935777 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.55934800e-16 -4.60626115e-17] [ 0.00000000e+00 -1.00000000e+00 -2.77101970e-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=12.452418000752376,0.3858765387055166,0.36549480218454816,79.70011751486516,0.5760396836937256,0.3744500439697971,0.7883329901380443,0.019983591028933878,0.9018049885913362,0.07989222761083291,0.35926648375523396,0.29571882291081675,0.1020034657891013,0.21209314830935777 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037546976597645295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4518,0.38587995,1.0014536,158.9554,0.67398276,0.14441204,0.46165437,0.019968397,0.51105692,0.67010646,0.35924584,0.25775606,0.14795483,0.21204601 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1529 1.20123 -4.47696] (Cartesian), [-1.00000379 -0.49999759 -0.99998858] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.45182081301863,0.38587612921158604,0.36550488166545325,79.70144084555534,0.9239858604381402,0.37444295934783334,0.7116574694606599,0.019979818312676922,0.4018103917528957,0.920109565121001,0.35925726359666554,0.7957093701407223,0.8979579342454764,0.2120574289360868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.99386549e-17 1.23377580e-17] [ 0.00000000e+00 -1.00000000e+00 1.17947125e-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=12.45182081301863,0.38587612921158604,0.36550488166545325,79.70144084555534,0.9239858604381402,0.37444295934783334,0.7116574694606599,0.019979818312676922,0.4018103917528957,0.920109565121001,0.35925726359666554,0.7957093701407223,0.8979579342454764,0.2120574289360868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037548453640338423 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4512,0.38587445,1.0014617,158.9548,0.67400945,0.14440325,0.46164164,0.019963948,0.51105606,0.67010636,0.35923522,0.25770886,0.14790947,0.21200579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51981 1.20115 -2.2386 ] (Cartesian), [-5.00003643e-01 -3.17634932e-06 -5.00008302e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.451150457596029,0.385875629442159,0.3655162385477765,79.70291541763822,0.5759907824941881,0.37443589416934175,0.7883585922246736,0.019955646159713902,0.9018174333969018,0.07989387546671203,0.3592269145986,0.29569965445448587,0.1020907675430815,0.2119974922893233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.82812479e-09 1.00000062e+00 3.97169130e-08] [ 1.00000063e+00 9.82812493e-09 4.19525762e-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=12.451150457596029,0.385875629442159,0.3655162385477765,79.70291541763822,0.5759907824941881,0.37443589416934175,0.7883585922246736,0.019955646159713902,0.9018174333969018,0.07989387546671203,0.3592269145986,0.29569965445448587,0.1020907675430815,0.2119974922893233 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037550113465299488 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4504,0.38587515,1.0014779,158.9542,0.67403958,0.14439326,0.46162739,0.019958853,0.51105499,0.67010616,0.35922316,0.25765584,0.14785849,0.21196063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74471 -1.20108 -2.23779] (Cartesian), [-0.49999821 -1.00000058 -0.49999447] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.450397770829536,0.3858750032963778,0.3655290588039605,79.70455052713712,0.5759592411367489,0.37443501373944277,0.7883714256717629,0.019964386982061377,0.9018324328657517,0.0798926608287187,0.3592286944403653,0.29569582189429444,0.1021403320614563,0.21196616243608757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.29674714e-07 9.99999561e-01 -6.32904407e-08] [ 1.00000035e+00 5.29674714e-07 5.71832308e-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=12.450397770829536,0.3858750032963778,0.3655290588039605,79.70455052713712,0.5759592411367489,0.37443501373944277,0.7883714256717629,0.019964386982061377,0.9018324328657517,0.0798926608287187,0.3592286944403653,0.29569582189429444,0.1021403320614563,0.21196616243608757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003755197886593198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4496,0.38587585,1.001486,158.9535,0.6740736,0.1443819,0.46161144,0.019953019,0.51105364,0.67010586,0.35920947,0.25759631,0.14780122,0.21190991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11243e+00 -1.20100e+00 3.19227e-04] (Cartesian), [-6.41685684e-07 -5.00004630e-01 -1.13319614e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.449551931062329,0.3858742629999114,0.36554356204712607,79.70636461122747,0.9240716051674043,0.37442624930199253,0.7116094481812903,0.01994168667499041,0.401841542887998,0.9201038636176845,0.35919813369799414,0.7956837643523209,0.8977992269595859,0.21189858171805986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.71747607e-17 -1.94842496e-17] [ 0.00000000e+00 -1.00000000e+00 -1.78272172e-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=12.449551931062329,0.3858742629999114,0.36554356204712607,79.70636461122747,0.9240716051674043,0.37442624930199253,0.7116094481812903,0.01994168667499041,0.401841542887998,0.9201038636176845,0.35919813369799414,0.7956837643523209,0.8977992269595859,0.21189858171805986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003755407566013258 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4486,0.38587472,1.0015022,158.9527,0.67411203,0.14436896,0.46159363,0.019946302,0.51105199,0.6701054,0.35919384,0.25752948,0.14773693,0.21185298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11216e+00 -1.20090e+00 3.72348e-04] (Cartesian), [ 6.65925570e-07 -5.00001043e-01 -8.81189602e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.448602038109433,0.3858733346530822,0.3655599590389694,79.70837294471167,0.9241111748408184,0.3744224681504489,0.7115927782843303,0.019937489637141148,0.4018579639100426,0.9201045477663785,0.35918502320695,0.7956763118773804,0.8977360785903448,0.2118441713466197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.27683828e-17 1.77925067e-18] [ 0.00000000e+00 1.00000000e+00 -1.65524668e-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=12.448602038109433,0.3858733346530822,0.3655599590389694,79.70837294471167,0.9241111748408184,0.3744224681504489,0.7115927782843303,0.019937489637141148,0.4018579639100426,0.9201045477663785,0.35918502320695,0.7956763118773804,0.8977360785903448,0.2118441713466197 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037556432608642338 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4475,0.38587668,1.0015264,158.9519,0.67415549,0.14435418,0.46157374,0.019938553,0.51104992,0.67010476,0.35917597,0.25745445,0.14766474,0.21178907 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1491 1.2008 -4.47579] (Cartesian), [-1.00000099 -0.49999657 -0.99998054] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.447535446049494,0.3858721758180804,0.3655785008231368,79.71059083367453,0.9241576962399852,0.3744168473020244,0.711575946694003,0.019958010053694242,0.40187516206397866,0.920106965679384,0.35919543147102684,0.7956666008066626,0.8976669510641794,0.2118085274663115 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.13900394e-16 -1.69226911e-18] [ 0.00000000e+00 1.00000000e+00 1.62014864e-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=12.447535446049494,0.3858721758180804,0.3655785008231368,79.71059083367453,0.9241576962399852,0.3744168473020244,0.711575946694003,0.019958010053694242,0.40187516206397866,0.920106965679384,0.35919543147102684,0.7956666008066626,0.8976669510641794,0.2118085274663115 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003755908298504495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4463,0.38587371,1.0015426,158.9508,0.67420469,0.14433728,0.46155154,0.01992959,0.51104733,0.67010385,0.35915554,0.25737019,0.14758366,0.2117173 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.148 1.20068 -4.47557] (Cartesian), [-0.99999571 -0.49999127 -0.99999893] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.446337139789087,0.38587073891947177,0.36559951245502914,79.71303392777746,0.9242069125903889,0.3744141948369277,0.7115537610170322,0.01993066390485243,0.40189830449352293,0.9201060724287561,0.3591566099216106,0.7956594005707456,0.8975858848365538,0.21171837742001598 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.39066530e-17 1.34433572e-17] [ 0.00000000e+00 -1.00000000e+00 1.95543879e-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=12.446337139789087,0.38587073891947177,0.36559951245502914,79.71303392777746,0.9242069125903889,0.3744141948369277,0.7115537610170322,0.01993066390485243,0.40189830449352293,0.9201060724287561,0.3591566099216106,0.7956594005707456,0.8975858848365538,0.21171837742001598 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037562063852333866 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.445,0.38586581,0.36562475,79.7157,0.075739552,0.62560129,0.71152679,0.9800808,0.59808799,0.92010261,0.64086791,0.70436114,0.3974926,0.78836328 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62909 -2.40105 -2.23737] (Cartesian), [-4.35397029e-06 -9.99996929e-01 -5.00006617e-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=12.444990625370373,0.3858689653040415,0.36562334835303595,79.71571809226074,0.0757432649570734,0.3743980644347056,0.2884769260373055,0.019912579269452113,0.40191136500456937,0.07990110173008033,0.3591254718568089,0.7956382199279726,0.10251111409218545,0.2116300992105391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.54690066e-07 -9.99999502e-01 5.56408493e-08] [-1.00000003e+00 -3.54690066e-07 -2.49673918e-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=12.444990625370373,0.3858689653040415,0.36562334835303595,79.71571809226074,0.0757432649570734,0.3743980644347056,0.2884769260373055,0.019912579269452113,0.40191136500456937,0.07990110173008033,0.3591254718568089,0.7956382199279726,0.10251111409218545,0.2116300992105391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037565417309117673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4435,0.38586411,0.36565275,79.7187,0.07567622,0.62561146,0.71149918,0.98009291,0.59806515,0.92010093,0.64089486,0.70437689,0.39739022,0.78845384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06502e-01 9.56753e-07 -2.23841e+00] (Cartesian), [-6.16270774e-07 -2.17750244e-07 -5.00008633e-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=12.443477961344865,0.38586674070044136,0.3656504046234854,79.71865009445939,0.07567641931485436,0.3743881234301438,0.28850102174227177,0.01989845379149724,0.4019344310238546,0.07989926626267985,0.3590965111109945,0.7956226915034073,0.10260997592895657,0.2115375261303969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.88654274e-07 1.00000011e+00 1.96248676e-08] [ 9.99999833e-01 -1.88654274e-07 -2.32405791e-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=12.443477961344865,0.38586674070044136,0.3656504046234854,79.71865009445939,0.07567641931485436,0.3743881234301438,0.28850102174227177,0.01989845379149724,0.4019344310238546,0.07989926626267985,0.3590965111109945,0.7956226915034073,0.10260997592895657,0.2115375261303969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037569191287196535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4418,0.38586057,0.3656786,79.7218,0.075604213,0.62562297,0.7114685,0.98010707,0.59803918,0.92009868,0.64092598,0.70439459,0.39727526,0.78855554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06399e-01 1.34657e-06 -2.23824e+00] (Cartesian), [-1.49834147e-06 -9.37368092e-07 -4.99993675e-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=12.441777259160748,0.3858639948118227,0.3656811951479768,79.72184375412427,0.07560449395296243,0.3743758094245433,0.2885317849460315,0.019899250944622082,0.4019596016976321,0.07990160286300171,0.35908034949726475,0.7956041954130337,0.10272501569014748,0.21145078804552053 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.10715629e-17 4.65366305e-18] [ 0.00000000e+00 1.00000000e+00 -3.08150893e-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=12.441777259160748,0.3858639948118227,0.3656811951479768,79.72184375412427,0.07560449395296243,0.3743758094245433,0.2885317849460315,0.019899250944622082,0.4019596016976321,0.07990160286300171,0.35908034949726475,0.7956041954130337,0.10272501569014748,0.21145078804552053 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003757344205955011 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4399,0.38586323,0.36571837,79.7253,0.075522093,0.62563602,0.71143435,0.98012381,0.59800973,0.92009568,0.64096209,0.70441444,0.39714594,0.78866993 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06299e-01 -1.83018e-06 -2.23819e+00] (Cartesian), [-7.16348212e-07 -1.47891474e-06 -5.00007864e-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=12.439864328690318,0.38586058447070626,0.36571631106298597,79.72527847536361,0.07552171173878053,0.37436287934422796,0.2885652655750348,0.019868329760636128,0.401989167616182,0.07990394139592494,0.3590300512019695,0.7955844626435582,0.10285368315364461,0.21132220416381364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.71418872e-08 9.99999827e-01 -7.58530129e-09] [ 9.99999742e-01 -5.71418873e-08 -2.05630178e-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=12.439864328690318,0.38586058447070626,0.36571631106298597,79.72527847536361,0.07552171173878053,0.37436287934422796,0.2885652655750348,0.019868329760636128,0.401989167616182,0.07990394139592494,0.3590300512019695,0.7955844626435582,0.10285368315364461,0.21132220416381364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037578246572166985 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4377,0.38585912,0.36575894,79.7287,0.075426575,0.62565095,0.71139688,0.98014465,0.59797588,0.92009114,0.64100556,0.70443635,0.39699933,0.78879994 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62502 2.3996 -2.23644] (Cartesian), [-1.00000371e+00 3.71897896e-06 -5.00007040e-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=12.437702340392589,0.38585618208377603,0.365757252876167,79.72874729598341,0.07543028984015099,0.37434905668798235,0.28860683424896366,0.019848309425711808,0.40202411942058824,0.07991257672857442,0.3589873967564676,0.7955636505756134,0.10300438580946548,0.21119301902906185 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.65112239e-07 9.99999654e-01 -5.24437444e-09] [ 9.99999262e-01 -2.65112239e-07 -6.54418542e-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=12.437702340392589,0.38585618208377603,0.365757252876167,79.72874729598341,0.07543028984015099,0.37434905668798235,0.28860683424896366,0.019848309425711808,0.40202411942058824,0.07991257672857442,0.3589873967564676,0.7955636505756134,0.10300438580946548,0.21119301902906185 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037583683555295812 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4353,0.38584513,0.36580541,79.7322,0.075315644,0.6256682,0.71135594,0.98017017,0.5979369,0.92008434,0.64105788,0.7044604,0.39683215,0.78894834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06064e-01 1.76612e-06 -2.23792e+00] (Cartesian), [-1.89479332e-06 -1.15862549e-06 -5.00003675e-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=12.435261600520612,0.3858499485316873,0.3658051117817566,79.7322415900944,0.07531601182225056,0.37433027704483623,0.28864443049487654,0.019826158785828163,0.40206157053667635,0.07991602545826629,0.35893844846052314,0.795538074127669,0.103168214780241,0.2110479813110957 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.33103570e-07 1.00000070e+00 1.06635827e-07] [ 9.99999320e-01 -9.33103570e-07 -1.05195818e-07] [ 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=12.435261600520612,0.3858499485316873,0.3658051117817566,79.7322415900944,0.07531601182225056,0.37433027704483623,0.28864443049487654,0.019826158785828163,0.40206157053667635,0.07991602545826629,0.35893844846052314,0.795538074127669,0.103168214780241,0.2110479813110957 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037589843328494745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4325,0.38584356,0.36586366,79.7356,0.075185363,0.62568824,0.71131152,0.98020194,0.59789174,0.92007442,0.64112145,0.70448659,0.39664092,0.78911846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62217 2.3985 -2.23596] (Cartesian), [-1.00000261e+00 3.00680919e-06 -5.00005283e-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=12.432500441101206,0.3858413750549568,0.3658615814087763,79.7355708471866,0.07518817057763816,0.37431195544660945,0.2886912824898368,0.019792772235707634,0.40210846164152025,0.07992838293510157,0.358873268820608,0.7955136091529702,0.10336189211595083,0.21087625955096612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.45406707e-07 1.00000066e+00 9.79504283e-08] [ 9.99999404e-01 -8.45406707e-07 -9.39415787e-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=12.432500441101206,0.3858413750549568,0.3658615814087763,79.7355708471866,0.07518817057763816,0.37431195544660945,0.2886912824898368,0.019792772235707634,0.40210846164152025,0.07992838293510157,0.358873268820608,0.7955136091529702,0.10336189211595083,0.21087625955096612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037596832982311457 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4294,0.38582715,0.36593078,79.7385,0.075030744,0.62571169,0.71126374,0.9802421,0.59783908,0.92006023,0.6411995,0.70451486,0.39642123,0.78931446 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05813e-01 8.00792e-07 -2.23767e+00] (Cartesian), [-9.41168270e-07 -6.07200209e-07 -5.00008007e-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=12.42937069717924,0.38582969163123626,0.3659287938964027,79.73846474388898,0.0750309108155034,0.3742875361178828,0.2887364285505781,0.019749892303456473,0.4021601496991254,0.07993993878093142,0.3587924961995741,0.7954843698159211,0.10357893654739218,0.21067753393608202 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.94580408e-16 2.91369218e-17] [ 0.00000000e+00 1.00000000e+00 -1.91819823e-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=12.42937069717924,0.38582969163123626,0.3659287938964027,79.73846474388898,0.0750309108155034,0.3742875361178828,0.2887364285505781,0.019749892303456473,0.4021601496991254,0.07993993878093142,0.3587924961995741,0.7954843698159211,0.10357893654739218,0.21067753393608202 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003760478444660381 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4258,0.38581822,0.36601265,79.7405,0.074844784,0.6257393,0.71121306,0.98029365,0.59777717,0.92004001,0.64129674,0.70454492,0.39616757,0.78954174 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24258e+01 1.93239e-06 3.71477e-03] (Cartesian), [-9.99998921e-01 -9.99998115e-01 -6.25378733e-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=12.42581390336095,0.38581379710998215,0.36600959144768674,79.74049050486195,0.9251556190331237,0.3742621781737301,0.7112134639982415,0.019700095134169038,0.40222431343985665,0.9200404099671946,0.35869700775618707,0.7954565579356054,0.8961679773766976,0.2104520082234278 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.68965337e-08 1.00000021e+00 1.19158101e-08] [ 1.00000025e+00 2.68965337e-08 1.80205229e-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=12.42581390336095,0.38581379710998215,0.36600959144768674,79.74049050486195,0.9251556190331237,0.3742621781737301,0.7112134639982415,0.019700095134169038,0.40222431343985665,0.9200404099671946,0.35869700775618707,0.7954565579356054,0.8961679773766976,0.2104520082234278 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037613864605259176 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4218,0.3857895,0.36610636,79.7409,0.074617024,0.62577213,0.71116062,0.98036117,0.59770366,0.92001126,0.64142017,0.70457612,0.3958725,0.7898077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05620e-01 5.57410e-07 -2.23738e+00] (Cartesian), [-1.81519876e-06 -1.58256727e-06 -4.99998816e-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=12.421758214592186,0.3857919602354318,0.3661079615234118,79.74091831755116,0.07461714079987036,0.37422617085262533,0.28883949595750597,0.019640012108006477,0.4022946402045142,0.07998886062146036,0.3585810162534764,0.7954221812379763,0.10412761640611787,0.21019348262083049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.81396743e-17 -4.22299837e-17] [ 0.00000000e+00 -1.00000000e+00 -5.96620323e-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=12.421758214592186,0.3857919602354318,0.3661079615234118,79.74091831755116,0.07461714079987036,0.37422617085262533,0.28883949595750597,0.019640012108006477,0.4022946402045142,0.07998886062146036,0.3585810162534764,0.7954221812379763,0.10412761640611787,0.21019348262083049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037624288939978336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4171,0.38575835,0.36622883,79.7385,0.074330924,0.62581162,0.71110875,0.98045199,0.59761496,0.9199701,0.64158085,0.70460711,0.39552598,0.7901228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32282e+01 -1.72005e-06 -4.47172e+00] (Cartesian), [-0.99999697 -0.99999769 -0.99999501] (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=12.41711215560815,0.38576156940599593,0.3662296947497806,79.73850666147696,0.9256687169395517,0.37419105401759545,0.711108392687906,0.019552992903063338,0.40238770831366377,0.919969738984777,0.3584241376784849,0.7953955627689981,0.8955256235451724,0.20988219054764912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.95625699e-17 2.47457009e-17] [ 0.00000000e+00 1.00000000e+00 -3.00987471e-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=12.41711215560815,0.38576156940599593,0.3662296947497806,79.73850666147696,0.9256687169395517,0.37419105401759545,0.711108392687906,0.019552992903063338,0.40238770831366377,0.919969738984777,0.3584241376784849,0.7953955627689981,0.8955256235451724,0.20988219054764912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003763633485635667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4118,0.38572165,0.36638521,79.7312,0.07396061,0.62586002,0.71106087,0.98057771,0.59750565,0.91990979,0.64179645,0.70463552,0.39511294,0.79050333 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05643e-01 -1.77690e-06 -2.23730e+00] (Cartesian), [-1.26645764e-06 -2.00877292e-06 -5.00009519e-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=12.411750447727623,0.3857194583097713,0.3663833155165283,79.7312158207769,0.07396023902099857,0.37413833742202973,0.28893876162093796,0.01941276791126967,0.4024927114235177,0.08008983589560113,0.3581940275907991,0.7953628445516585,0.10488669064430736,0.20948715506357973 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.40924546e-16 -4.24306083e-17] [ 0.00000000e+00 -1.00000000e+00 8.61164454e-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=12.411750447727623,0.3857194583097713,0.3663833155165283,79.7312158207769,0.07396023902099857,0.37413833742202973,0.28893876162093796,0.01941276791126967,0.4024927114235177,0.08008983589560113,0.3581940275907991,0.7953628445516585,0.10488669064430736,0.20948715506357973 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037650420030221512 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4055,0.38565959,0.36657934,79.715,0.073457167,0.62592141,0.71102426,0.98076017,0.59736562,0.91982005,0.64210077,0.70465587,0.39460509,0.790981 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.11672e-01 2.61371e-07 -4.47456e+00] (Cartesian), [-5.59193527e-07 -4.49931393e-07 -9.99989058e-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=12.405493678156796,0.38565917461787447,0.36658196653440744,79.71497575666913,0.926542888104668,0.3740780875319727,0.7110243110257579,0.01925077386307006,0.4026338724567946,0.9198201067916743,0.35791017360809985,0.7953436299489192,0.8946051436653368,0.20902994589397106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.05849604e-17 -4.30870522e-18] [ 0.00000000e+00 1.00000000e+00 -5.95515819e-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=12.405493678156796,0.38565917461787447,0.36658196653440744,79.71497575666913,0.926542888104668,0.3740780875319727,0.7110243110257579,0.01925077386307006,0.4026338724567946,0.9198201067916743,0.35791017360809985,0.7953436299489192,0.8946051436653368,0.20902994589397106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037666668513984293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.398,0.38557025,0.36685756,79.6806,0.072712285,0.62600292,0.71101772,0.98104746,0.5971746,0.91967743,0.64256576,0.70465571,0.39395425,0.79161356 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23980e+01 6.11796e-07 -5.37052e-03] (Cartesian), [-9.99997450e-01 -9.99997194e-01 -7.30177962e-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=12.39802841880215,0.3855680512705398,0.366854056426871,79.68060711789146,0.927287842973747,0.37399975519345485,0.7110178455030409,0.018945240438195787,0.40282808132726755,0.9196775582503925,0.3574269392978753,0.7953469709050422,0.893954374406756,0.2083791362501186 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.65697089e-07 -9.99999766e-01 3.94262680e-08] [-1.00000031e+00 -3.65697089e-07 -4.42617484e-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=12.39802841880215,0.3855680512705398,0.366854056426871,79.68060711789146,0.927287842973747,0.37399975519345485,0.7110178455030409,0.018945240438195787,0.40282808132726755,0.9196775582503925,0.3574269392978753,0.7953469709050422,0.893954374406756,0.2083791362501186 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037687432897124625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3886,0.38541078,1.0011462,158.8488,0.67860118,0.14229245,0.46110145,0.018415274,0.50972013,0.6694136,0.35659358,0.25284496,0.14303767,0.20744124 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1073 1.19367 -4.48781] (Cartesian), [-1.00000152 -0.50000413 -0.99999181] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.388609924141194,0.38541087203142427,0.3672783458457174,79.60008580286792,0.9285998709968983,0.3738743537396736,0.7111001416482448,0.018423460858508545,0.40312372204001123,0.9194122919657158,0.35660176714727365,0.7954008878976173,0.893036358501864,0.2074494314857125 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.58440481e-17 4.38158312e-18] [ 0.00000000e+00 1.00000000e+00 -1.11452969e-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=12.388609924141194,0.38541087203142427,0.3672783458457174,79.60008580286792,0.9285998709968983,0.3738743537396736,0.7111001416482448,0.018423460858508545,0.40312372204001123,0.9194122919657158,0.35660176714727365,0.7954008878976173,0.893036358501864,0.2074494314857125 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037375369027856553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3511,0.37616892,0.99054335,158.3851,0.69507846,0.13126305,0.4659837,0.008999919,0.49742311,0.66737988,0.33864113,0.24134284,0.12627852,0.19197536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.70734 -1.16152 -2.43797] (Cartesian), [-0.49999503 -0.99999773 -0.49998288] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.351135357373296,0.37616419869554624,0.3733603329838206,77.766388978375,0.554920189161126,0.627740483713991,0.2159823534648944,0.9910172016077476,0.09122164544290423,0.9173785345607298,0.6613759862552193,0.7006361326639832,0.8762771738945326,0.8080417605743724 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.46833779e-18 3.17339409e-17] [ 0.00000000e+00 1.00000000e+00 -6.38343860e-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=12.351135357373296,0.37616419869554624,0.3733603329838206,77.766388978375,0.554920189161126,0.627740483713991,0.2159823534648944,0.9910172016077476,0.09122164544290423,0.9173785345607298,0.6613759862552193,0.7006361326639832,0.8762771738945326,0.8080417605743724 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037368579313898347 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3352,0.37605389,0.99025553,158.3603,0.69549882,0.13085442,0.46590626,0.0085791529,0.49660576,0.66757159,0.33778147,0.24061455,0.12541037,0.19129685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1424 1.15967 -4.70377] (Cartesian), [-0.99999488 -0.49999384 -0.99999212] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.335237985342507,0.3760503300091599,0.37373580787702676,77.71242989267012,0.9454993383673149,0.6277303724190453,0.2840942639330974,0.9914287277191596,0.5911813510940216,0.08242893479498672,0.6622264105706475,0.2006879356261111,0.12459015475352167,0.808711035565236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.09592424e-17 -1.58013012e-17] [ 0.00000000e+00 -1.00000000e+00 1.72053909e-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=12.335237985342507,0.3760503300091599,0.37373580787702676,77.71242989267012,0.9454993383673149,0.6277303724190453,0.2840942639330974,0.9914287277191596,0.5911813510940216,0.08242893479498672,0.6622264105706475,0.2006879356261111,0.12459015475352167,0.808711035565236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037365504104265044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3173,0.37600773,0.98998969,158.3345,0.69591483,0.13045276,0.46577645,0.0081657934,0.49578575,0.66778712,0.33694931,0.23985762,0.12453615,0.19063321 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07872 -1.15785 -0.0619803] (Cartesian), [-6.68127364e-07 -5.00002575e-01 -6.20945624e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.31727095203746,0.37600718175493625,0.3741344315961101,77.66183825997487,0.9459138751335345,0.6277114136037225,0.284222597604654,0.9918279971834265,0.5911619426864185,0.08221192764931964,0.663044479875041,0.20077396700065697,0.12546289776512998,0.8093605773636632 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.16269183e-17 -7.58342773e-18] [ 0.00000000e+00 1.00000000e+00 2.81187443e-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=12.31727095203746,0.37600718175493625,0.3741344315961101,77.66183825997487,0.9459138751335345,0.6277114136037225,0.284222597604654,0.9918279971834265,0.5911619426864185,0.08221192764931964,0.663044479875041,0.20077396700065697,0.12546289776512998,0.8093605773636632 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003736637417221212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2971,0.37602362,0.98974555,158.3073,0.69632171,0.1300612,0.46559284,0.0077679551,0.49496284,0.66802705,0.33614069,0.23907511,0.12363703,0.18999181 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.22084 1.156 -0.190634] (Cartesian), [-9.99996532e-01 -4.99997835e-01 -1.05047044e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.297126572278513,0.3760237830069759,0.37455664569819913,77.6128362074039,0.9463210595792356,0.6277095716488597,0.28440650427377806,0.992231939840897,0.5911806670230975,0.08197229833709195,0.6638592017768308,0.20091951385783924,0.1263623153298641,0.8100080861465193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.29541112e-07 9.99999314e-01 -7.35249870e-08] [ 9.99999660e-01 2.29541112e-07 -8.89066952e-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=12.297126572278513,0.3760237830069759,0.37455664569819913,77.6128362074039,0.9463210595792356,0.6277095716488597,0.28440650427377806,0.992231939840897,0.5911806670230975,0.08197229833709195,0.6638592017768308,0.20091951385783924,0.1263623153298641,0.8100080861465193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037370697485212432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2748,0.37609574,0.98945808,158.2785,0.69673111,0.12971104,0.4653787,0.0074194907,0.49416435,0.6682775,0.33538112,0.23834319,0.12273382,0.18944908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.0999 1.15412 -4.711 ] (Cartesian), [-0.99999459 -0.50000184 -0.99999415] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.274807154223508,0.376099347674495,0.37500158247727333,77.55690979355204,0.9467274873363831,0.3722933377907893,0.7153750729777069,0.007425339695146249,0.4087850147208991,0.9182738709428298,0.3353869699397638,0.7988958972452964,0.8727301910938373,0.18945492479298642 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.71497670e-17 -3.15804908e-17] [ 0.00000000e+00 1.00000000e+00 3.04387203e-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=12.274807154223508,0.376099347674495,0.37500158247727333,77.55690979355204,0.9467274873363831,0.3722933377907893,0.7153750729777069,0.007425339695146249,0.4087850147208991,0.9182738709428298,0.3353869699397638,0.7988958972452964,0.8727301910938373,0.18945492479298642 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037384027405827644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2486,0.37627974,0.98914162,158.2473,0.69711216,0.12937362,0.46509655,0.0071279013,0.49336573,0.66855992,0.33464976,0.23778323,0.12175532,0.18911674 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06144 -1.15222 -0.06728] (Cartesian), [-4.26652257e-06 -4.99999292e-01 -1.31445086e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.248577286593338,0.3762825466640634,0.37548301590922034,77.49710478656854,0.9471146494519179,0.6277524979659088,0.284905934842974,0.992858954145218,0.5912822484478832,0.08144256422565743,0.6653370951392545,0.2013317363874143,0.1282471686392679,0.8108701119170072 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.83801792e-17 -2.53901829e-18] [ 0.00000000e+00 1.00000000e+00 7.93826309e-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=12.248577286593338,0.3762825466640634,0.37548301590922034,77.49710478656854,0.9471146494519179,0.6277524979659088,0.284905934842974,0.992858954145218,0.5912822484478832,0.08144256422565743,0.6653370951392545,0.2013317363874143,0.1282471686392679,0.8108701119170072 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037413689540206872 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2154,0.37668026,0.98871916,158.209,0.69744685,0.12911183,0.46472104,0.0070112457,0.49260603,0.66889426,0.33400414,0.23760331,0.12063973,0.18922985 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50216 1.15033 -2.32228] (Cartesian), [-5.00003070e-01 2.22616396e-06 -4.99998324e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.215379944797636,0.3766785220131165,0.37606725214614656,77.41628474516139,0.5525557992975062,0.6278989988036185,0.2147236855798006,0.992990430157122,0.09139768808568993,0.9188969107712329,0.6659975336386097,0.7016261156191119,0.8706423819496752,0.8107718265676949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.43538382e-16 1.46450983e-17] [0.00000000e+00 1.00000000e+00 5.79927829e-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=12.215379944797636,0.3766785220131165,0.37606725214614656,77.41628474516139,0.5525557992975062,0.6278989988036185,0.2147236855798006,0.992990430157122,0.09139768808568993,0.9188969107712329,0.6659975336386097,0.7016261156191119,0.8706423819496752,0.8107718265676949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038252328672248293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5059,0.40428823,0.95937736,156.3211,0.7008145,0.14805151,0.46634831,0.035548293,0.50332593,0.67177256,0.35192129,0.26502937,0.11482219,0.22331599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86847 -1.16293 -0.214772] (Cartesian), [ 8.67906381e-07 -5.00004755e-01 -7.29887815e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.50586622151242,0.40428661305147645,0.4039675928294453,72.51288298480088,0.9508116911192062,0.6374948437550376,0.28364887659319615,0.9644444080550381,0.5985934161452937,0.07822462908978275,0.6480714143517607,0.20828467762954705,0.13517499949754763,0.7766767123428269 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.64890892e-07 1.00000036e+00 1.12003486e-07] [ 9.99999545e-01 -5.64890892e-07 -1.23748961e-07] [ 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=11.50586622151242,0.40428661305147645,0.4039675928294453,72.51288298480088,0.9508116911192062,0.6374948437550376,0.28364887659319615,0.9644444080550381,0.5985934161452937,0.07822462908978275,0.6480714143517607,0.20828467762954705,0.13517499949754763,0.7766767123428269 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038266777459606193 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4881,0.40440978,0.95879214,156.3285,0.70134679,0.14779082,0.46620253,0.035274674,0.50272258,0.67201176,0.35127552,0.26491242,0.11480215,0.22319007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.92711 -1.16147 -4.7314 ] (Cartesian), [ 4.93259876e-07 -5.00002112e-01 -9.99996296e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.488104754163347,0.4044057648455319,0.4037818219843292,72.43184255390538,0.9513454832887278,0.3625153343155638,0.7162012236902049,0.035278377987634,0.4014462515697006,0.922010454655893,0.35127922571951564,0.7917215345086102,0.8648008441833617,0.22319377636511417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.06560388e-17 1.38601901e-17] [ 0.00000000e+00 1.00000000e+00 1.02392313e-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=11.488104754163347,0.4044057648455319,0.4037818219843292,72.43184255390538,0.9513454832887278,0.3625153343155638,0.7162012236902049,0.035278377987634,0.4014462515697006,0.922010454655893,0.35127922571951564,0.7917215345086102,0.8648008441833617,0.22319377636511417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038288958543137306 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4699,0.4044935,0.9582298,156.3425,0.70181742,0.14754424,0.46599003,0.035029601,0.50211122,0.67226692,0.35059447,0.26474952,0.1147473,0.22304715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39138 1.15988 -2.46944] (Cartesian), [-5.00006026e-01 5.53546119e-07 -5.00008125e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.469857952254479,0.404491404508357,0.4034888946922427,72.35619904055191,0.5481858718983899,0.6374826255214614,0.21599331638914276,0.964962273880827,0.09848051712748984,0.9222702115324363,0.6493974050283822,0.7082948923573462,0.8647505845892267,0.7769447242887246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.63420281e-16 -9.33418851e-18] [ 0.00000000e+00 -1.00000000e+00 2.94524415e-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=11.469857952254479,0.404491404508357,0.4034888946922427,72.35619904055191,0.5481858718983899,0.6374826255214614,0.21599331638914276,0.964962273880827,0.09848051712748984,0.9222702115324363,0.6493974050283822,0.7082948923573462,0.8647505845892267,0.7769447242887246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038319577715977726 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4513,0.40453049,0.95773406,156.3652,0.70219932,0.14730381,0.46568601,0.034806989,0.50147097,0.67256487,0.34984725,0.26449645,0.1146307,0.22284621 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.09584 -1.1581 -2.90018] (Cartesian), [-0.49999719 -1.0000014 -0.49999852] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.451303012867323,0.4045269748323817,0.4030588726752131,72.29125116748733,0.5477985708175576,0.6375038835571822,0.21568390122338882,0.9651944940448236,0.09837699052244298,0.9225627586741487,0.6501542307640706,0.7083504669287264,0.8646285969998989,0.7771552751416368 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.43696983e-18 3.31537141e-17] [ 0.00000000e+00 1.00000000e+00 4.02131729e-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=11.451303012867323,0.4045269748323817,0.4030588726752131,72.29125116748733,0.5477985708175576,0.6375038835571822,0.21568390122338882,0.9651944940448236,0.09837699052244298,0.9225627586741487,0.6501542307640706,0.7083504669287264,0.8646285969998989,0.7771552751416368 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003836012485039542 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4327,0.40448888,0.95733291,156.3998,0.70245218,0.14706754,0.46525424,0.034611521,0.50078002,0.67294487,0.34899757,0.26409982,0.11441248,0.22254489 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.08161 -1.1561 -2.89319] (Cartesian), [-0.49999783 -0.99999444 -0.4999901 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.432729683238994,0.40449056861851146,0.4024426338944662,72.24259499048432,0.5475495131761277,0.6375478502289844,0.2152559309516791,0.9653983755307534,0.09822141631758052,0.9229465678118789,0.6510123278311695,0.7084489420876636,0.864414172169635,0.7774650024550296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.28930519e-18 4.25131433e-18] [ 0.00000000e+00 -1.00000000e+00 1.81291021e-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=11.432729683238994,0.40449056861851146,0.4024426338944662,72.24259499048432,0.5475495131761277,0.6375478502289844,0.2152559309516791,0.9653983755307534,0.09822141631758052,0.9229465678118789,0.6510123278311695,0.7084489420876636,0.864414172169635,0.7774650024550296 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003841207134647031 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4148,0.40435224,0.95709955,156.4515,0.70257179,0.14684381,0.46466372,0.034479655,0.50002238,0.6734701,0.34800104,0.26346401,0.11402984,0.22205351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37677 1.1539 -2.44698] (Cartesian), [-5.00002275e-01 -1.20139269e-06 -5.00009535e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.414771996627007,0.40435236819705933,0.4015598786355049,72.22279710884283,0.5474287482875402,0.6376341078079264,0.21466425500292008,0.9655108098935063,0.0979769230541565,0.9234706402788685,0.6519894265918587,0.7085877632973989,0.8640303723240432,0.7779369566297465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.00399483e-17 2.42961474e-17] [0.00000000e+00 1.00000000e+00 2.46194166e-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=11.414771996627007,0.40435236819705933,0.4015598786355049,72.22279710884283,0.5474287482875402,0.6376341078079264,0.21466425500292008,0.9655108098935063,0.0979769230541565,0.9234706402788685,0.6519894265918587,0.7085877632973989,0.8640303723240432,0.7779369566297465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038480969488336116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3986,0.40403207,0.95720527,156.533,0.70249254,0.1466258,0.46376855,0.034436236,0.49909521,0.67432332,0.34669503,0.26232315,0.11325363,0.22113657 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.05396 -1.15135 -2.86319] (Cartesian), [-0.50000018 -0.999998 -0.49998546] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.398611206293413,0.40403343956431476,0.40021671447959645,72.25641487671031,0.5475085540606675,0.6378113530087257,0.2137696373070072,0.9655783017313664,0.097600732844074,0.9243244091784522,0.6533195088180146,0.7088143261016271,0.863254720397775,0.7788779723191515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.18064002e-07 -9.99999749e-01 1.61955392e-08] [-9.99999579e-01 1.18064002e-07 6.57128324e-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=11.398611206293413,0.40403343956431476,0.40021671447959645,72.25641487671031,0.5475085540606675,0.6378113530087257,0.2137696373070072,0.9655783017313664,0.097600732844074,0.9243244091784522,0.6533195088180146,0.7088143261016271,0.863254720397775,0.7788779723191515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038580366677138317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3896,0.40332409,0.95798799,156.6957,0.70187845,0.14634661,0.46201748,0.034507075,0.49755334,0.67619402,0.34443917,0.25961358,0.11130556,0.21885808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.51938 1.14843 -0.623891] (Cartesian), [-9.99997401e-01 -4.99998547e-01 -2.04374933e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.389618824773354,0.40332609873752606,0.3975881584045646,72.4077754415741,0.9518778811253958,0.6381624860602095,0.2879819477045837,0.9654908814541447,0.5968878616323468,0.07380541175558722,0.6555587833423164,0.20924653168502805,0.13869387101625477,0.7811398755165186 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.17252875e-17 1.68866253e-17] [ 0.00000000e+00 -1.00000000e+00 -2.58451408e-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=11.389618824773354,0.40332609873752606,0.3975881584045646,72.4077754415741,0.9518778811253958,0.6381624860602095,0.2879819477045837,0.9654908814541447,0.5968878616323468,0.07380541175558722,0.6555587833423164,0.20924653168502805,0.13869387101625477,0.7811398755165186 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003895710331681841 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5389,0.40389465,0.96392204,159.0255,0.67213778,0.16474617,0.44426354,0.058153971,0.49488256,0.70162438,0.33637421,0.22651015,0.084504066,0.18438468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.13257 -1.16513 -2.40125] (Cartesian), [-0.49999148 -0.99999805 -0.49996516] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.538946875613734,0.4038894385871342,0.35922208382708243,73.84398732143666,0.5778589345451429,0.6434130407406824,0.19426025195793378,0.9418808723131709,0.09149688522014521,0.9516210997098546,0.6636606334066155,0.707879760403167,0.8345007820472443,0.8156501640880855 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.15864657e-08 -9.99999777e-01 2.10916904e-08] [-9.99999761e-01 1.15864656e-08 2.50744864e-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=11.538946875613734,0.4038894385871342,0.35922208382708243,73.84398732143666,0.5778589345451429,0.6434130407406824,0.19426025195793378,0.9418808723131709,0.09149688522014521,0.9516210997098546,0.6636606334066155,0.707879760403167,0.8345007820472443,0.8156501640880855 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039013706473225757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5114,0.40340011,0.96562538,159.0884,0.67052727,0.16559801,0.44290044,0.058876757,0.49487029,0.70295087,0.33621135,0.22670809,0.082957397,0.18490171 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.35576 1.16093 -2.12604] (Cartesian), [-5.00001454e-01 -3.31213830e-08 -5.00001318e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.511383146854339,0.40340128951155874,0.35831298038879356,74.13063486398796,0.5794734379564366,0.6432780000221674,0.19290115145568346,0.9411219249459932,0.09134031762342976,0.9529515786451096,0.6637873277174007,0.7081928785826324,0.8329581070507719,0.8150969709206615 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.83288015e-17 -7.12218600e-18] [ 0.00000000e+00 -1.00000000e+00 2.39056734e-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=11.511383146854339,0.40340128951155874,0.35831298038879356,74.13063486398796,0.5794734379564366,0.6432780000221674,0.19290115145568346,0.9411219249459932,0.09134031762342976,0.9529515786451096,0.6637873277174007,0.7081928785826324,0.8329581070507719,0.8150969709206615 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003908927995659745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4777,0.40292916,0.96830375,159.1716,0.66858536,0.16734499,0.44097663,0.060268425,0.49555641,0.70482182,0.33673378,0.22730262,0.081168626,0.18604081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.338 1.15617 -2.10253] (Cartesian), [-5.00003032e-01 -2.38354411e-07 -5.00002426e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.477692834550302,0.4029254161860957,0.3571602917621876,74.57884920758792,0.5814160328603493,0.6429217953769524,0.19097802323106905,0.939729148691469,0.09117573482570718,0.9548232169097041,0.6632637907370156,0.7087365523558096,0.8311700226302701,0.8139567614517147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.58567851e-19 -8.47404520e-18] [ 0.00000000e+00 1.00000000e+00 -7.97223355e-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=11.477692834550302,0.4029254161860957,0.3571602917621876,74.57884920758792,0.5814160328603493,0.6429217953769524,0.19097802323106905,0.939729148691469,0.09117573482570718,0.9548232169097041,0.6632637907370156,0.7087365523558096,0.8311700226302701,0.8139567614517147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004046407754845373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1388,0.45836785,0.4041208,81.5671,0.070528202,0.62538737,0.68678827,0.89466263,0.58868839,0.95055453,0.58213072,0.71041394,0.33950474,0.78300219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04511e+01 -8.54089e-08 -1.96463e+00] (Cartesian), [-1.00000281 -1.00000285 -0.50001326] (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=10.138801942357777,0.4583669437666747,0.40411642030536427,81.56706522979209,0.07052818374709446,0.6253845371154465,0.6867882497683163,0.894649372596344,0.588685558904944,0.950554508625572,0.5821174632781188,0.21041110694042797,0.8395047176688794,0.7829889292685217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.56257342e-08 -1.00000058e+00 -3.35923811e-08] [-1.00000060e+00 -1.56257342e-08 -3.66534461e-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=10.138801942357777,0.4583669437666747,0.40411642030536427,81.56706522979209,0.07052818374709446,0.6253845371154465,0.6867882497683163,0.894649372596344,0.588685558904944,0.950554508625572,0.5821174632781188,0.21041110694042797,0.8395047176688794,0.7829889292685217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004054513689828335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0934,0.45948838,0.40474964,81.4134,0.069888855,0.62521614,0.6864309,0.89415997,0.58859772,0.95109148,0.581865,0.71016244,0.33874148,0.78384253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14014e-01 -1.29528e-07 -2.01838e+00] (Cartesian), [-1.48142248e-06 -1.53728018e-06 -5.00004728e-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=10.09336327168603,0.45948855023295876,0.4047489477459663,81.41341195904482,0.06988882701700128,0.6252146310596414,0.686430870950582,0.8941552458059863,0.5885962102906397,0.9510914486964267,0.5818602708522882,0.2101609334156136,0.8387414510570097,0.783837801880114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.33725253e-17 1.92777554e-18] [0.00000000e+00 1.00000000e+00 1.82919370e-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=10.09336327168603,0.45948855023295876,0.4047489477459663,81.41341195904482,0.06988882701700128,0.6252146310596414,0.686430870950582,0.8941552458059863,0.5885962102906397,0.9510914486964267,0.5818602708522882,0.2101609334156136,0.8387414510570097,0.783837801880114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004061812422418981 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0283,0.46207234,0.40641983,81.1563,0.068297328,0.625015,0.6865745,0.8936421,0.58884636,0.95133236,0.58118858,0.70943054,0.33806482,0.78501542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06625e+01 -3.49739e-07 -4.00689e+00] (Cartesian), [-0.99999159 -0.99999175 -0.99998262] (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=10.028330005231807,0.4620753868481623,0.4064229320526097,81.156297351035,0.9317025968883589,0.6250233300397872,0.31342542514580873,0.8936594811898932,0.5888546882050152,0.04866756542702814,0.5812059564451808,0.20943887303567754,0.16193510091032406,0.7850327999336426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.36415356e-17 8.85766751e-18] [0.00000000e+00 1.00000000e+00 1.91877361e-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=10.028330005231807,0.4620753868481623,0.4064229320526097,81.156297351035,0.9317025968883589,0.6250233300397872,0.31342542514580873,0.8936594811898932,0.5888546882050152,0.04866756542702814,0.5812059564451808,0.20943887303567754,0.16193510091032406,0.7850327999336426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004068949176627882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.951,0.46527987,0.40896392,80.9521,0.067082028,0.62486222,0.68672249,0.89329178,0.58907883,0.95188028,0.58129077,0.70846423,0.33701627,0.78670498 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05895e+01 3.93847e-07 -4.02286e+00] (Cartesian), [-0.99999598 -0.99999581 -0.99999843] (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=9.951034849381763,0.46527362473703465,0.408963008826688,80.95209260468756,0.9329180573583982,0.6248663237375498,0.313277597165553,0.8932933506404521,0.5890829299040503,0.04811980481478059,0.5812923416091134,0.2084683374446059,0.16298381062744402,0.7867065472630315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.40664351e-17 1.86253000e-17] [ 0.00000000e+00 -1.00000000e+00 4.87912809e-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=9.951034849381763,0.46527362473703465,0.408963008826688,80.95209260468756,0.9329180573583982,0.6248663237375498,0.313277597165553,0.8932933506404521,0.5890829299040503,0.04811980481478059,0.5812923416091134,0.2084683374446059,0.16298381062744402,0.7867065472630315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004071237116744072 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8991,0.46608278,0.40956249,81.172,0.067981303,0.62503412,0.68559688,0.89360636,0.58886015,0.95318392,0.58314009,0.7080813,0.33495396,0.78746763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05270e+01 2.78689e-07 -3.99116e+00] (Cartesian), [-0.99999138 -0.99999126 -0.99999188] (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=9.899143347129137,0.4660769711148484,0.40956319242820766,81.17204436803142,0.9320187575667875,0.6250428012879259,0.31440318220737146,0.8936144847887211,0.5888688242600095,0.046816141785659605,0.5831482107967068,0.20808998089990283,0.1650461028159673,0.7874757481630796 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.74393472e-17 1.58678984e-17] [0.00000000e+00 1.00000000e+00 1.51252528e-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=9.899143347129137,0.4660769711148484,0.40956319242820766,81.17204436803142,0.9320187575667875,0.6250428012879259,0.31440318220737146,0.8936144847887211,0.5888688242600095,0.046816141785659605,0.5831482107967068,0.20808998089990283,0.1650461028159673,0.7874757481630796 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004073942275207462 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8365,0.46738169,0.41048137,81.5711,0.071361889,0.62504292,0.68415866,0.89289705,0.58895125,0.95488495,0.58402285,0.70771934,0.33271533,0.78775445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.83637e+00 -4.56141e-08 4.66516e-02] (Cartesian), [-9.99992663e-01 -9.99992683e-01 -8.07699201e-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=9.83654791842184,0.467380802826318,0.41047622198582384,81.57114110857732,0.9286381011408286,0.6250502472176418,0.3158413334236981,0.8928889699619029,0.5889585734910245,0.045115044912351715,0.5840147693478577,0.20772667068089534,0.16728466027086653,0.7877463683391301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.62759804e-16 -2.67234192e-18] [ 0.00000000e+00 1.00000000e+00 -1.28048538e-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=9.83654791842184,0.467380802826318,0.41047622198582384,81.57114110857732,0.9286381011408286,0.6250502472176418,0.3158413334236981,0.8928889699619029,0.5889585734910245,0.045115044912351715,0.5840147693478577,0.20772667068089534,0.16728466027086653,0.7877463683391301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004123709238616871 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6602,0.48179127,0.39381172,87.9739,0.1396187,0.61232451,0.66698681,0.84497755,0.59828949,0.97010896,0.54759307,0.71792162,0.34327421,0.75571264 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.87964e-01 -1.04517e-06 -1.89284e+00] (Cartesian), [-1.36226080e-06 -1.81139474e-06 -5.00000426e-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=9.660164390944026,0.48178862357130814,0.39381267790800795,87.97385097857457,0.13961847438224328,0.6123229188085033,0.6669865838943603,0.8449771218629964,0.5982879044956941,0.9701087371149778,0.5475926467608601,0.21792003196199605,0.843273990411454,0.7557122118888011 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.39765119e-16 -4.54037798e-18] [ 0.00000000e+00 -1.00000000e+00 -6.41406431e-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=9.660164390944026,0.48178862357130814,0.39381267790800795,87.97385097857457,0.13961847438224328,0.6123229188085033,0.6669865838943603,0.8449771218629964,0.5982879044956941,0.9701087371149778,0.5475926467608601,0.21792003196199605,0.843273990411454,0.7557122118888011 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004138943354071643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.634,0.4763961,0.39244343,88.2836,0.15008493,0.61121323,0.66179891,0.84349361,0.59821338,0.9773699,0.55954445,0.71893746,0.33876656,0.7563083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63671e-01 -7.99705e-07 -3.76325e+00] (Cartesian), [-1.48693690e-06 -1.83542566e-06 -9.99982182e-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=9.633967331548853,0.4763935331072699,0.3924497608994687,88.28359650681492,0.8499148970821553,0.3887851083007363,0.6617987317798304,0.1565242028197691,0.4017849614072939,0.9773697287860159,0.4404733642101033,0.7810608809924213,0.8387663844083336,0.24370951275308084 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.33150801e-17 5.48278428e-18] [0.00000000e+00 1.00000000e+00 2.30067024e-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=9.633967331548853,0.4763935331072699,0.3924497608994687,88.28359650681492,0.8499148970821553,0.3887851083007363,0.6617987317798304,0.1565242028197691,0.4017849614072939,0.9773697287860159,0.4404733642101033,0.7810608809924213,0.8387663844083336,0.24370951275308084 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004155856802794112 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5003,0.48139532,0.39676642,88.5348,0.15663007,0.60964413,0.66049686,0.84140488,0.59923687,0.98152722,0.56499951,0.7180564,0.3364446,0.75616743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.47806e+00 -2.71159e-07 6.49380e-01] (Cartesian), [-9.99994389e-01 -9.99994507e-01 -2.07701483e-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=9.500332317429672,0.4813918440155315,0.3967627645514586,88.53477879334027,0.843369873773703,0.3903614253960235,0.6604968047466011,0.15859303972367544,0.40076867924402193,0.9815271625703943,0.4349984112309899,0.7819491537869132,0.8364445392078624,0.24383049554555392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.79570005e-16 -9.30341915e-18] [ 0.00000000e+00 -1.00000000e+00 1.50712490e-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=9.500332317429672,0.4813918440155315,0.3967627645514586,88.53477879334027,0.843369873773703,0.3903614253960235,0.6604968047466011,0.15859303972367544,0.40076867924402193,0.9815271625703943,0.4349984112309899,0.7819491537869132,0.8364445392078624,0.24383049554555392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041883770790120504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2299,0.49614839,0.40945189,89.0947,0.16440285,0.60628299,0.66095206,0.83817696,0.60207799,0.98458008,0.56651603,0.71533117,0.33434468,0.75567643 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.54029e+00 8.87993e-07 -3.09168e+00] (Cartesian), [-0.99999975 -0.99999936 -0.99999279] (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=9.229907513787557,0.49614272403358295,0.40945383111694245,89.09473958045268,0.8355973393877008,0.39371746236606686,0.6609522574334048,0.16183025176539756,0.3979224591836721,0.9845802742873935,0.43349118188157654,0.7846692785920757,0.83434487604348,0.2443307764081446 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.77748129e-17 9.77301544e-19] [0.00000000e+00 1.00000000e+00 2.05892005e-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=9.229907513787557,0.49614272403358295,0.40945383111694245,89.09473958045268,0.8355973393877008,0.39371746236606686,0.6609522574334048,0.16183025176539756,0.3979224591836721,0.9845802742873935,0.43349118188157654,0.7846692785920757,0.83434487604348,0.2443307764081446 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004211461035619163 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1032,0.50210915,0.41417304,89.5681,0.16951016,0.60432974,0.66045839,0.8358826,0.60334065,0.98510779,0.56438916,0.71491294,0.33425986,0.75471563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59180e-01 -6.63916e-07 -1.87842e+00] (Cartesian), [-1.30282590e-08 -3.03533731e-07 -5.00002603e-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=9.103196163307127,0.5021054227335662,0.4141716044182629,89.56806266432866,0.16951001334639715,0.39567010328978647,0.3395414631669301,0.16411480093222508,0.39665919585343423,0.014892059783428802,0.43560823768787005,0.7850868995130664,0.16573999241487683,0.2452817659807236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.30975811e-16 1.01729288e-18] [ 0.00000000e+00 -1.00000000e+00 -2.33915077e-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=9.103196163307127,0.5021054227335662,0.4141716044182629,89.56806266432866,0.16951001334639715,0.39567010328978647,0.3395414631669301,0.16411480093222508,0.39665919585343423,0.014892059783428802,0.43560823768787005,0.7850868995130664,0.16573999241487683,0.2452817659807236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004241517031194352 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9924,0.50749522,0.41658512,90.2986,0.17592871,0.60161405,0.65962442,0.83050849,0.60468593,0.98525473,0.55789272,0.71499719,0.33491084,0.75182416 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.25365e+00 -2.28970e-08 -2.98577e+00] (Cartesian), [-0.99999253 -0.99999254 -0.9999796 ] (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=8.992445306551108,0.5074925350773092,0.41658841387450396,90.29855610463373,0.8240712899382092,0.3983934168317407,0.6596244100843427,0.16951191150574596,0.39532153266982273,0.9852547253366708,0.44212768294746185,0.7850102713067779,0.834910836310281,0.24819623558337578 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.59160094e-16 -1.17456676e-19] [ 0.00000000e+00 1.00000000e+00 2.33639755e-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=8.992445306551108,0.5074925350773092,0.41658841387450396,90.29855610463373,0.8240712899382092,0.3983934168317407,0.6596244100843427,0.16951191150574596,0.39532153266982273,0.9852547253366708,0.44212768294746185,0.7850102713067779,0.834910836310281,0.24819623558337578 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 0.0037534959185297405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4573,0.38587816,1.0013566,158.9596,0.6737689,0.14447979,0.46175972,0.020001139,0.51106065,0.67010532,0.35932758,0.25814053,0.14832499,0.21237338 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52172 1.20175 -2.23929] (Cartesian), [-5.00000621e-01 -4.20676824e-07 -5.00002188e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.457293181381807,0.38587821602680905,0.3654141536872726,79.68903117060734,0.5762312024306605,0.37447812902846156,0.7882403783855156,0.01999895120591888,0.9017325467148309,0.0798947822760992,0.3593253940469494,0.2957666219186037,0.1016751128805353,0.21237119537823146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.84873816e-07 1.00000070e+00 7.11475112e-08] [ 1.00000013e+00 -3.84873816e-07 -1.64942077e-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=12.457293181381807,0.38587821602680905,0.3654141536872726,79.68903117060734,0.5762312024306605,0.37447812902846156,0.7882403783855156,0.01999895120591888,0.9017325467148309,0.0798947822760992,0.3593253940469494,0.2957666219186037,0.1016751128805353,0.21237119537823146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003753072541915869 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4592,0.3858755,1.0013243,158.9611,0.67369445,0.14450205,0.4617973,0.020011151,0.51106052,0.67010427,0.35935448,0.25827547,0.14845552,0.21248812 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1594 1.20192 -4.47909] (Cartesian), [-0.99999202 -0.49999865 -0.99999282] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.459229913585142,0.38587808170375554,0.36538272171870173,79.6846031513565,0.9236911311463848,0.37449556789440486,0.7117939844009411,0.020018326433043132,0.4017107012204546,0.9201009594480181,0.35936165949321097,0.7957920199030954,0.8984522099102537,0.21249529680829427 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.10106940e-16 -1.80121505e-17] [ 0.00000000e+00 -1.00000000e+00 -1.35650492e-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=12.459229913585142,0.38587808170375554,0.36538272171870173,79.6846031513565,0.9236911311463848,0.37449556789440486,0.7117939844009411,0.020018326433043132,0.4017107012204546,0.9201009594480181,0.35936165949321097,0.7957920199030954,0.8984522099102537,0.21249529680829427 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003752649791658932 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4612,0.38587776,1.001284,158.9625,0.67362088,0.14452325,0.46183514,0.020020163,0.5110595,0.67010276,0.35938016,0.25840988,0.14858589,0.21260225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.523 1.20212 -2.23981] (Cartesian), [-5.00003232e-01 -3.57533920e-06 -5.00013512e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.461169020530551,0.385877383929135,0.3653516820809535,79.68013007112881,0.5763789490817268,0.3744996851257347,0.7881646869741847,0.020006651138672726,0.9016759352669517,0.07989706761772859,0.35936665034030923,0.29580422269830686,0.10141393388858762,0.2125887424129136 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.11636961e-16 -4.21834438e-17] [ 0.00000000e+00 -1.00000000e+00 -1.27657957e-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=12.461169020530551,0.385877383929135,0.3653516820809535,79.68013007112881,0.5763789490817268,0.3744996851257347,0.7881646869741847,0.020006651138672726,0.9016759352669517,0.07989706761772859,0.35936665034030923,0.29580422269830686,0.10141393388858762,0.2125887424129136 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003752227734140537 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4631,0.3858751,1.0012597,158.964,0.67354791,0.14454354,0.46187317,0.020028316,0.51105772,0.67010088,0.35940478,0.25854377,0.14871612,0.21271584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1629 1.2023 -4.48019] (Cartesian), [-0.99999953 -0.50000134 -0.99998194] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.463109906371674,0.3858761933112696,0.3653209802805507,79.67564042736451,0.923547003446624,0.3745147833759437,0.7118722671009411,0.020046379590335617,0.4016525005784548,0.9200999758517833,0.3594228424575896,0.7958274894189299,0.8987152135107044,0.21273390245430468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.51442572e-07 -1.00000022e+00 -4.38709670e-08] [-9.99999550e-01 4.51442572e-07 5.90354396e-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=12.463109906371674,0.3858761933112696,0.3653209802805507,79.67564042736451,0.923547003446624,0.3745147833759437,0.7118722671009411,0.020046379590335617,0.4016525005784548,0.9200999758517833,0.3594228424575896,0.7958274894189299,0.8987152135107044,0.21273390245430468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037518030072291064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4651,0.38586935,1.0012194,158.9654,0.67347543,0.14456301,0.46191136,0.020035738,0.51105522,0.67009867,0.35942839,0.25867726,0.14884647,0.21282896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52424 1.20248 -2.24026] (Cartesian), [-5.00002567e-01 -5.23500627e-06 -5.00006166e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.465051930103403,0.38587449848445954,0.3652906409407228,79.67112188144284,0.576523232868607,0.37452337274889747,0.7880873094052786,0.020029571949508274,0.9016229226408778,0.0798999988575894,0.359422229016936,0.2958444050269029,0.10115220043851468,0.2128227927999362 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.09850961e-16 -5.31005459e-19] [ 0.00000000e+00 -1.00000000e+00 1.83383995e-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=12.465051930103403,0.38587449848445954,0.3652906409407228,79.67112188144284,0.576523232868607,0.37452337274889747,0.7880873094052786,0.020029571949508274,0.9016229226408778,0.0798999988575894,0.359422229016936,0.2958444050269029,0.10115220043851468,0.2128227927999362 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037513781391746133 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.467,0.38587471,1.0011871,158.9667,0.67340347,0.14458163,0.46194972,0.020042357,0.51105199,0.6700961,0.35945101,0.25881031,0.14897675,0.21294159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52482 1.20267 -2.2405 ] (Cartesian), [-5.00001273e-01 -6.67363505e-08 -5.00004775e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.466995541848549,0.38587231209023365,0.36526065405074054,79.66658689768654,0.5765971298703985,0.374538599864531,0.7880508787568463,0.020037582555520794,0.9016003149153615,0.07990450511900973,0.35944623366201434,0.29586805557177964,0.1010238488793442,0.21293681324371283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.81615025e-17 -1.56834016e-18] [ 0.00000000e+00 -1.00000000e+00 1.56390385e-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=12.466995541848549,0.38587231209023365,0.36526065405074054,79.66658689768654,0.5765971298703985,0.374538599864531,0.7880508787568463,0.020037582555520794,0.9016003149153615,0.07990450511900973,0.35944623366201434,0.29586805557177964,0.1010238488793442,0.21293681324371283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003750953492339567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4689,0.38587205,1.0011549,158.9681,0.67333199,0.14459939,0.46198827,0.020048177,0.51104805,0.67009317,0.35947263,0.25894292,0.14910697,0.21305374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.168 1.20285 -4.48201] (Cartesian), [-0.99999364 -0.49999215 -0.99999147] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.468941136908565,0.3858696329299019,0.3652310053983385,79.66203929697176,0.9233327337168159,0.3745583195246207,0.7119890151809674,0.02005670602666343,0.40158253107868336,0.9200939098874449,0.3594811570183216,0.7958962824283253,0.8991077096461759,0.21306227204868167 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.02449575e-17 -1.17231805e-19] [ 0.00000000e+00 1.00000000e+00 -3.44870018e-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=12.468941136908565,0.3858696329299019,0.3652310053983385,79.66203929697176,0.9233327337168159,0.3745583195246207,0.7119890151809674,0.02005670602666343,0.40158253107868336,0.9200939098874449,0.3594811570183216,0.7958962824283253,0.8991077096461759,0.21306227204868167 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037505290200928795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4709,0.3858663,1.0011226,158.9694,0.67326096,0.14461632,0.462027,0.02005321,0.51104341,0.67008988,0.35949328,0.25907511,0.14923714,0.21316545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.93437 -1.20302 -4.48127] (Cartesian), [ 3.39239876e-07 -4.99997809e-01 -1.00000089e+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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.47088890883686,0.3858664652021702,0.3652016853047546,79.65748132028385,0.9232618865363115,0.3745643741575786,0.7120279295621412,0.02005231682241604,0.40155140057513505,0.9200908100690547,0.359492385452723,0.7959109218561784,0.8992380619957921,0.21316455848110794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.19309350e-17 -2.29487821e-20] [ 0.00000000e+00 1.00000000e+00 -2.29487821e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [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=12.47088890883686,0.3858664652021702,0.3652016853047546,79.65748132028385,0.9232618865363115,0.3745643741575786,0.7120279295621412,0.02005231682241604,0.40155140057513505,0.9200908100690547,0.359492385452723,0.7959109218561784,0.8992380619957921,0.21316455848110794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037501047194889114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4728,0.38586364,1.0010904,158.9708,0.67319035,0.14463242,0.46206591,0.020057468,0.51103809,0.67008624,0.35951298,0.25920688,0.14936726,0.21327672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1715 1.2032 -4.48316] (Cartesian), [-0.99999605 -0.49999653 -0.99997648] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.472838700774656,0.3858628143168155,0.3651726997462091,79.65291550321291,0.9231901055516396,0.374578665508571,0.7120656679411286,0.020080986416613156,0.4015288177651848,0.920086002503722,0.35953649842624147,0.7959338739441033,0.8993670168677631,0.21330023730072778 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.19502924e-16 -5.16949185e-17] [ 0.00000000e+00 -1.00000000e+00 -1.33968729e-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=12.472838700774656,0.3858628143168155,0.3651726997462091,79.65291550321291,0.9231901055516396,0.374578665508571,0.7120656679411286,0.020080986416613156,0.4015288177651848,0.920086002503722,0.35953649842624147,0.7959338739441033,0.8993670168677631,0.21330023730072778 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037496805331232877 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4748,0.38585789,1.0010501,158.9721,0.67312008,0.14464775,0.46210499,0.020060986,0.51103211,0.67008226,0.35953177,0.25933829,0.14949736,0.21338759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52732 1.20338 -2.2415 ] (Cartesian), [-5.00001951e-01 -5.31683738e-07 -5.00001659e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.474790624888707,0.3858586873657398,0.3651440426697824,79.64834654314036,0.576880633677636,0.3745855190988283,0.78789572366952,0.020059327196816357,0.9014991002313348,0.07991844852249146,0.35953010944618113,0.2959494577542885,0.10050334758696619,0.21338592800846135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.41566614e-16 1.11326671e-17] [ 0.00000000e+00 -1.00000000e+00 -4.41376582e-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=12.474790624888707,0.3858586873657398,0.3651440426697824,79.64834654314036,0.576880633677636,0.3745855190988283,0.78789572366952,0.020059327196816357,0.9014991002313348,0.07991844852249146,0.35953010944618113,0.2959494577542885,0.10050334758696619,0.21338592800846135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037492564824641392 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4767,0.38585523,1.0010179,158.9733,0.67305019,0.14466226,0.46214424,0.020063744,0.51102547,0.67007792,0.35954963,0.25946931,0.14962745,0.21349805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.35750e+00 1.20355e+00 -3.00807e-03] (Cartesian), [-9.99995093e-01 -4.99995388e-01 -1.59234627e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.476744748884917,0.3858540773690943,0.36511571492338535,79.64377120788834,0.9230500465675731,0.37460327901360957,0.7121440925353563,0.020062152003577527,0.4014805922164135,0.9200777733607415,0.35954804039321164,0.7959760189169567,0.8996272990335974,0.21349645335539646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.62285736e-08 -1.00000035e+00 -2.39818213e-08] [-1.00000033e+00 1.62285735e-08 -2.02732505e-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=12.476744748884917,0.3858540773690943,0.36511571492338535,79.64377120788834,0.9230500465675731,0.37460327901360957,0.7121440925353563,0.020062152003577527,0.4014805922164135,0.9200777733607415,0.35954804039321164,0.7959760189169567,0.8996272990335974,0.21349645335539646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003748832477942967 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4787,0.38584949,1.0009857,158.9746,0.67298066,0.14467598,0.46218368,0.020065741,0.51101816,0.67007322,0.35956658,0.25959997,0.14975755,0.21360812 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1768 1.20373 -4.48512] (Cartesian), [-1.00000251 -0.49999985 -0.99999641] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.478701502049832,0.38584898390109523,0.36508770892528125,79.63918977588555,0.9229819971927269,0.3746090558080044,0.7121850188971017,0.020069328710620837,0.40145039878056066,0.9200745496768639,0.35957016678474774,0.7959906671849211,0.8997588885248226,0.2136117108909552 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.36004278e-07 1.00000048e+00 6.65305355e-08] [ 9.99999683e-01 -5.36004278e-07 -5.60023411e-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=12.478701502049832,0.38584898390109523,0.36508770892528125,79.63918977588555,0.9229819971927269,0.3746090558080044,0.7121850188971017,0.020069328710620837,0.40145039878056066,0.9200745496768639,0.35957016678474774,0.7959906671849211,0.8997588885248226,0.2136117108909552 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037484084581828315 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4807,0.38584374,1.0009455,158.9759,0.67291139,0.14468901,0.46222329,0.020067086,0.51101028,0.67006818,0.3595827,0.2597304,0.14988767,0.21371793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52924 1.2039 -2.24232] (Cartesian), [-5.00004868e-01 -2.87060273e-06 -5.00008375e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.480661324320245,0.38584339687238567,0.3650600062344454,79.63460368027431,0.5770896095548879,0.37461805611206467,0.787777710300749,0.020058710263587187,0.9014237104233678,0.07993281591950485,0.35957432148260793,0.2960086030892095,0.10011332452074165,0.21370955275220016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.01744714e-16 -3.14947193e-17] [ 0.00000000e+00 -1.00000000e+00 8.46694411e-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=12.480661324320245,0.38584339687238567,0.3650600062344454,79.63460368027431,0.5770896095548879,0.37461805611206467,0.787777710300749,0.020058710263587187,0.9014237104233678,0.07993281591950485,0.35957432148260793,0.2960086030892095,0.10011332452074165,0.21370955275220016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003747984128053954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4826,0.38584109,1.0009213,158.9771,0.67284235,0.14470162,0.46226303,0.020068002,0.51100199,0.67006282,0.35959822,0.25986093,0.15001773,0.21382772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1802 1.20408 -4.48633] (Cartesian), [-0.9999972 -0.49999122 -0.99998094] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.482627026661929,0.3858372438420753,0.3650325546084303,79.62998335181277,0.9228453349423514,0.37463940488751324,0.7122660202769681,0.020087063317724585,0.40140955892752084,0.9200658074861869,0.3596172820287007,0.7960389909774703,0.9000207183331503,0.21384678422803738 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.43027072e-17 5.81398163e-18] [ 0.00000000e+00 1.00000000e+00 1.52620007e-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=12.482627026661929,0.3858372438420753,0.3650325546084303,79.62998335181277,0.9228453349423514,0.37463940488751324,0.7122660202769681,0.020087063317724585,0.40140955892752084,0.9200658074861869,0.3596172820287007,0.7960389909774703,0.9000207183331503,0.21384678422803738 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003747559354310676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4846,0.38582734,1.0008811,158.9783,0.67277347,0.14471388,0.46230291,0.02006855,0.51099336,0.67005715,0.35961313,0.25999166,0.15014775,0.21393761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.77276 -1.20422 -2.24568] (Cartesian), [-0.50000364 -0.99999751 -0.50000466] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4846003848107,0.38583045400755805,0.36500530592423336,79.62532973599711,0.577229590735403,0.374644751154946,0.7877001514282582,0.020063894288167017,0.9013796561925298,0.07994590986355099,0.35960846993195617,0.29605347449891006,0.09985531279899214,0.2139329546951405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.14402796e-16 1.11480451e-17] [ 0.00000000e+00 -1.00000000e+00 -1.99551632e-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=12.4846003848107,0.38583045400755805,0.36500530592423336,79.62532973599711,0.577229590735403,0.374644751154946,0.7877001514282582,0.020063894288167017,0.9013796561925298,0.07994590986355099,0.35960846993195617,0.29605347449891006,0.09985531279899214,0.2139329546951405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037471341408963927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4866,0.3858216,1.0008489,158.9795,0.67270481,0.14472579,0.46234294,0.020068745,0.51098439,0.67005116,0.35962753,0.26012261,0.15027773,0.21404759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.5311 1.2044 -2.2431] (Cartesian), [-5.00000538e-01 -1.71634570e-06 -4.99999523e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.486581124888612,0.3858230930548607,0.364978234815344,79.62063013486043,0.5772946032849273,0.3746559131420968,0.7876564685723033,0.020069221914696955,0.9013557372402028,0.07994824695928915,0.35962800504961256,0.29607388855307826,0.09972167983171061,0.2140480684201569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.69244287e-07 1.00000001e+00 -1.01673121e-08] [ 1.00000027e+00 1.69244287e-07 2.85802570e-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=12.486581124888612,0.3858230930548607,0.364978234815344,79.62063013486043,0.5772946032849273,0.3746559131420968,0.7876564685723033,0.020069221914696955,0.9013557372402028,0.07994824695928915,0.35962800504961256,0.29607388855307826,0.09972167983171061,0.2140480684201569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037467084568370613 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4886,0.38581586,1.0008087,158.9807,0.6726363,0.14473736,0.46238311,0.020068585,0.51097509,0.67004486,0.35964136,0.26025378,0.15040769,0.21415768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12218e+00 -1.20457e+00 -1.68312e-03] (Cartesian), [-2.24456069e-06 -5.00002374e-01 -1.13850115e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.48856904871881,0.38581511909786875,0.36495139112948494,79.61589943864604,0.9226362332958249,0.374666465329375,0.7123830439013977,0.020057199815479265,0.40133142033202085,0.9200447980621639,0.35962997843158573,0.7960937882940351,0.9004076298368737,0.214146299916687 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.51093361e-17 1.93717840e-17] [ 0.00000000e+00 1.00000000e+00 2.10477772e-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=12.48856904871881,0.38581511909786875,0.36495139112948494,79.61589943864604,0.9226362332958249,0.374666465329375,0.7123830439013977,0.020057199815479265,0.40133142033202085,0.9200447980621639,0.35962997843158573,0.7960937882940351,0.9004076298368737,0.214146299916687 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003746282251365119 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4906,0.38580212,1.0007766,158.9819,0.67256783,0.14474864,0.46242341,0.020068114,0.5109655,0.67003826,0.35965469,0.26038522,0.15053766,0.21426792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53241 1.20473 -2.24369] (Cartesian), [-5.00001865e-01 -4.09921192e-06 -5.00005273e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.490564545830043,0.385806543798598,0.36492474292473903,79.6111396163464,0.5774310476706399,0.37467754403851505,0.787575474237776,0.02006284108051859,0.9013078265789951,0.07996062051573602,0.3596494205281482,0.29611430967973673,0.09946122534895147,0.21426265241756104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.03590428e-07 -9.99999591e-01 1.35195977e-08] [-9.99999289e-01 2.03590428e-07 6.01663633e-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=12.490564545830043,0.385806543798598,0.36492474292473903,79.6111396163464,0.5774310476706399,0.37467754403851505,0.787575474237776,0.02006284108051859,0.9013078265789951,0.07996062051573602,0.3596494205281482,0.29611430967973673,0.09946122534895147,0.21426265241756104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037458555082084412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4926,0.38579639,1.0007444,158.9831,0.67249939,0.14475964,0.46246384,0.020067346,0.51095562,0.67003137,0.35966754,0.26051692,0.15066763,0.21437832 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53303 1.2049 -2.24395] (Cartesian), [-5.00001367e-01 -1.34876712e-06 -4.99999228e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.492567541329528,0.38579737988636037,0.3648982917804675,79.60635336407432,0.5775006146224515,0.37469094016434257,0.7875361714543054,0.020068118497291287,0.9012867226009182,0.07996864255515178,0.35966831098521435,0.29613724075196357,0.0993323789462746,0.2143790969152115 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.15190979e-07 9.99999894e-01 -3.42958945e-08] [ 1.00000051e+00 4.15190979e-07 6.08699537e-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=12.492567541329528,0.38579737988636037,0.3648982917804675,79.60635336407432,0.5775006146224515,0.37469094016434257,0.7875361714543054,0.020068118497291287,0.9012867226009182,0.07996864255515178,0.35966831098521435,0.29613724075196357,0.0993323789462746,0.2143790969152115 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037454282187778325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4946,0.38579066,1.0007043,158.9842,0.67243092,0.14477039,0.46250438,0.020066298,0.51094546,0.67002419,0.35967991,0.26064891,0.15079762,0.2144889 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12367e+00 -1.20507e+00 -2.01059e-03] (Cartesian), [-4.80592949e-09 -5.00002749e-01 -1.08675112e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.494577999602017,0.3857876227414696,0.36487203774179106,79.6015452992491,0.9224295481340794,0.37470271333808824,0.7125030100195919,0.020055430906888994,0.4012641665784158,0.920022816048001,0.35966904666426225,0.796158633725345,0.9007962428647593,0.21447802782878034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.94762364e-17 9.64784466e-19] [ 0.00000000e+00 1.00000000e+00 -7.14594200e-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=12.494577999602017,0.3857876227414696,0.36487203774179106,79.6015452992491,0.9224295481340794,0.37470271333808824,0.7125030100195919,0.020055430906888994,0.4012641665784158,0.920022816048001,0.35966904666426225,0.796158633725345,0.9007962428647593,0.21447802782878034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037450003448730464 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4966,0.38577693,1.0006722,158.9853,0.67236242,0.14478087,0.46254506,0.020064969,0.51093503,0.67001672,0.35969183,0.26078119,0.15092763,0.21459965 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12416e+00 -1.20523e+00 -2.09792e-03] (Cartesian), [ 3.17031242e-07 -5.00001472e-01 -5.46056953e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.496595968918431,0.3857772758963216,0.3648459890789677,79.5967133507911,0.9223615291719842,0.37471532796369966,0.7125441607384179,0.020059508837732,0.40124262454823123,0.9200158218347839,0.3596863654876534,0.7961809584652113,0.9009267312563711,0.21459418870598546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.37210358e-17 -1.54987637e-17] [ 0.00000000e+00 1.00000000e+00 2.79710859e-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=12.496595968918431,0.3857772758963216,0.3648459890789677,79.5967133507911,0.9223615291719842,0.37471532796369966,0.7125441607384179,0.020059508837732,0.40124262454823123,0.9200158218347839,0.3596863654876534,0.7961809584652113,0.9009267312563711,0.21459418870598546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037445718650985804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4986,0.38576321,1.0006401,158.9865,0.6722939,0.1447911,0.46258586,0.020063358,0.51092433,0.67000895,0.35970328,0.26091377,0.15105768,0.2147106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.1945 1.20537 -4.49181] (Cartesian), [-0.99999031 -0.49999731 -0.99999007] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.498621357884076,0.38576634805580673,0.3648201519328918,79.59185853004873,0.9222903984664639,0.3747339348484535,0.7125823555054076,0.020073287447543553,0.40122723848574715,0.9200054515682575,0.3597132081823806,0.796209362971191,0.9010541768682934,0.2147205248100117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.26902869e-07 -9.99999471e-01 8.27453814e-08] [-1.00000055e+00 -7.26902869e-07 -8.40654372e-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=12.498621357884076,0.38576634805580673,0.3648201519328918,79.59185853004873,0.9222903984664639,0.3747339348484535,0.7125823555054076,0.020073287447543553,0.40122723848574715,0.9200054515682575,0.3597132081823806,0.796209362971191,0.9010541768682934,0.2147205248100117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037441427504648953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5007,0.3857544,1.0006,158.9876,0.6722253,0.14480109,0.46262679,0.020061478,0.51091338,0.67000089,0.3597143,0.26104668,0.15118779,0.21482176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12521e+00 -1.20555e+00 -2.33847e-03] (Cartesian), [-2.57103991e-06 -5.00003827e-01 -8.79760622e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.500654537422658,0.3857548317716059,0.364794509097783,79.5869825411797,0.9222246749712852,0.37473640891356186,0.7126261607115442,0.02005268065333987,0.40119588142237594,0.9200002649759758,0.35970549768599946,0.7962217185660747,0.9011871647456879,0.2148129606282272 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.00532795e-18 1.14793762e-17] [ 0.00000000e+00 1.00000000e+00 2.01611567e-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=12.500654537422658,0.3857548317716059,0.364794509097783,79.5869825411797,0.9222246749712852,0.37473640891356186,0.7126261607115442,0.02005268065333987,0.40119588142237594,0.9200002649759758,0.35970549768599946,0.7962217185660747,0.9011871647456879,0.2148129606282272 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037437129835700884 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5027,0.38574068,1.0005679,158.9887,0.67215667,0.14481082,0.46266785,0.020059318,0.51090215,0.66999254,0.35972485,0.26117991,0.15131797,0.21493314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53628 1.2057 -2.24544] (Cartesian), [-4.99998717e-01 -1.18229430e-06 -5.00000411e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.502695423587433,0.38574272329304043,0.36476907849279416,79.58208412472517,0.5778420998437395,0.3747515487714237,0.7873309190450333,0.020058906597066217,0.9011773516649613,0.08000622482161188,0.3597244368987855,0.2962468223959249,0.09868079478264365,0.21493273106577115 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.31890305e-07 1.00000011e+00 2.25022905e-08] [ 9.99999766e-01 -2.31890305e-07 -3.07550738e-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=12.502695423587433,0.38574272329304043,0.36476907849279416,79.58208412472517,0.5778420998437395,0.3747515487714237,0.7873309190450333,0.020058906597066217,0.9011773516649613,0.08000622482161188,0.3597244368987855,0.2962468223959249,0.09868079478264365,0.21493273106577115 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00374328252813382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5047,0.38573496,1.0005358,158.9898,0.67208795,0.14482031,0.46270905,0.020056889,0.51089068,0.66998388,0.35973498,0.26131351,0.15144824,0.21504477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2 1.20588 -4.49394] (Cartesian), [-0.999999 -0.49999229 -0.99998266] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.50474413799354,0.3857300272219047,0.3647438556266533,79.5771642035376,0.9220913037521413,0.37476777206332934,0.7127124032612189,0.020074224963329,0.40116006069956356,0.9199872375658928,0.35975231118559603,0.7962730951870327,0.9014515943657919,0.21506210296636818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.78298650e-17 -1.72543184e-17] [ 0.00000000e+00 -1.00000000e+00 -3.37653061e-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=12.50474413799354,0.3857300272219047,0.3647438556266533,79.5771642035376,0.9220913037521413,0.37476777206332934,0.7127124032612189,0.020074224963329,0.40116006069956356,0.9199872375658928,0.35975231118559603,0.7962730951870327,0.9014515943657919,0.21506210296636818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003742851349003205 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5068,0.38571817,1.0004957,158.9909,0.67201914,0.14482957,0.46275039,0.020054198,0.51087897,0.66997492,0.35974468,0.26144748,0.15157862,0.21515665 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12670e+00 -1.20602e+00 -2.65041e-03] (Cartesian), [-1.01090727e-07 -4.99999838e-01 -1.61400313e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.506800675639335,0.38571675196324867,0.3647188436701794,79.57222380090089,0.9220192754485617,0.3747753974018617,0.7127505244804124,0.02005258429370027,0.4011343204625697,0.9199750544116826,0.35974306821506286,0.7962908518726743,0.901578750647471,0.21515503935901403 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.05977532e-17 1.62824205e-17] [ 0.00000000e+00 -1.00000000e+00 -1.31597504e-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=12.506800675639335,0.38571675196324867,0.3647188436701794,79.57222380090089,0.9220192754485617,0.3747753974018617,0.7127505244804124,0.02005258429370027,0.4011343204625697,0.9199750544116826,0.35974306821506286,0.7962908518726743,0.901578750647471,0.21515503935901403 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003742419444837466 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5089,0.38570138,1.0004557,158.9919,0.67195027,0.14483858,0.46279188,0.020051231,0.51086701,0.66996565,0.35975395,0.26158181,0.15170911,0.2152688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12726e+00 -1.20618e+00 -2.82684e-03] (Cartesian), [-1.84651931e-06 -5.00003363e-01 -1.50094979e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.508865189585906,0.3857028832665198,0.3646940454238326,79.56726131954451,0.9219495118211579,0.37478474310899745,0.7127911214539262,0.020036221275312682,0.40111045390267064,0.919964896194445,0.35973893832627235,0.7963104105669219,0.9017083501761103,0.21525378999668443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.94233251e-18 -1.42455317e-17] [ 0.00000000e+00 1.00000000e+00 1.32011397e-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=12.508865189585906,0.3857028832665198,0.3646940454238326,79.56726131954451,0.9219495118211579,0.37478474310899745,0.7127911214539262,0.020036221275312682,0.40111045390267064,0.919964896194445,0.35973893832627235,0.7963104105669219,0.9017083501761103,0.21525378999668443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003741986791357245 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5109,0.38568768,1.0004316,158.993,0.67188129,0.14484736,0.46283351,0.020048002,0.5108548,0.66995608,0.3597628,0.26171655,0.15183973,0.21538123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.79433 -1.20632 -2.25233] (Cartesian), [-0.49999753 -0.99999298 -0.49997572] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.510937714857793,0.3856884286714665,0.3646694566807872,79.56227918332043,0.5781209803917756,0.3748041092025156,0.7871687658632183,0.020072279698261752,0.9010967539764314,0.08004619434980209,0.3597870735062816,0.2963400674713763,0.09816254688528941,0.2154055049975956 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.31497942e-17 -5.15330057e-18] [ 0.00000000e+00 1.00000000e+00 -3.46416264e-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=12.510937714857793,0.3856884286714665,0.3646694566807872,79.56227918332043,0.5781209803917756,0.3748041092025156,0.7871687658632183,0.020072279698261752,0.9010967539764314,0.08004619434980209,0.3597870735062816,0.2963400674713763,0.09816254688528941,0.2154055049975956 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037415533435698986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.513,0.3856709,1.0003916,158.994,0.67181223,0.14485591,0.46287529,0.020044501,0.51084235,0.66994619,0.35977122,0.26185169,0.1519705,0.21549395 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.79609 -1.20647 -2.25297] (Cartesian), [-0.5000008 -0.99999478 -0.49999441] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5130184069541,0.38567338528902706,0.364645082620764,79.55727576894185,0.5781907846439431,0.37481362038845045,0.7871277212725506,0.020050086688971458,0.9010733424292536,0.08005682339614742,0.35977680696794945,0.29635994856583303,0.09803251227790263,0.21549953633512664 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.28001667e-07 9.99999950e-01 -2.49896665e-08] [ 1.00000044e+00 3.28001667e-07 5.04964744e-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=12.5130184069541,0.38567338528902706,0.364645082620764,79.55727576894185,0.5781907846439431,0.37481362038845045,0.7871277212725506,0.020050086688971458,0.9010733424292536,0.08005682339614742,0.35977680696794945,0.29635994856583303,0.09803251227790263,0.21549953633512664 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037411190917618835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5151,0.38565413,1.0003516,158.995,0.67174303,0.14486424,0.46291723,0.020040745,0.51082968,0.66993599,0.35977924,0.26198726,0.15210143,0.21560699 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.79785 -1.20662 -2.25361] (Cartesian), [-0.50000338 -0.99999632 -0.50001202] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.515107188529422,0.3856577544380571,0.3646209296307059,79.55225362296562,0.5782604962510364,0.3748236436336623,0.7870863033708492,0.020028721136740035,0.901050582096669,0.08006754335182237,0.3597672185826877,0.29638041899150047,0.09790209685061303,0.21559496199925365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.33421230e-18 3.87984186e-18] [ 0.00000000e+00 -1.00000000e+00 4.96338788e-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=12.515107188529422,0.3856577544380571,0.3646209296307059,79.55225362296562,0.5782604962510364,0.3748236436336623,0.7870863033708492,0.020028721136740035,0.901050582096669,0.08006754335182237,0.3597672185826877,0.29638041899150047,0.09790209685061303,0.21559496199925365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003740683969914304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5172,0.38564535,1.0003196,158.9961,0.67167368,0.14487237,0.46295931,0.020036745,0.51081679,0.66992546,0.35978689,0.26212328,0.15223256,0.21572037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95262 -1.2068 -4.49205] (Cartesian), [ 3.51759608e-06 -5.00001254e-01 -9.99992565e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.51720437507926,0.38564153703134346,0.36459698766853904,79.5472151338225,0.9216712893631197,0.37483675230677416,0.7129569256221078,0.020044179461968792,0.40103102800585066,0.9199230760892698,0.35979432852270676,0.796404044315947,0.9022301776340672,0.21572780688628423 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.43472508e-17 1.14092186e-17] [ 0.00000000e+00 1.00000000e+00 2.37610992e-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=12.51720437507926,0.38564153703134346,0.36459698766853904,79.5472151338225,0.9216712893631197,0.37483675230677416,0.7129569256221078,0.020044179461968792,0.40103102800585066,0.9199230760892698,0.35979432852270676,0.796404044315947,0.9022301776340672,0.21572780688628423 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003740247933654574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5193,0.38562859,1.0002796,158.9971,0.6716039,0.1448804,0.46300151,0.020032606,0.51080381,0.66991463,0.35979435,0.26225982,0.1523639,0.21583417 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12983 -1.20695 -0.00336905] (Cartesian), [ 2.20430687e-06 -5.00002387e-01 -3.96271146e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.519309545686516,0.3856247543478906,0.3645732641288038,79.54217955107062,0.9216016069870289,0.37484770101798315,0.7129992178759954,0.020028643694045334,0.40100936986674274,0.9199123313242092,0.3597903828155129,0.7964255632040318,0.9023616079888839,0.21583020652427765 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.02959899e-07 -1.00000021e+00 -2.06495093e-08] [-1.00000006e+00 1.02959899e-07 3.07560521e-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=12.519309545686516,0.3856247543478906,0.3645732641288038,79.54217955107062,0.9216016069870289,0.37484770101798315,0.7129992178759954,0.020028643694045334,0.40100936986674274,0.9199123313242092,0.3597903828155129,0.7964255632040318,0.9023616079888839,0.21583020652427765 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037398109299181643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5214,0.38561183,1.0002476,158.998,0.67153369,0.14488835,0.46304383,0.020028336,0.51079074,0.66990348,0.35980162,0.2623969,0.15249549,0.21594841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.215 1.2071 -4.5001] (Cartesian), [-1.0000009 -0.49999608 -0.99999731] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.521422966586993,0.3856074056247676,0.36454975191310035,79.53714940092156,0.9215361007626179,0.3748615278614069,0.713046243803199,0.020031026912881167,0.4009906347301895,0.9199058926116583,0.3598043061621621,0.7964500062629416,0.9024979004420944,0.2159510992151401 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.36102592e-16 8.60025232e-18] [0.00000000e+00 1.00000000e+00 1.29954308e-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=12.521422966586993,0.3856074056247676,0.36454975191310035,79.53714940092156,0.9215361007626179,0.3748615278614069,0.713046243803199,0.020031026912881167,0.4009906347301895,0.9199058926116583,0.3598043061621621,0.7964500062629416,0.9024979004420944,0.2159510992151401 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037393729225825745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5235,0.3855871,1.0002156,158.999,0.67146298,0.14489623,0.46308622,0.020023939,0.51077758,0.66989203,0.35980868,0.26253454,0.15262731,0.21606314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.8047 -1.20722 -2.25575] (Cartesian), [-0.49999759 -0.9999907 -0.49998085] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.523546996751087,0.38558936529735527,0.36452636620910994,79.53212581990132,0.5785404685671957,0.37487814296038224,0.7869172222133931,0.02004309323100717,0.9009747470577187,0.08011141142641333,0.359827838737788,0.2964772574895167,0.09737613224174756,0.2160822933415325 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.05323098e-07 9.99999713e-01 -1.20541713e-08] [ 9.99999557e-01 -1.05323098e-07 -3.63443632e-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=12.523546996751087,0.38558936529735527,0.36452636620910994,79.53212581990132,0.5785404685671957,0.37487814296038224,0.7869172222133931,0.02004309323100717,0.9009747470577187,0.08011141142641333,0.359827838737788,0.2964772574895167,0.09737613224174756,0.2160822933415325 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037389337163178825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5257,0.38556727,1.0001756,159,0.67139166,0.14490416,0.46312879,0.020019532,0.51076447,0.66988024,0.35981586,0.2626728,0.15275948,0.21617834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54373 1.20738 -2.249 ] (Cartesian), [-5.00000924e-01 -2.71105191e-06 -5.00001158e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.525673564255824,0.38557106221383297,0.36450341380510637,79.52712621153272,0.5786074457048838,0.37488280652325967,0.7868703149042255,0.020018374054254995,0.9009467988068194,0.08011886469240594,0.35981470079950384,0.2964926386056195,0.09723963025465954,0.21617718589611723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.73930039e-08 1.00000052e+00 3.62001220e-08] [ 1.00000048e+00 -2.73930041e-08 2.98799335e-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=12.525673564255824,0.38557106221383297,0.36450341380510637,79.52712621153272,0.5786074457048838,0.37488280652325967,0.7868703149042255,0.020018374054254995,0.9009467988068194,0.08011886469240594,0.35981470079950384,0.2964926386056195,0.09723963025465954,0.21617718589611723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003738493422984311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5278,0.38555054,1.0001437,159.0009,0.67131983,0.14491204,0.46317143,0.020015018,0.5107513,0.66986815,0.35982292,0.26281167,0.15289194,0.21629409 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.80826 -1.20752 -2.25694] (Cartesian), [-0.50000015 -0.99999562 -0.4999886 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.52781018302294,0.38555211935625666,0.36448061262268694,79.52213916003149,0.5786824353296468,0.3748991403560755,0.7868308399656172,0.020026421615350287,0.9009305039344002,0.08013411926670717,0.3598343204299921,0.29651969816564416,0.09711032712790639,0.21630549250498587 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.97549873e-07 1.00000039e+00 5.88222517e-08] [ 9.99999652e-01 -4.97549873e-07 -5.60221408e-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=12.52781018302294,0.38555211935625666,0.36448061262268694,79.52213916003149,0.5786824353296468,0.3748991403560755,0.7868308399656172,0.020026421615350287,0.9009305039344002,0.08013411926670717,0.3598343204299921,0.29651969816564416,0.09711032712790639,0.21630549250498587 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037380520001193815 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.53,0.38553073,1.0001038,159.0019,0.67124734,0.14491989,0.46321414,0.020010409,0.51073809,0.66985575,0.35982979,0.26295118,0.15302472,0.21641041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13252 -1.20768 -0.0039615] (Cartesian), [-1.65281519e-06 -5.00003144e-01 -3.38178654e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.529958567554054,0.3855324472984022,0.3644579074229932,79.51716633892336,0.9212465985127476,0.37490707987156946,0.7132133982270839,0.020007027512931597,0.4009059001218993,0.9198550035906286,0.3598264106770699,0.7965383710712357,0.9030239755983185,0.21640703198580935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.57548148e-08 -1.00000034e+00 -2.77029448e-08] [-1.00000023e+00 7.57548149e-08 -1.02098817e-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=12.529958567554054,0.3855324472984022,0.3644579074229932,79.51716633892336,0.9212465985127476,0.37490707987156946,0.7132133982270839,0.020007027512931597,0.4009059001218993,0.9198550035906286,0.3598264106770699,0.7965383710712357,0.9030239755983185,0.21640703198580935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037376094130266396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5321,0.385514,1.0000718,159.0028,0.67117451,0.14492772,0.4632571,0.020005724,0.51072487,0.66984293,0.35983679,0.26309134,0.15315787,0.2165272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81181 -1.20783 -2.25812] (Cartesian), [-0.49999725 -1.00000082 -0.49999182] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.532107151207255,0.3855126230264847,0.36443577990406933,79.51220103457935,0.5788237053914551,0.37492296493603017,0.7867411120998025,0.020013907792875374,0.9008890411963653,0.08015528553123609,0.35984497822064054,0.2965651032689933,0.09684034857812865,0.21653538153107088 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.62609219e-07 -1.00000015e+00 -3.39581166e-08] [-9.99999612e-01 3.62609219e-07 4.98097069e-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=12.532107151207255,0.3855126230264847,0.36443577990406933,79.51220103457935,0.5788237053914551,0.37492296493603017,0.7867411120998025,0.020013907792875374,0.9008890411963653,0.08015528553123609,0.35984497822064054,0.2965651032689933,0.09684034857812865,0.21653538153107088 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003737165646944106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5343,0.3854942,1.0000319,159.0037,0.67110072,0.14493561,0.46330002,0.020001018,0.51071168,0.6698299,0.35984367,0.26323219,0.1532914,0.21664468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1336 -1.20797 -0.00422237] (Cartesian), [-1.17837474e-06 -5.00003227e-01 -8.82090092e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.534271594361831,0.38549190251774923,0.3644135364678841,79.507278483495,0.9210996947329346,0.3749323938245246,0.713298996044254,0.019992196836927434,0.40086581060529736,0.9198288782783858,0.35983484765164864,0.7965852979108294,0.9032903712167784,0.21663586406523194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.53469493e-16 -2.81937168e-17] [ 0.00000000e+00 -1.00000000e+00 9.05744758e-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=12.534271594361831,0.38549190251774923,0.3644135364678841,79.507278483495,0.9210996947329346,0.3749323938245246,0.713298996044254,0.019992196836927434,0.40086581060529736,0.9198288782783858,0.35983484765164864,0.7965852979108294,0.9032903712167784,0.21663586406523194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037367206255498036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5364,0.38546951,1,159.0046,0.67102705,0.14494329,0.46334331,0.019996043,0.51069829,0.66981633,0.3598504,0.26337369,0.15342528,0.21676259 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81534 -1.2081 -2.25932] (Cartesian), [-0.49999814 -0.99999478 -0.49999705] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.536436584673522,0.38547097556004745,0.36439197753577646,79.5023127998197,0.5789746297136065,0.3749507829597378,0.7866583680949322,0.019998990353896406,0.9008514233133289,0.08018535003863583,0.35985334779237865,0.2966146392019571,0.09657640099624204,0.21676553509890972 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.46816798e-07 1.00000052e+00 2.45893442e-08] [ 1.00000073e+00 1.46816798e-07 5.85345749e-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=12.536436584673522,0.38547097556004745,0.36439197753577646,79.5023127998197,0.5789746297136065,0.3749507829597378,0.7866583680949322,0.019998990353896406,0.9008514233133289,0.08018535003863583,0.35985334779237865,0.2966146392019571,0.09657640099624204,0.21676553509890972 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037362743799078694 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5386,0.38544973,0.9999681,159.0055,0.6709522,0.14495111,0.46338651,0.019991128,0.51068501,0.66980258,0.35985714,0.26351592,0.15355959,0.21688125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.81714 -1.20825 -2.25988] (Cartesian), [-0.49999762 -0.99999765 -0.49999049] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.53861731856653,0.38544917510257587,0.3643702812186315,79.49741368876442,0.5790477859710856,0.3749623476474693,0.7866134736823136,0.02000063330200552,0.9008302362669462,0.08019740200958642,0.3598666450165231,0.2966370424623501,0.09644039601766233,0.2168907533242468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.04622231e-17 -1.98598042e-17] [ 0.00000000e+00 -1.00000000e+00 1.05658696e-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=12.53861731856653,0.38544917510257587,0.3643702812186315,79.49741368876442,0.5790477859710856,0.3749623476474693,0.7866134736823136,0.02000063330200552,0.9008302362669462,0.08019740200958642,0.3598666450165231,0.2966370424623501,0.09644039601766233,0.2168907533242468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037358268455854617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5408,0.38542996,0.99992823,159.0064,0.67087729,0.14495878,0.46343002,0.019986,0.51067158,0.66978838,0.35986378,0.26365886,0.15369435,0.21700042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1352 -1.2084 -0.00455827] (Cartesian), [ 1.86882488e-06 -5.00001773e-01 -4.48668172e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.540800711936638,0.3854271276887091,0.3643491156734326,79.49249070119086,0.9208754735727939,0.37497282478489424,0.713428199725377,0.01998151351569133,0.4008078505606205,0.9197865556999368,0.3598592937075751,0.7966584823377441,0.9036925332153758,0.21699593593874233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.16582440e-18 -1.26726708e-17] [ 0.00000000e+00 1.00000000e+00 -5.03961349e-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=12.540800711936638,0.3854271276887091,0.3643491156734326,79.49249070119086,0.9208754735727939,0.37497282478489424,0.713428199725377,0.01998151351569133,0.4008078505606205,0.9197865556999368,0.3598592937075751,0.7966584823377441,0.9036925332153758,0.21699593593874233 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003735377966309453 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.543,0.38540222,0.99989636,159.0072,0.67080186,0.14496637,0.46347372,0.019980729,0.51065809,0.66977374,0.35987028,0.26380254,0.15382954,0.21712022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54929 1.20853 -2.25181] (Cartesian), [-5.00000273e-01 -8.45104779e-07 -5.00000875e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.542992825285214,0.38540447258469984,0.36432827924835887,79.48757048933442,0.5791978556094823,0.3749850824362102,0.7865259909187331,0.01997985391285262,0.9007872435347466,0.08022597015153773,0.3598694097089665,0.2966817599497811,0.09617017801472069,0.21711934720399073 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.98106951e-07 9.99999469e-01 -8.17080481e-08] [ 1.00000050e+00 6.98106951e-07 7.99030062e-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=12.542992825285214,0.38540447258469984,0.36432827924835887,79.48757048933442,0.5791978556094823,0.3749850824362102,0.7865259909187331,0.01997985391285262,0.9007872435347466,0.08022597015153773,0.3598694097089665,0.2966817599497811,0.09617017801472069,0.21711934720399073 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734927749317275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5452,0.38538246,0.99986449,159.0081,0.67072576,0.14497395,0.46351755,0.019975369,0.51064457,0.66975875,0.35987672,0.26394698,0.15396517,0.21724069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54998 1.20867 -2.25214] (Cartesian), [-4.99999590e-01 1.88311079e-07 -4.99992867e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.545194685228159,0.38538119678239663,0.3643076802982132,79.48267061926987,0.5792741325489605,0.37499888233042444,0.7864823366407703,0.019982502274255687,0.9007681515950992,0.08024113468313364,0.3598838491926899,0.2967065928807837,0.09603471963315807,0.21724782352134264 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.45421430e-18 1.65704375e-17] [ 0.00000000e+00 -1.00000000e+00 1.48581669e-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=12.545194685228159,0.38538119678239663,0.3643076802982132,79.48267061926987,0.5792741325489605,0.37499888233042444,0.7864823366407703,0.019982502274255687,0.9007681515950992,0.08024113468313364,0.3598838491926899,0.2967065928807837,0.09603471963315807,0.21724782352134264 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003734476124846269 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5474,0.38535473,0.99982466,159.0089,0.67064889,0.14498156,0.46356144,0.019969949,0.51063106,0.66974349,0.35988311,0.26409223,0.15410135,0.21736193 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.41054 1.2088 -0.0147304] (Cartesian), [-9.99997002e-01 -5.00000607e-01 -1.14511086e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.547409291617678,0.3853572279379866,0.36428712957016335,79.47780483434036,0.9206470848623767,0.37501281004121734,0.7135596328282685,0.019958497976223954,0.40074914460153277,0.9197416843693903,0.35987166016578587,0.7967315014600642,0.9040995512758065,0.2173504739779979 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.28913952e-16 -1.25868537e-17] [ 0.00000000e+00 1.00000000e+00 1.51687219e-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=12.547409291617678,0.3853572279379866,0.36428712957016335,79.47780483434036,0.9206470848623767,0.37501281004121734,0.7135596328282685,0.019958497976223954,0.40074914460153277,0.9197416843693903,0.35987166016578587,0.7967315014600642,0.9040995512758065,0.2173504739779979 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037340231093245125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5496,0.38533499,0.99979282,159.0097,0.67057172,0.14498907,0.4636056,0.019964355,0.51061745,0.66972774,0.35988942,0.26423826,0.15423802,0.21748377 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2402 1.20895 -4.51083] (Cartesian), [-0.9999987 -0.49999709 -0.99999866] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.549628431931511,0.3853328771317443,0.3642670965229098,79.47292887224798,0.9205725249398778,0.37502681949543404,0.713606406207733,0.019965696373552166,0.40073013195135765,0.9197285462083561,0.35989076230148953,0.796756592169398,0.9042388294330482,0.21748511407194493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.26569197e-16 -5.39374639e-18] [ 0.00000000e+00 1.00000000e+00 -2.47094508e-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=12.549628431931511,0.3853328771317443,0.3642670965229098,79.47292887224798,0.9205725249398778,0.37502681949543404,0.713606406207733,0.019965696373552166,0.40073013195135765,0.9197285462083561,0.35989076230148953,0.796756592169398,0.9042388294330482,0.21748511407194493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037335686083904336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5519,0.38530422,0.99975303,159.0105,0.67049401,0.14499652,0.46364996,0.019958616,0.51060378,0.66971159,0.35989564,0.26438512,0.15437526,0.21760634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13801 -1.20908 -0.00519923] (Cartesian), [-3.49268800e-06 -5.00002431e-01 -1.54642063e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.55185683420359,0.3853079537344717,0.3642473538686513,79.46806343166578,0.9204945436512565,0.375034942174461,0.7136504877925718,0.019943151496815803,0.4007051769954686,0.9197121171254876,0.3598801795475579,0.7967758223442367,0.9043757867293353,0.21759087287696355 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.00840658e-17 -6.65276846e-19] [ 0.00000000e+00 -1.00000000e+00 1.83641951e-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=12.55185683420359,0.3853079537344717,0.3642473538686513,79.46806343166578,0.9204945436512565,0.375034942174461,0.7136504877925718,0.019943151496815803,0.4007051769954686,0.9197121171254876,0.3598801795475579,0.7967758223442367,0.9043757867293353,0.21759087287696355 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003733112620106052 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5541,0.38528449,0.99972917,159.0113,0.67041581,0.1450039,0.46369452,0.019952731,0.51059004,0.66969501,0.35990178,0.26453283,0.15451306,0.21772963 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.82987 -1.20923 -2.2641 ] (Cartesian), [-0.49999751 -1.00000242 -0.49998573] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.55409369006759,0.3852824932850134,0.3642279460641085,79.46320438209369,0.5795817335661976,0.3750512079291679,0.7863030282227221,0.019966999122871254,0.9006882993122731,0.08030253127588352,0.3599160478186578,0.2968032299716876,0.09548448963293384,0.2177438978946773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.24682351e-07 1.00000022e+00 3.66064899e-08] [ 9.99999743e-01 -3.24682351e-07 -3.87148156e-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=12.55409369006759,0.3852824932850134,0.3642279460641085,79.46320438209369,0.5795817335661976,0.3750512079291679,0.7863030282227221,0.019966999122871254,0.9006882993122731,0.08030253127588352,0.3599160478186578,0.2968032299716876,0.09548448963293384,0.2177438978946773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037326550757880153 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5563,0.3852568,0.99969736,159.012,0.67033707,0.14501123,0.46373928,0.019946699,0.51057624,0.66967803,0.35990783,0.26468141,0.15465146,0.21785369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.83164 -1.20935 -2.26469] (Cartesian), [-0.49999519 -0.99999405 -0.49997903] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.556339976747328,0.38525645640924033,0.36420884489173383,79.45835438784226,0.5796634960101205,0.37506990910018634,0.7862612921309904,0.01996766813648221,0.9006737945478767,0.08032254575942427,0.35992879454340887,0.29683309727211116,0.09534911031582115,0.21787465614087953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.38550837e-16 2.88659164e-17] [ 0.00000000e+00 -1.00000000e+00 1.49881286e-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=12.556339976747328,0.38525645640924033,0.36420884489173383,79.45835438784226,0.5796634960101205,0.37506990910018634,0.7862612921309904,0.01996766813648221,0.9006737945478767,0.08032254575942427,0.35992879454340887,0.29683309727211116,0.09534911031582115,0.21787465614087953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003732195958386837 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5586,0.38522606,0.99965761,159.0128,0.67025781,0.14501849,0.46378425,0.019940516,0.51056238,0.6696606,0.3599138,0.26483088,0.15479049,0.21797852 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55429 1.20947 -2.25443] (Cartesian), [-4.99996989e-01 -3.79808202e-06 -4.99998145e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.558595235146274,0.38522985973301727,0.3641900806212094,79.45351356630214,0.5797387856830707,0.6249216287717496,0.21378084787276444,0.9800613392152866,0.0993510264078552,0.9196571953068148,0.6400880591142761,0.703147248743919,0.9047870877426929,0.7820233304169482 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.40642918e-07 -9.99999489e-01 4.34204177e-08] [-9.99999698e-01 -1.40642918e-07 1.07660004e-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=12.558595235146274,0.38522985973301727,0.3641900806212094,79.45351356630214,0.5797387856830707,0.6249216287717496,0.21378084787276444,0.9800613392152866,0.0993510264078552,0.9196571953068148,0.6400880591142761,0.703147248743919,0.9047870877426929,0.7820233304169482 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037317352195255014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5609,0.38520329,0.99961786,159.0135,0.67017802,0.14502568,0.46382945,0.019934167,0.51054843,0.66964273,0.35991967,0.26498127,0.15493018,0.21810416 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14026 -1.20962 -0.00567314] (Cartesian), [-2.81577999e-06 -5.00003123e-01 -1.54097613e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.56085967427524,0.3852026973829947,0.3641716596495541,79.44868044541629,0.9201778702557286,0.37508854619502685,0.7138292973976716,0.019918756792294268,0.4006257940078739,0.9196425779887847,0.359904259544197,0.796874145474199,0.9049300249565894,0.21808874816312396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.45298030e-17 -1.00638794e-17] [ 0.00000000e+00 1.00000000e+00 1.76916963e-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=12.56085967427524,0.3852026973829947,0.3641716596495541,79.44868044541629,0.9201778702557286,0.37508854619502685,0.7138292973976716,0.019918756792294268,0.4006257940078739,0.9196425779887847,0.359904259544197,0.796874145474199,0.9049300249565894,0.21808874816312396 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037312728275294385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5631,0.38517563,0.99959405,159.0142,0.67009771,0.1450328,0.46387488,0.019927651,0.51053442,0.66962441,0.35992545,0.26513261,0.15507054,0.21823062 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.83724 -1.20975 -2.2666 ] (Cartesian), [-0.49999678 -0.99999633 -0.49998466] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.563133621713222,0.38517495317657674,0.3641535796886911,79.443855107151,0.579902519065423,0.3751085936984129,0.786125350468745,0.019942995854835166,0.9006124147631931,0.08037581398262326,0.35994079153071556,0.29690543530567126,0.09492968376315186,0.2182459620257542 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.38184055e-17 -1.72081275e-18] [ 0.00000000e+00 1.00000000e+00 7.80707092e-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=12.563133621713222,0.38517495317657674,0.3641535796886911,79.443855107151,0.579902519065423,0.3751085936984129,0.786125350468745,0.019942995854835166,0.9006124147631931,0.08037581398262326,0.35994079153071556,0.29690543530567126,0.09492968376315186,0.2182459620257542 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003730808734485454 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5654,0.38514492,0.99956229,159.0149,0.67001687,0.14503984,0.46392054,0.019920958,0.51052032,0.66960563,0.35993113,0.26528491,0.15521163,0.21835793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.83912 -1.20987 -2.26721] (Cartesian), [-0.50000008 -0.99999511 -0.49997874] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.565416980178169,0.38514663434436425,0.36413585773565554,79.43903764866488,0.5799856096371645,0.375121284772441,0.7860819410319064,0.019942214083505494,0.9005915939827869,0.08039685076533426,0.359952387702803,0.29692938861031215,0.0947908525998386,0.21837918712875304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.07036344e-08 1.00000055e+00 4.20831421e-08] [ 1.00000043e+00 -8.07036343e-08 2.33217229e-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=12.565416980178169,0.38514663434436425,0.36413585773565554,79.43903764866488,0.5799856096371645,0.375121284772441,0.7860819410319064,0.019942214083505494,0.9005915939827869,0.08039685076533426,0.359952387702803,0.29692938861031215,0.0947908525998386,0.21837918712875304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037303428542498503 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5677,0.38511422,0.99952259,159.0155,0.66993556,0.14504678,0.46396645,0.019914077,0.51050612,0.66958639,0.35993668,0.26543824,0.15535347,0.21848615 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.84105 -1.21 -2.26798] (Cartesian), [-0.50000214 -0.99999718 -0.50000731] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.567710838964427,0.38511770503665377,0.36411846807330084,79.43422062054682,0.580066915246816,0.37513304626994204,0.786036028793931,0.019906762840106396,0.9005697728788427,0.08041608329429055,0.3599293679152842,0.2969524291375152,0.09464900640464237,0.2184788391373167 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.83634348e-08 9.99999462e-01 -3.71454954e-08] [ 9.99999489e-01 1.83634349e-08 -3.28746879e-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=12.567710838964427,0.38511770503665377,0.36411846807330084,79.43422062054682,0.580066915246816,0.37513304626994204,0.786036028793931,0.019906762840106396,0.9005697728788427,0.08041608329429055,0.3599293679152842,0.2969524291375152,0.09464900640464237,0.2184788391373167 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003729875217870471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.57,0.38509149,0.99949085,159.0162,0.66985367,0.14505365,0.46401261,0.019907013,0.51049184,0.66956666,0.35994217,0.26559257,0.15549608,0.21861525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2584 1.21015 -4.51893] (Cartesian), [-1.00000384 -0.50000013 -0.99999636] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.570013433362071,0.3850882160621707,0.3641014962053037,79.42941814376242,0.9198555271292899,0.3751446572432977,0.7140144717071084,0.019910652452600708,0.4005476935319514,0.9195685118039753,0.35994580834807754,0.7969753413592018,0.9054979357315833,0.2186188908149007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.27908425e-07 1.00000026e+00 4.62556815e-08] [ 9.99999630e-01 -4.27908425e-07 -5.33055757e-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=12.570013433362071,0.3850882160621707,0.3641014962053037,79.42941814376242,0.9198555271292899,0.3751446572432977,0.7140144717071084,0.019910652452600708,0.4005476935319514,0.9195685118039753,0.35994580834807754,0.7969753413592018,0.9054979357315833,0.2186188908149007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037294057275440865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5723,0.38506081,0.99945913,159.0168,0.66977123,0.14506043,0.46405905,0.01989975,0.51047748,0.66954641,0.35994756,0.26574795,0.1556395,0.21874527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2604 1.21028 -4.51986] (Cartesian), [-0.99999998 -0.49999547 -0.99999361] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.572325567387372,0.38505814621450063,0.36408492921923136,79.42462486432343,0.9197734827896908,0.3751629540568202,0.7140613072336559,0.019906136724731738,0.40053219808382856,0.91954866433557,0.35995395000085284,0.7970049614216528,0.905641751763757,0.2187516559489744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.08663428e-17 -1.40163622e-17] [ 0.00000000e+00 1.00000000e+00 -1.38574387e-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=12.572325567387372,0.38505814621450063,0.36408492921923136,79.42462486432343,0.9197734827896908,0.3751629540568202,0.7140613072336559,0.019906136724731738,0.40053219808382856,0.91954866433557,0.35995395000085284,0.7970049614216528,0.905641751763757,0.2187516559489744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037289343479959894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5746,0.38503014,0.99942742,159.0174,0.66968832,0.14506708,0.4641058,0.019892257,0.51046301,0.66952563,0.35995285,0.26590441,0.15578377,0.21887623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2624 1.2104 -4.52078] (Cartesian), [-0.99999392 -0.49999237 -0.99998646] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.574646641672036,0.38502751820535214,0.3640688172121568,79.41983435022564,0.9196890993799018,0.375181680925055,0.7141065730510414,0.01990579546743687,0.4005170195158936,0.9195264065096448,0.35996638456875774,0.7970350410726494,0.9057845467857406,0.2188897691020304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.52417756e-16 -1.29040977e-17] [ 0.00000000e+00 1.00000000e+00 1.83223500e-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=12.574646641672036,0.38502751820535214,0.3640688172121568,79.41983435022564,0.9196890993799018,0.375181680925055,0.7141065730510414,0.01990579546743687,0.4005170195158936,0.9195264065096448,0.35996638456875774,0.7970350410726494,0.9057845467857406,0.2188897691020304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037284610393691813 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.577,0.38499642,0.99938777,159.018,0.66960451,0.14507375,0.46415272,0.019884668,0.51044855,0.66950444,0.35995809,0.26606201,0.15592893,0.21900826 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14427 -1.21052 -0.00648615] (Cartesian), [-2.26379032e-06 -5.00001291e-01 -1.08513111e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.576980827861416,0.38499616755709726,0.3640529283419217,79.41508032301061,0.9196049949213747,0.3751873076849426,0.7141532068184919,0.019873817035515273,0.400488674549103,0.9195049243387906,0.35994724170102277,0.7970519698921863,0.9059294209123078,0.2189974099519021 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.28021099e-17 2.86267249e-18] [ 0.00000000e+00 -1.00000000e+00 -1.47010538e-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=12.576980827861416,0.38499616755709726,0.3640529283419217,79.41508032301061,0.9196049949213747,0.3751873076849426,0.7141532068184919,0.019873817035515273,0.400488674549103,0.9195049243387906,0.35994724170102277,0.7970519698921863,0.9059294209123078,0.2189974099519021 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037279857079638465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5793,0.38496578,0.99936403,159.0185,0.66952076,0.14508016,0.46420006,0.0198767,0.51043383,0.66948262,0.35996313,0.26622076,0.15607507,0.21914126 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.85051 -1.21065 -2.27116] (Cartesian), [-0.49999631 -0.99999723 -0.49998635] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5793227848381,0.38496437166888464,0.3640375810620406,79.41028694246344,0.580478782866198,0.3752066839599899,0.78579948111896,0.019890353522615367,0.9004739188265274,0.08051691607882255,0.35997678618256135,0.29708271828527866,0.09392447236114544,0.21915491755379124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.65713657e-17 -2.44983815e-19] [ 0.00000000e+00 1.00000000e+00 -4.57475406e-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=12.5793227848381,0.38496437166888464,0.3640375810620406,79.41028694246344,0.580478782866198,0.3752066839599899,0.78579948111896,0.019890353522615367,0.9004739188265274,0.08051691607882255,0.35997678618256135,0.29708271828527866,0.09392447236114544,0.21915491755379124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003727508356879637 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5817,0.38493208,0.99932442,159.019,0.66943618,0.1450865,0.46424765,0.01986855,0.51041904,0.66946028,0.35996807,0.26638067,0.15622212,0.21927533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14544 -1.21077 -0.00672342] (Cartesian), [-1.96304291e-06 -5.00001153e-01 -1.01815499e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.58167603766536,0.384931851042626,0.3640226567646148,79.40552347942896,0.9194365861541679,0.37521639269769747,0.714248053274292,0.01985836889739301,0.4004494059079211,0.9194606822442842,0.3599578927575928,0.7971037825682843,0.9062225217944183,0.21926514884018844 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.59462115e-07 9.99999300e-01 -6.42296176e-08] [ 9.99999685e-01 2.59462115e-07 -3.73253760e-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=12.58167603766536,0.384931851042626,0.3640226567646148,79.40552347942896,0.9194365861541679,0.37521639269769747,0.714248053274292,0.01985836889739301,0.4004494059079211,0.9194606822442842,0.3599578927575928,0.7971037825682843,0.9062225217944183,0.21926514884018844 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037270288619958994 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.584,0.38490146,0.9993007,159.0195,0.66935109,0.14509272,0.46429557,0.019860153,0.51040413,0.66943737,0.3599729,0.26654181,0.1563702,0.21941049 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.85435 -1.2109 -2.27248] (Cartesian), [-0.49999438 -0.99999634 -0.49998082] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.58403928124451,0.3848987542139845,0.3640081963657428,79.4007656525699,0.5806479305015184,0.3752372026485471,0.7857034492098816,0.01987933663155883,0.9004358622867583,0.080561648241675,0.3599920838529962,0.2971359588497542,0.09362882207144929,0.21942967572014482 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.36639708e-07 -9.99999846e-01 -1.22105937e-08] [-9.99999346e-01 3.36639708e-07 6.63149496e-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=12.58403928124451,0.3848987542139845,0.3640081963657428,79.4007656525699,0.5806479305015184,0.3752372026485471,0.7857034492098816,0.01987933663155883,0.9004358622867583,0.080561648241675,0.3599920838529962,0.2971359588497542,0.09362882207144929,0.21942967572014482 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003726547180904562 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5864,0.38486779,0.99926111,159.02,0.66926547,0.14509881,0.46434384,0.019851512,0.51038907,0.66941395,0.35997759,0.26670419,0.15651935,0.21954675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14659 -1.21102 -0.00694217] (Cartesian), [ 1.23958728e-06 -4.99999675e-01 -5.34388195e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.586411983728299,0.3848651339919145,0.363994208372249,79.39601518865932,0.9192650132045571,0.3752480848240618,0.7143433849045558,0.019846167831802264,0.40041226249869233,0.91941348954481,0.35997224653883886,0.7971582218895013,0.9065188933341278,0.2195414088329093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.71576555e-17 -1.59773634e-17] [ 0.00000000e+00 1.00000000e+00 1.39167873e-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=12.586411983728299,0.3848651339919145,0.363994208372249,79.39601518865932,0.9192650132045571,0.3752480848240618,0.7143433849045558,0.019846167831802264,0.40041226249869233,0.91941348954481,0.35997224653883886,0.7971582218895013,0.9065188933341278,0.2195414088329093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037260630881622136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5888,0.38483414,0.99922947,159.0205,0.66917937,0.1451048,0.46439253,0.01984263,0.51037384,0.66939005,0.35998214,0.26686787,0.15666969,0.21968414 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1472 -1.21115 -0.00705256] (Cartesian), [ 1.49230891e-06 -5.00002656e-01 -3.02058010e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.588792107506718,0.38483118646928777,0.36398076256313777,79.39126745161664,0.9191772969215843,0.37526158348236605,0.7143904521364235,0.019839608970535716,0.4003911168537928,0.9193879752686962,0.3599791173997553,0.79718314494603,0.9066676180560503,0.219681120815445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.67394083e-17 -1.94497140e-17] [ 0.00000000e+00 1.00000000e+00 -1.25467518e-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=12.588792107506718,0.38483118646928777,0.36398076256313777,79.39126745161664,0.9191772969215843,0.37526158348236605,0.7143904521364235,0.019839608970535716,0.4003911168537928,0.9193879752686962,0.3599791173997553,0.79718314494603,0.9066676180560503,0.219681120815445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037255765757110097 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5912,0.38479255,0.99919785,159.0209,0.66909274,0.14511064,0.46444161,0.019833485,0.5103584,0.66936566,0.35998652,0.26703285,0.15682124,0.21982267 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56472 1.21125 -2.26032] (Cartesian), [-4.99999201e-01 -3.99303238e-06 -5.00003164e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.591180171928398,0.38479684755536653,0.3639678737167742,79.3865285113852,0.5809048611096832,0.3752755593415871,0.7855559894559991,0.019830321173069487,0.9003702923830736,0.08063194547286208,0.3599833514891393,0.29720857717146454,0.09317636847437898,0.21981950790209792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.87708441e-17 2.02762605e-18] [ 0.00000000e+00 -1.00000000e+00 2.84176336e-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=12.591180171928398,0.38479684755536653,0.3639678737167742,79.3865285113852,0.5809048611096832,0.3752755593415871,0.7855559894559991,0.019830321173069487,0.9003702923830736,0.08063194547286208,0.3599833514891393,0.29720857717146454,0.09317636847437898,0.21981950790209792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003725087536688818 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5936,0.38475893,0.99916624,159.0213,0.66900564,0.14511636,0.46449114,0.019824083,0.5103428,0.66934076,0.35999075,0.26719922,0.15697407,0.21996243 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56549 1.21138 -2.26077] (Cartesian), [-5.00001518e-01 -2.71664804e-06 -5.00001985e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.593576686003479,0.38476214780618223,0.3639555116812076,79.38178870837801,0.5809937578493125,0.3752901635379222,0.7855082590714799,0.019822097754748746,0.9003499343595049,0.0806586383441453,0.3599887677477456,0.2972346715997207,0.09302533013565271,0.21996044326508324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.86201473e-17 1.44770586e-17] [0.00000000e+00 1.00000000e+00 1.70356233e-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=12.593576686003479,0.38476214780618223,0.3639555116812076,79.38178870837801,0.5809937578493125,0.3752901635379222,0.7855082590714799,0.019822097754748746,0.9003499343595049,0.0806586383441453,0.3599887677477456,0.2972346715997207,0.09302533013565271,0.21996044326508324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037245959898795883 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.596,0.38472531,0.99913465,159.0216,0.66891801,0.14512195,0.46454109,0.019814406,0.510327,0.66931535,0.35999484,0.26736697,0.15712821,0.22010341 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56625 1.2115 -2.26124] (Cartesian), [-5.00000672e-01 -2.20416174e-06 -5.00004066e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.59598106965415,0.38472706677720986,0.36394373433499144,79.37705864722052,0.5810812215140402,0.37530610220842475,0.7854581395004878,0.019810339895354634,0.9003307298159262,0.0806838872032481,0.3599907697965885,0.297262122341893,0.09287102624710768,0.22009934413691523 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.90879054e-07 1.00000045e+00 1.76943731e-08] [ 1.00000074e+00 1.90879054e-07 6.23150465e-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=12.59598106965415,0.38472706677720986,0.36394373433499144,79.37705864722052,0.5810812215140402,0.37530610220842475,0.7854581395004878,0.019810339895354634,0.9003307298159262,0.0806838872032481,0.3599907697965885,0.297262122341893,0.09287102624710768,0.22009934413691523 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037241017775816784 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5984,0.38469171,0.99910306,159.0219,0.66882984,0.14512737,0.4645915,0.019804426,0.51031099,0.66928937,0.35999874,0.26753618,0.15728372,0.22024569 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1496 -1.21162 -0.00754746] (Cartesian), [-1.32334835e-06 -4.99999690e-01 -4.86127676e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.598394203453378,0.38469155326573296,0.3639325620648325,79.37233645031945,0.9188306582214856,0.37532243654329345,0.7145923134153283,0.019799564536978176,0.4003117441843491,0.9192901862557821,0.35999388120185327,0.7972899884779296,0.9072845366274961,0.22024082490786245 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.60430466e-17 1.33021679e-18] [ 0.00000000e+00 -1.00000000e+00 -1.60608530e-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=12.598394203453378,0.38469155326573296,0.3639325620648325,79.37233645031945,0.9188306582214856,0.37532243654329345,0.7145923134153283,0.019799564536978176,0.4003117441843491,0.9192901862557821,0.35999388120185327,0.7972899884779296,0.9072845366274961,0.22024082490786245 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037236049219908796 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6008,0.38465812,0.99907149,159.0222,0.66874115,0.14513262,0.46464236,0.019794135,0.51029477,0.66926283,0.36000247,0.26770686,0.15744064,0.22038927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.45057 1.21175 -0.0229769] (Cartesian), [-9.99999702e-01 -4.99997099e-01 -7.31320400e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.600815865929222,0.38465563031992706,0.3639219925570707,79.36762202969349,0.9187424549444723,0.3753400885256135,0.7146436574479222,0.019786821565461743,0.4002938928952282,0.9192641340235411,0.3599951588479542,0.7973191873416643,0.9074419451511623,0.22038196119838416 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.07817901e-17 1.35932142e-17] [ 0.00000000e+00 -1.00000000e+00 1.61347316e-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=12.600815865929222,0.38465563031992706,0.3639219925570707,79.36762202969349,0.9187424549444723,0.3753400885256135,0.7146436574479222,0.019786821565461743,0.4002938928952282,0.9192641340235411,0.3599951588479542,0.7973191873416643,0.9074419451511623,0.22038196119838416 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037231052760567135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6032,0.38462454,0.99904786,159.0225,0.66865192,0.14513771,0.46469369,0.019783521,0.51027832,0.6692357,0.36000603,0.2678791,0.15759906,0.22053425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.87006 -1.21188 -2.27806] (Cartesian), [-0.49999115 -0.99999822 -0.49997358] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.603246466402599,0.3846192750898526,0.36391205840828017,79.3629167429194,0.581344551876579,0.3753595012948894,0.7853027767267723,0.019809944055097617,0.9002775976991277,0.08076076669833748,0.3600324572955562,0.29735015664181996,0.09239740750911371,0.2205606765175705 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.64082461e-17 9.20910305e-18] [ 0.00000000e+00 -1.00000000e+00 -1.42495268e-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=12.603246466402599,0.3846192750898526,0.36391205840828017,79.3629167429194,0.581344551876579,0.3753595012948894,0.7853027767267723,0.019809944055097617,0.9002775976991277,0.08076076669833748,0.3600324572955562,0.29735015664181996,0.09239740750911371,0.2205606765175705 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037226028250053602 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6057,0.38457999,0.99900839,159.0227,0.66856214,0.1451426,0.46474551,0.019772557,0.51026163,0.66920796,0.36000941,0.2680529,0.15775902,0.22068065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15143 -1.21198 -0.00792068] (Cartesian), [-1.36908869e-06 -5.00000762e-01 -5.94480898e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.605685947334369,0.384582473983588,0.3639027801439764,79.35822207967088,0.9185624432318138,0.3753689725559919,0.7147458152175937,0.01976661241214739,0.4002511574427614,0.9192082599303317,0.36000346260898874,0.797371186309521,0.9077593186410795,0.22067470257840816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.03130794e-17 1.81205563e-17] [ 0.00000000e+00 1.00000000e+00 -9.63501936e-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=12.605685947334369,0.384582473983588,0.3639027801439764,79.35822207967088,0.9185624432318138,0.3753689725559919,0.7147458152175937,0.01976661241214739,0.4002511574427614,0.9192082599303317,0.36000346260898874,0.797371186309521,0.9077593186410795,0.22067470257840816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037220974540144764 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6081,0.38454644,0.99898478,159.0229,0.66847182,0.14514727,0.46479784,0.019761224,0.51024469,0.66917957,0.36001258,0.26822835,0.15792059,0.22082853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.87408 -1.2121 -2.27955] (Cartesian), [-0.49999575 -0.99999598 -0.49997868] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.608134772449327,0.3845452070274051,0.36389417821048897,79.35353693562642,0.5815280658184809,0.37539018683096703,0.785202047059887,0.019782548648960896,0.9002362494913929,0.08082031862384127,0.36003390628950616,0.2974039569639413,0.09207930111338675,0.22084985040704286 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.95609892e-07 1.00000010e+00 3.29833421e-08] [ 9.99999508e-01 -3.95609892e-07 -5.96971411e-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=12.608134772449327,0.3845452070274051,0.36389417821048897,79.35353693562642,0.5815280658184809,0.37539018683096703,0.785202047059887,0.019782548648960896,0.9002362494913929,0.08082031862384127,0.36003390628950616,0.2974039569639413,0.09207930111338675,0.22084985040704286 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00372158911133803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6106,0.38450986,0.99894533,159.023,0.66838094,0.14515173,0.46485068,0.019749505,0.5102275,0.66915051,0.36001556,0.26840547,0.15808383,0.22097793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15265 -1.21222 -0.00818616] (Cartesian), [ 3.54343191e-07 -5.00000973e-01 -1.00278015e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.610592877596,0.38450746693781457,0.3638862796341839,79.34886478626521,0.918380276480736,0.3754019173664831,0.7148500194524354,0.019739477512567882,0.40021162898883667,0.919149847916999,0.36000553470581664,0.7974272338556541,0.9080831649813211,0.22096790227105068 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.65539507e-07 -9.99999886e-01 4.56757339e-08] [-1.00000073e+00 -5.65539507e-07 -8.68725158e-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=12.610592877596,0.38450746693781457,0.3638862796341839,79.34886478626521,0.918380276480736,0.3754019173664831,0.7148500194524354,0.019739477512567882,0.40021162898883667,0.919149847916999,0.36000553470581664,0.7974272338556541,0.9080831649813211,0.22096790227105068 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003721077716531331 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6131,0.38446536,0.99891383,159.0231,0.66828949,0.14515596,0.46490406,0.019737382,0.51021004,0.66912076,0.36001835,0.26858435,0.15824882,0.22112893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.1533 -1.21233 -0.00832674] (Cartesian), [-3.42092517e-06 -5.00002007e-01 -1.37022959e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.613060533610808,0.3844692333250593,0.36387911288952834,79.34420736731035,0.9182901921566453,0.3754158616944845,0.7149047670325537,0.019723679950885975,0.40018898312085427,0.9191214646887691,0.3600046433057378,0.7974527048399116,0.9082495302926095,0.221115224899066 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.74880241e-17 -1.07972680e-18] [ 0.00000000e+00 1.00000000e+00 -1.81977338e-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=12.613060533610808,0.3844692333250593,0.36387911288952834,79.34420736731035,0.9182901921566453,0.3754158616944845,0.7149047670325537,0.019723679950885975,0.40018898312085427,0.9191214646887691,0.3600046433057378,0.7974527048399116,0.9082495302926095,0.221115224899066 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003720563167357462 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6155,0.38443185,0.99889025,159.0232,0.66819745,0.14515992,0.46495799,0.019724822,0.51019229,0.66909028,0.36002091,0.26876502,0.15841565,0.22128157 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.2987 1.21245 -4.53858] (Cartesian), [-0.99999331 -0.49999304 -0.99998855] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.615537683468268,0.38443049627865356,0.36387271278645916,79.33956638992439,0.9181975871805123,0.37544192587344094,0.7149581219409658,0.019736276108832662,0.40017820876406107,0.9190904139881404,0.3600323599538837,0.7974902693554224,0.9084157842997301,0.22129302560627373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.01057607e-16 7.45441769e-18] [ 0.00000000e+00 1.00000000e+00 -1.10239396e-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=12.615537683468268,0.38443049627865356,0.36387271278645916,79.33956638992439,0.9181975871805123,0.37544192587344094,0.7149581219409658,0.019736276108832662,0.40017820876406107,0.9190904139881404,0.3600323599538837,0.7974902693554224,0.9084157842997301,0.22129302560627373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037200453688555494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.618,0.38439531,0.99885877,159.0232,0.66810486,0.1451636,0.46501249,0.019711796,0.51017422,0.66905904,0.36002323,0.26894755,0.15858439,0.22143593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.301 1.21258 -4.53978] (Cartesian), [-1.00000326 -0.49999688 -0.9999977 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.618024830548993,0.3843912286540744,0.3638671001914753,79.3349399444111,0.9181080532891532,0.37545173454544556,0.7150156844116518,0.01971409722864914,0.400150926496158,0.9190622371095559,0.3600255266803736,0.7975115461169606,0.9085875852809946,0.22143823403658236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.88752397e-17 6.42151769e-19] [ 0.00000000e+00 -1.00000000e+00 -1.67881659e-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=12.618024830548993,0.3843912286540744,0.3638671001914753,79.3349399444111,0.9181080532891532,0.37545173454544556,0.7150156844116518,0.01971409722864914,0.400150926496158,0.9190622371095559,0.3600255266803736,0.7975115461169606,0.9085875852809946,0.22143823403658236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037195242183087644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6205,0.38435086,0.9988273,159.0232,0.66801166,0.14516699,0.46506759,0.019698289,0.51015585,0.66902701,0.36002532,0.26913203,0.15875515,0.22159209 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.46533 1.21267 -0.0259392] (Cartesian), [-9.99995745e-01 -4.99999413e-01 -5.60641387e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.620521776489124,0.3843514296663156,0.3638623258138002,79.33033378550101,0.9180098236875561,0.37547112508559666,0.7150657551471481,0.019692682809848483,0.4001329426854703,0.919025179435698,0.3600197180674183,0.7975423614911272,0.9087533118599883,0.22158647891238226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.50237985e-16 -7.18961048e-18] [ 0.00000000e+00 1.00000000e+00 -9.68120401e-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=12.620521776489124,0.3843514296663156,0.3638623258138002,79.33033378550101,0.9180098236875561,0.37547112508559666,0.7150657551471481,0.019692682809848483,0.4001329426854703,0.919025179435698,0.3600197180674183,0.7975423614911272,0.9087533118599883,0.22158647891238226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037189996574969147 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.623,0.38431435,0.99880377,159.0231,0.66791787,0.14517006,0.4651233,0.019684264,0.51013713,0.66899416,0.36002717,0.26931849,0.15892799,0.22175008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.88628 -1.2128 -2.28414] (Cartesian), [-0.4999952 -0.99999832 -0.49998226] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.623028806730265,0.38431107230603523,0.3638584121564526,79.32574734676588,0.5820805663592955,0.375489039760295,0.7848751420294451,0.01970199968674402,0.9001132021443186,0.08100428361483095,0.36004490384365173,0.29757164850216666,0.09107045364567466,0.22176782096230907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.00166186e-07 -9.99999681e-01 8.00531813e-09] [-9.99999384e-01 2.00166186e-07 5.50224701e-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=12.623028806730265,0.38431107230603523,0.3638584121564526,79.32574734676588,0.5820805663592955,0.375489039760295,0.7848751420294451,0.01970199968674402,0.9001132021443186,0.08100428361483095,0.36004490384365173,0.29757164850216666,0.09107045364567466,0.22176782096230907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037184715279522038 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6255,0.38426993,0.99877233,159.023,0.66782347,0.14517278,0.46517965,0.019669684,0.51011804,0.66896042,0.36002875,0.26950704,0.15910304,0.22191003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.88833 -1.2129 -2.28496] (Cartesian), [-0.49999667 -0.99999457 -0.49998902] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.625546044049196,0.38427013809348753,0.3638554166607426,79.32118491215198,0.582177573557342,0.37550747151251285,0.7848213992189961,0.019680668675974067,0.9000936689156052,0.08104062392310815,0.36003973839956593,0.2976013869950094,0.09089800220001472,0.22192101510555906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.55862889e-07 -1.00000002e+00 -3.24110289e-08] [-9.99999348e-01 4.55862889e-07 7.47141618e-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=12.625546044049196,0.38427013809348753,0.3638554166607426,79.32118491215198,0.582177573557342,0.37550747151251285,0.7848213992189961,0.019680668675974067,0.9000936689156052,0.08104062392310815,0.36003973839956593,0.2976013869950094,0.09089800220001472,0.22192101510555906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003717939735992346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6281,0.38423041,0.9987409,159.0228,0.66772846,0.14517512,0.46523666,0.019654521,0.51009858,0.66892578,0.36003007,0.26969775,0.15928042,0.222072 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15703 -1.21302 -0.00902671] (Cartesian), [-1.07331264e-06 -5.00002395e-01 -3.05304854e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.628073620789854,0.38422860999882213,0.3638533724608802,79.31664884429378,0.9177277948630036,0.37551886815820623,0.7152359958402718,0.019651468159875618,0.40006677599354323,0.9189251184590685,0.36002701934067316,0.7976240116512203,0.9092797619088268,0.22206894867224003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.82212371e-16 1.86613052e-17] [ 0.00000000e+00 1.00000000e+00 -1.51395654e-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=12.628073620789854,0.38422860999882213,0.3638533724608802,79.31664884429378,0.9177277948630036,0.37551886815820623,0.7152359958402718,0.019651468159875618,0.40006677599354323,0.9189251184590685,0.36002701934067316,0.7976240116512203,0.9092797619088268,0.22206894867224003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003717404175857668 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6306,0.38418602,0.9987174,159.0225,0.66763281,0.14517707,0.46529435,0.019638737,0.51007871,0.66889018,0.3600311,0.2698907,0.15946023,0.22223608 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.8925 -1.21312 -2.28657] (Cartesian), [-0.49999933 -0.99999623 -0.49999029] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.630611508524904,0.3841864694477517,0.36385233533376043,79.31214178751006,0.5823687418842176,0.3755405535129661,0.7847071945420447,0.019648445641545997,0.9000498332847533,0.08111136938282983,0.3600408125449459,0.2976568348135089,0.09054131317742493,0.22224579299163016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.91438452e-07 -1.00000052e+00 -6.83091905e-08] [-9.99999791e-01 4.91438451e-07 4.72782119e-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=12.630611508524904,0.3841864694477517,0.36385233533376043,79.31214178751006,0.5823687418842176,0.3755405535129661,0.7847071945420447,0.019648445641545997,0.9000498332847533,0.08111136938282983,0.3600408125449459,0.2976568348135089,0.09054131317742493,0.22224579299163016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003716864710651794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6332,0.38413862,0.998686,159.0222,0.66753645,0.14517859,0.46535276,0.019622302,0.51005842,0.66885358,0.36003186,0.27008597,0.15964261,0.22240238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.5781 1.21323 -2.26893] (Cartesian), [-5.00000786e-01 -3.74002432e-06 -5.00006054e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.633159482269106,0.38414370347884497,0.36385237014026245,79.30767336328176,0.5824620691670869,0.37555402527707016,0.7846457678717788,0.019616247571524248,0.9000243052377261,0.08114494581774438,0.36002580146057506,0.2976813338365323,0.0903559083128865,0.2223963218092273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.88848319e-07 1.00000061e+00 5.40756356e-08] [ 1.00000033e+00 -1.88848319e-07 9.63846565e-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=12.633159482269106,0.38414370347884497,0.36385237014026245,79.30767336328176,0.5824620691670869,0.37555402527707016,0.7846457678717788,0.019616247571524248,0.9000243052377261,0.08114494581774438,0.36002580146057506,0.2976813338365323,0.0903559083128865,0.2223963218092273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003716321167063485 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6357,0.38410219,0.99866252,159.0219,0.66743958,0.14517962,0.46541193,0.01960513,0.51003765,0.6688159,0.36003226,0.2702837,0.15982771,0.22257099 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.89666 -1.21335 -2.28818] (Cartesian), [-0.49999622 -0.99999797 -0.4999838 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.635718369263053,0.38410028585868494,0.3638535110082611,79.30322769391336,0.5825595437444965,0.3755773912656917,0.7845871980004282,0.019621329998013026,0.9000082931931379,0.08118322581759158,0.36004846393553636,0.2977156201058857,0.09017141647089803,0.22258718530942545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.03923906e-07 9.99999601e-01 -7.44767521e-08] [ 1.00000065e+00 7.03923906e-07 9.12342722e-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=12.635718369263053,0.38410028585868494,0.3638535110082611,79.30322769391336,0.5825595437444965,0.3755773912656917,0.7845871980004282,0.019621329998013026,0.9000082931931379,0.08118322581759158,0.36004846393553636,0.2977156201058857,0.09017141647089803,0.22258718530942545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003715773435845285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6383,0.38405482,0.99863115,159.0215,0.66734198,0.14518015,0.46547188,0.019587218,0.5100164,0.66877711,0.36003237,0.27048396,0.16001567,0.22274202 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.99984 -1.21345 -4.5306 ] (Cartesian), [-1.43724929e-06 -5.00000128e-01 -9.99998636e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.638287211668795,0.38405621160564263,0.3638558561251303,79.29882888420275,0.9173426343336168,0.37559214886146575,0.7154725314101249,0.0195885816787309,0.3999832531248484,0.9187777644742539,0.36003372996276783,0.7977411578127998,0.9100163226543259,0.22274338163508345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.99921643e-07 -1.00000045e+00 -1.68822011e-08] [-1.00000075e+00 -1.99921643e-07 -6.39666605e-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=12.638287211668795,0.38405621160564263,0.3638558561251303,79.29882888420275,0.9173426343336168,0.37559214886146575,0.7154725314101249,0.0195885816787309,0.3999832531248484,0.9187777644742539,0.36003372996276783,0.7977411578127998,0.9100163226543259,0.22274338163508345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037152213048865217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6409,0.38400747,0.99859978,159.021,0.66724371,0.14518014,0.46553267,0.019568507,0.50999464,0.66873713,0.36003213,0.27068691,0.16020667,0.22291562 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16024 -1.21355 -0.00969173] (Cartesian), [-4.17407064e-06 -5.00000300e-01 -1.17093566e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.64086630180463,0.3840114665776263,0.36385947476428865,79.29446790157843,0.9172456505551702,0.3756093993108871,0.715534603087351,0.019556797286395033,0.3999602675335434,0.9187390664589362,0.36002042118892197,0.7977690464944611,0.9102086024922191,0.22290391340684046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.03688782e-17 3.05481775e-17] [ 0.00000000e+00 1.00000000e+00 2.79260187e-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=12.64086630180463,0.3840114665776263,0.36385947476428865,79.29446790157843,0.9172456505551702,0.3756093993108871,0.715534603087351,0.019556797286395033,0.3999602675335434,0.9187390664589362,0.36002042118892197,0.7977690464944611,0.9102086024922191,0.22290391340684046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037146629204408417 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6435,0.38396805,0.99857634,159.0204,0.66714501,0.14517984,0.46559471,0.019549099,0.50997264,0.66869546,0.36003199,0.27089436,0.16040215,0.22309359 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16088 -1.21367 -0.00979344] (Cartesian), [-8.77406918e-07 -5.00003103e-01 -6.02620141e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.643459431591744,0.38396598807717675,0.3638647226902141,79.2900766678079,0.9171438966961263,0.3756287462076191,0.7155935955038173,0.019543072754445667,0.39993866629827735,0.9186943480281099,0.3600259597639974,0.7977987812894054,0.9104010350147865,0.22308756460303658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.75685148e-07 -1.00000010e+00 1.22123381e-08] [-1.00000050e+00 -2.75685148e-07 -5.27735213e-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=12.643459431591744,0.38396598807717675,0.3638647226902141,79.2900766678079,0.9171438966961263,0.3756287462076191,0.7155935955038173,0.019543072754445667,0.39993866629827735,0.9186943480281099,0.3600259597639974,0.7977987812894054,0.9104010350147865,0.22308756460303658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037140968443778472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6461,0.38392073,0.99855291,159.0197,0.6670459,0.1451794,0.46565834,0.01952908,0.50995063,0.66865173,0.36003222,0.27110771,0.16060321,0.22327727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00285 -1.21377 -4.53389] (Cartesian), [-9.47703214e-07 -5.00001405e-01 -1.00000223e+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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.646069083063079,0.38391974058664524,0.36387190957708604,79.28560483508205,0.9170456701984288,0.3756491447624195,0.7156581123406052,0.019526851006664625,0.3999172273986549,0.9186514986904865,0.3600299946986387,0.7978292557029332,0.9106029851344932,0.22327504553135658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.46494718e-16 -4.70394354e-17] [ 0.00000000e+00 1.00000000e+00 2.00712868e-20] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [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=12.646069083063079,0.38391974058664524,0.36387190957708604,79.28560483508205,0.9170456701984288,0.3756491447624195,0.7156581123406052,0.019526851006664625,0.3999172273986549,0.9186514986904865,0.3600299946986387,0.7978292557029332,0.9106029851344932,0.22327504553135658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037135226416028324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6487,0.38387344,0.99852159,159.0189,0.66694654,0.14517876,0.46572369,0.019508327,0.50992851,0.66860573,0.36003287,0.27132737,0.16081038,0.22346712 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16217 -1.21387 -0.0100631] (Cartesian), [-1.00506312e-06 -5.00000097e-01 -6.68240166e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.648693289902418,0.38387276125698044,0.3638813164996214,79.28105142665004,0.9169469955671266,0.3756698789320647,0.7157241396076559,0.019501644590787626,0.39989508921761163,0.918606187847395,0.3600261860926355,0.7978596973316643,0.9108108335119381,0.22346043757586553 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.53123218e-07 1.00000051e+00 5.16675479e-08] [ 1.00000013e+00 -2.53123218e-07 -8.05604570e-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=12.648693289902418,0.38387276125698044,0.3638813164996214,79.28105142665004,0.9169469955671266,0.3756698789320647,0.7157241396076559,0.019501644590787626,0.39989508921761163,0.918606187847395,0.3600261860926355,0.7978596973316643,0.9108108335119381,0.22346043757586553 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037129398514632907 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6513,0.38382617,0.99849818,159.0179,0.66684678,0.14517787,0.46579084,0.019486767,0.50990622,0.66855731,0.36003406,0.27155379,0.16102429,0.22366363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.90945 -1.21398 -2.29354] (Cartesian), [-0.4999967 -0.99999894 -0.49999802] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.65132641166949,0.3838252257828452,0.36389337628731755,79.27645441945687,0.5831521013052539,0.3756932852749706,0.7842080406795661,0.01948874443827875,0.8998743414320387,0.08144157009487084,0.3600360416970343,0.29789234171697476,0.08897458504079894,0.2236656112294093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.56185189e-16 1.00505527e-18] [ 0.00000000e+00 -1.00000000e+00 -8.10631851e-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=12.65132641166949,0.3838252257828452,0.36389337628731755,79.27645441945687,0.5831521013052539,0.3756932852749706,0.7842080406795661,0.01948874443827875,0.8998743414320387,0.08144157009487084,0.3600360416970343,0.29789234171697476,0.08897458504079894,0.2236656112294093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037123478635542376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.654,0.38377588,0.99846689,159.0168,0.66674666,0.14517666,0.46585996,0.019464278,0.50988371,0.66850622,0.36003581,0.27178753,0.16124556,0.22386737 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16351 -1.21408 -0.0103615] (Cartesian), [-1.19527362e-06 -5.00002929e-01 -1.03850100e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.653967883608923,0.38377710485981403,0.3639083735162023,79.2718105726272,0.9167457970963572,0.3757103249375606,0.7158590924641762,0.019453892822718366,0.3998458333376016,0.9185053521620226,0.3600254260126172,0.7979180984230321,0.9112446972961081,0.22385698704595725 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.76980918e-17 9.48608495e-18] [ 0.00000000e+00 1.00000000e+00 -4.39170286e-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=12.653967883608923,0.38377710485981403,0.3639083735162023,79.2718105726272,0.9167457970963572,0.3757103249375606,0.7158590924641762,0.019453892822718366,0.3998458333376016,0.9185053521620226,0.3600254260126172,0.7979180984230321,0.9112446972961081,0.22385698704595725 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037117458783627534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6566,0.38372865,0.9984435,159.0154,0.66664624,0.14517506,0.46593125,0.019440728,0.50986089,0.66845217,0.36003817,0.27202931,0.161475,0.22407909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.4924 1.21417 -0.0314274] (Cartesian), [-9.99997343e-01 -4.99999719e-01 -9.71692259e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.656616374318423,0.38372839454121005,0.3639266849114996,79.26712021952608,0.9166450496311281,0.3757358059149809,0.7159300590332898,0.01943101080298626,0.3998241957410582,0.9184509838966417,0.3600284497356474,0.7979516957945314,0.9114738148387647,0.22406936857657556 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.03315119e-17 -1.61254093e-18] [ 0.00000000e+00 1.00000000e+00 -1.18439256e-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=12.656616374318423,0.38372839454121005,0.3639266849114996,79.26712021952608,0.9166450496311281,0.3757358059149809,0.7159300590332898,0.01943101080298626,0.3998241957410582,0.9184509838966417,0.3600284497356474,0.7979516957945314,0.9114738148387647,0.22406936857657556 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003711132963181364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6593,0.3836784,0.99842013,159.0139,0.66654553,0.14517298,0.46600493,0.019415961,0.50983772,0.66839483,0.36004116,0.27228,0.16171356,0.22429967 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00804 -1.21427 -4.54012] (Cartesian), [-2.84617197e-06 -5.00001086e-01 -1.00000003e+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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.659271403493797,0.3836790397968522,0.36394871424934466,79.26238120519442,0.9165464064224687,0.37575505564715206,0.7160058141400065,0.019415929188631775,0.39979458892335207,0.9183957066618864,0.36004112956920653,0.7979783661871815,0.9117144400219089,0.2242996380675315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.68204855e-16 -2.45656282e-17] [ 0.00000000e+00 1.00000000e+00 1.70677352e-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=12.659271403493797,0.3836790397968522,0.36394871424934466,79.26238120519442,0.9165464064224687,0.37575505564715206,0.7160058141400065,0.019415929188631775,0.39979458892335207,0.9183957066618864,0.36004112956920653,0.7979783661871815,0.9117144400219089,0.2242996380675315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037105079748460156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6619,0.38363121,0.99839677,159.0121,0.66644452,0.14517033,0.46608129,0.019389806,0.50981411,0.66833379,0.36004486,0.27254065,0.1619624,0.22453022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.3399 1.21438 -4.56301] (Cartesian), [-0.99999427 -0.49999059 -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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.661932208836348,0.383628990831729,0.3639749412029076,79.25759681959246,0.9164463567850695,0.37578809597165264,0.7160831249664359,0.01940113907941976,0.3997768140662754,0.9183356258381188,0.3600561975083276,0.7980180057796926,0.9119642399344277,0.22454155260051523 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.14987150e-07 -1.00000010e+00 -1.45447390e-08] [-9.99999928e-01 1.14987150e-07 1.26562032e-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=12.661932208836348,0.383628990831729,0.3639749412029076,79.25759681959246,0.9164463567850695,0.37578809597165264,0.7160831249664359,0.01940113907941976,0.3997768140662754,0.9183356258381188,0.3600561975083276,0.7980180057796926,0.9119642399344277,0.22454155260051523 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037098695254269344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6646,0.38358101,0.99837342,159.01,0.66634299,0.14516702,0.46616058,0.019362054,0.50978995,0.6682686,0.36004941,0.2728126,0.16222318,0.22477219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01012 -1.21447 -4.54298] (Cartesian), [ 2.36774686e-06 -4.99999331e-01 -9.99996188e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.664593494977403,0.383578319768311,0.3640061482051491,79.25282071783694,0.9163421398005275,0.37580648168425634,0.7161597350422331,0.019365865510204472,0.3997420519510049,0.918267752966917,0.36005322355627056,0.7980419262091765,0.9122223343253754,0.22477600460930658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.90166662e-07 -1.00000003e+00 -2.83248591e-08] [-9.99999447e-01 3.90166662e-07 6.40231472e-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=12.664593494977403,0.383578319768311,0.3640061482051491,79.25282071783694,0.9163421398005275,0.37580648168425634,0.7161597350422331,0.019365865510204472,0.3997420519510049,0.918267752966917,0.36005322355627056,0.7980419262091765,0.9122223343253754,0.22477600460930658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037092155442411297 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6673,0.38352293,0.99834219,159.0076,0.66624141,0.14516275,0.46624325,0.019332278,0.50976495,0.6681987,0.36005448,0.27309781,0.16249795,0.22502768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16684 -1.21455 -0.0111515] (Cartesian), [-4.22907477e-06 -5.00000894e-01 -1.25600158e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.667265522766135,0.3835265311835145,0.3640426635689691,79.24798619446541,0.9162430752092767,0.3758279133422686,0.7162449195872723,0.019319718361581195,0.3997079120801377,0.9182003705731258,0.360041915540644,0.7980675682567802,0.9124996198737401,0.2250151188498497 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.86898093e-17 -1.63810832e-17] [ 0.00000000e+00 1.00000000e+00 -4.34371966e-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=12.667265522766135,0.3835265311835145,0.3640426635689691,79.24798619446541,0.9162430752092767,0.3758279133422686,0.7162449195872723,0.019319718361581195,0.3997079120801377,0.9182003705731258,0.360041915540644,0.7980675682567802,0.9124996198737401,0.2250151188498497 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037085437915751734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6699,0.3834758,0.99832674,159.0049,0.66613961,0.14515736,0.4663298,0.019300128,0.50973895,0.66812331,0.36006024,0.27339838,0.16278919,0.22529891 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.92475 -1.21465 -2.3012 ] (Cartesian), [-0.49999491 -0.99999601 -0.4999871 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.669942628714024,0.38347366256864274,0.36408562826073027,79.24313550477322,0.5838598412074147,0.3758617694750548,0.783669647051388,0.019313032624718174,0.8996832499513001,0.08187614372251192,0.3600731439718363,0.2981040086322668,0.08721026154665358,0.2253118135041401 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.80957522e-07 9.99999892e-01 -3.32242085e-08] [ 1.00000046e+00 3.80957522e-07 5.70504243e-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=12.669942628714024,0.38347366256864274,0.36408562826073027,79.24313550477322,0.5838598412074147,0.3758617694750548,0.783669647051388,0.019313032624718174,0.8996832499513001,0.08187614372251192,0.3600731439718363,0.2981040086322668,0.08721026154665358,0.2253118135041401 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003707851405460286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6726,0.38341777,0.99830343,159.0017,0.66603771,0.14515054,0.46642093,0.019265094,0.50971168,0.66804139,0.36006677,0.2737171,0.16310004,0.22558882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.92701 -1.21472 -2.30256] (Cartesian), [-0.5000005 -0.99999521 -0.4999961 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.672622081711683,0.3834195798561798,0.3641363302421064,79.23827429755467,0.5839649366488706,0.3758875933608026,0.7835817202289138,0.019268998503623624,0.8996470554987115,0.08196125978119873,0.360070678223785,0.29813042229612297,0.08690260832027068,0.2255927248696319 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.67948462e-07 9.99999800e-01 -5.21858697e-08] [ 1.00000065e+00 5.67948462e-07 8.24833031e-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=12.672622081711683,0.3834195798561798,0.3641363302421064,79.23827429755467,0.5839649366488706,0.3758875933608026,0.7835817202289138,0.019268998503623624,0.8996470554987115,0.08196125978119873,0.360070678223785,0.29813042229612297,0.08690260832027068,0.2255927248696319 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003707134416630342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6753,0.38336765,0.99828012,158.998,0.66593586,0.14514189,0.46651758,0.019226471,0.50968279,0.66795154,0.36007418,0.27405777,0.16343482,0.22590141 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16881 -1.21482 -0.0116593] (Cartesian), [ 1.18291557e-06 -5.00001362e-01 -6.06887388e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.675300317825483,0.383364113137963,0.36419652819550935,79.23341051153955,0.9159345850121614,0.3759153339973673,0.71651630333151,0.019220402284282123,0.39960852000491065,0.9179502658693044,0.36006810904055153,0.7981562626467154,0.9134335436680221,0.22589534588008076 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.93674848e-17 1.94575804e-17] [0.00000000e+00 1.00000000e+00 1.34468271e-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=12.675300317825483,0.383364113137963,0.36419652819550935,79.23341051153955,0.9159345850121614,0.3759153339973673,0.71651630333151,0.019220402284282123,0.39960852000491065,0.9179502658693044,0.36006810904055153,0.7981562626467154,0.9134335436680221,0.22589534588008076 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037063873246511885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.678,0.38330967,0.99826471,158.9936,0.66583423,0.14513086,0.46662107,0.01918329,0.50965176,0.66785181,0.36008261,0.27442573,0.16379959,0.22624233 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16949 -1.2149 -0.0118415] (Cartesian), [ 9.65625388e-07 -5.00003587e-01 -2.94743948e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.677971848870657,0.38330703164013363,0.3642686936252512,79.22856063541464,0.9158319553312608,0.3759462590118323,0.7166187900024346,0.01918034264397339,0.39956783674201213,0.9178495302454281,0.36007966139748526,0.7981820836332321,0.9137973140157796,0.22623938590780468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.08533072e-17 -3.57706128e-19] [ 0.00000000e+00 1.00000000e+00 -3.57706128e-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=12.677971848870657,0.38330703164013363,0.3642686936252512,79.22856063541464,0.9158319553312608,0.3759462590118323,0.7166187900024346,0.01918034264397339,0.39956783674201213,0.9178495302454281,0.36007966139748526,0.7981820836332321,0.9137973140157796,0.22623938590780468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037056019345987185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6806,0.38324685,0.99824929,158.9883,0.66573315,0.1451166,0.46673336,0.019134095,0.50961778,0.66773929,0.36009224,0.27482895,0.16420341,0.22661999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.93369 -1.21495 -2.30716] (Cartesian), [-0.49999864 -0.99999603 -0.50000699] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.680627207969817,0.3832480282330215,0.36435658555204353,79.22374681868749,0.584268153163093,0.3759851684271167,0.7832679428857802,0.019127105427082736,0.8995282057087,0.0822620151679176,0.3600852554105858,0.2982116264498449,0.08579789053488793,0.22661300264318518 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.71315477e-17 -3.60000418e-17] [ 0.00000000e+00 -1.00000000e+00 5.23699878e-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=12.680627207969817,0.3832480282330215,0.36435658555204353,79.22374681868749,0.584268153163093,0.3759851684271167,0.7832679428857802,0.019127105427082736,0.8995282057087,0.0822620151679176,0.3600852554105858,0.2982116264498449,0.08579789053488793,0.22661300264318518 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003704763936952719 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6832,0.38318405,0.99824177,158.9818,0.66563309,0.14509773,0.46685762,0.019076455,0.50957896,0.66760939,0.36010284,0.27528102,0.16466148,0.22704872 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.93586 -1.215 -2.30892] (Cartesian), [-0.4999981 -0.999993 -0.49999232] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.683245430232777,0.38318658970491004,0.36446709653541765,79.21902284838836,0.5843694614243945,0.3760257223600647,0.7831449291106953,0.019084137106518684,0.8994805686699128,0.0823931641861652,0.3601105254557817,0.2982367462400253,0.0853410739382042,0.2270563981694247 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.61833325e-07 -1.00000058e+00 -9.12495691e-08] [-9.99999443e-01 7.61833325e-07 8.99045532e-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=12.683245430232777,0.38318658970491004,0.36446709653541765,79.21902284838836,0.5843694614243945,0.3760257223600647,0.7831449291106953,0.019084137106518684,0.8994805686699128,0.0823931641861652,0.3601105254557817,0.2982367462400253,0.0853410739382042,0.2270563981694247 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003703847652167222 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6858,0.38312129,0.99823425,158.9733,0.66553476,0.14507178,0.4669997,0.019005957,0.50953238,0.66745345,0.36011458,0.27580673,0.16520186,0.22755476 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17144 -1.21505 -0.0125502] (Cartesian), [-8.96251791e-07 -5.00000534e-01 -9.08353411e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.685791587201845,0.3831218167774662,0.3646123367222944,79.21450860663563,0.9155349443542677,0.37606511039338564,0.7169998767899609,0.01899687386453297,0.39941708237682616,0.9174536269033522,0.3601055001930311,0.7982512593570714,0.9152020424172056,0.22754567325956776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.70085476e-18 1.46856631e-18] [0.00000000e+00 1.00000000e+00 1.80543451e-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=12.685791587201845,0.3831218167774662,0.3646123367222944,79.21450860663563,0.9155349443542677,0.37606511039338564,0.7169998767899609,0.01899687386453297,0.39941708237682616,0.9174536269033522,0.3601055001930311,0.7982512593570714,0.9152020424172056,0.22754567325956776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00370279532508651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6882,0.38304882,0.99825034,158.9613,0.66544137,0.14503307,0.46717337,0.018912591,0.50947181,0.66725143,0.3601281,0.27646276,0.16588812,0.22819779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.94017 -1.21505 -2.31364] (Cartesian), [-0.50000241 -0.99999889 -0.49999469] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.688191897192256,0.3830517628300552,0.36481935438438245,79.21023567206065,0.584560388524941,0.3761198298213302,0.7828283938189936,0.018917901429057027,0.8993430589343072,0.08275032990791792,0.36013341113592046,0.2982643217170353,0.08411363899207057,0.22820310367107877 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.08690881e-07 -1.00000042e+00 -7.69848512e-08] [-9.99999364e-01 7.08690881e-07 9.18466224e-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=12.688191897192256,0.3830517628300552,0.36481935438438245,79.21023567206065,0.584560388524941,0.3761198298213302,0.7828283938189936,0.018917901429057027,0.8993430589343072,0.08275032990791792,0.36013341113592046,0.2982643217170353,0.08411363899207057,0.22820310367107877 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037013760981346533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6901,0.38296783,0.99829789,158.9398,0.66536199,0.14496,0.46743254,0.018757231,0.50937295,0.66692422,0.3601471,0.2774761,0.16697593,0.22921759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.9419 -1.21497 -2.31755] (Cartesian), [-0.49999779 -0.9999928 -0.49998557] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.690144269667451,0.3829687345368212,0.3651962101714731,79.20686686103639,0.5846405053629748,0.37620746874865696,0.7825699575447612,0.018771658233154298,0.8992305517790184,0.08307827723210012,0.36016152422518477,0.29826320489295677,0.08302656798167252,0.22923202005463583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.22348842e-07 -1.00000069e+00 -5.52376167e-08] [-1.00000050e+00 1.22348842e-07 -2.60497148e-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=12.690144269667451,0.3829687345368212,0.3651962101714731,79.20686686103639,0.5846405053629748,0.37620746874865696,0.7825699575447612,0.018771658233154298,0.8992305517790184,0.08307827723210012,0.36016152422518477,0.29826320489295677,0.08302656798167252,0.22923202005463583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036745522336572435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6909,0.38202964,0.99760458,158.3812,0.66459696,0.1457958,0.47291077,0.017915779,0.50824268,0.66051847,0.36128082,0.30905425,0.19829713,0.26177154 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17261 -1.21207 -0.0315562] (Cartesian), [-3.51520385e-06 -5.00002812e-01 -1.49203087e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6908521780427,0.38203004448776745,0.3746438301354804,78.83168055205999,0.9145973069222499,0.377876859596755,0.722911123814883,0.01790085825961052,0.3969587005343196,0.9105188230898329,0.36126590042360407,0.7972795508346258,0.9482974770061304,0.26175661689566976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.66260405e-17 -2.93598406e-17] [ 0.00000000e+00 -1.00000000e+00 -4.22404838e-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=12.6908521780427,0.38203004448776745,0.3746438301354804,78.83168055205999,0.9145973069222499,0.377876859596755,0.722911123814883,0.01790085825961052,0.3969587005343196,0.9105188230898329,0.36126590042360407,0.7972795508346258,0.9482974770061304,0.26175661689566976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003673842623860821 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6945,0.38194494,0.997558,158.3803,0.66439507,0.14581623,0.47297529,0.017922102,0.50819152,0.66050171,0.36123313,0.3093379,0.19851501,0.26199609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17349 -1.21215 -0.0317517] (Cartesian), [ 4.07686660e-07 -5.00004747e-01 -6.99786977e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.694459373701555,0.38194222136801625,0.37465152160195647,78.82383544699113,0.9143924953731511,0.3778919611482041,0.7229727090630497,0.017915104206362775,0.39695621853278795,0.9104991284639387,0.36122612993515646,0.797339646436152,0.9485124276411252,0.2619890908439224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 3.6580819e-17 1.5367131e-17] [0.0000000e+00 1.0000000e+00 2.6532979e-18] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.694459373701555,0.38194222136801625,0.37465152160195647,78.82383544699113,0.9143924953731511,0.3778919611482041,0.7229727090630497,0.017915104206362775,0.39695621853278795,0.9104991284639387,0.36122612993515646,0.797339646436152,0.9485124276411252,0.2619890908439224 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036731266092699154 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6981,0.3818524,0.99751144,158.3793,0.66419073,0.14583833,0.4730396,0.017929878,0.5081405,0.6604859,0.36118502,0.30962007,0.19872768,0.26221746 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96095 -1.2122 -2.43394] (Cartesian), [-0.49999805 -0.9999968 -0.4999982 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.698124301830395,0.3818526340983683,0.3746583000032224,78.81579455304121,0.5858099012857311,0.3779110262505647,0.7769610281884844,0.01793167867549461,0.8969580530140799,0.0895147253985332,0.3611868232523876,0.29740519134607424,0.051272946881449184,0.2622192582854046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.67469123e-07 1.00000017e+00 3.15836733e-08] [ 9.99999768e-01 -2.67469123e-07 -3.62705399e-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=12.698124301830395,0.3818526340983683,0.3746583000032224,78.81579455304121,0.5858099012857311,0.3779110262505647,0.7769610281884844,0.01793167867549461,0.8969580530140799,0.0895147253985332,0.3611868232523876,0.29740519134607424,0.051272946881449184,0.2622192582854046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036724035147024997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7018,0.38176479,0.99746493,158.3784,0.66398371,0.14586247,0.47310375,0.017939427,0.50808985,0.66047105,0.36113681,0.30990143,0.19893535,0.26243623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96398 -1.21228 -2.43527] (Cartesian), [-0.49999195 -0.99999674 -0.4999786 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.701848551144794,0.38176124687525914,0.3746643020255441,78.80753564542059,0.5860138922336677,0.37792869708567367,0.7768938546789967,0.017960826015863685,0.8969586902894913,0.08952655912123686,0.3611582090997565,0.2974708560485131,0.05106225549606781,0.26245762822191754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.03558394e-17 3.03769856e-17] [ 0.00000000e+00 -1.00000000e+00 6.08174431e-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=12.701848551144794,0.38176124687525914,0.3746643020255441,78.80753564542059,0.5860138922336677,0.37792869708567367,0.7768938546789967,0.017960826015863685,0.8969586902894913,0.08952655912123686,0.3611582090997565,0.2974708560485131,0.05106225549606781,0.26245762822191754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036716723337277117 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7056,0.38166635,0.99741059,158.3776,0.66377395,0.14588886,0.47316771,0.017950917,0.50803954,0.66045717,0.36108856,0.31018246,0.19913801,0.26265279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96713 -1.21232 -2.4367 ] (Cartesian), [-0.49999784 -0.99999228 -0.49997453] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.705640924669853,0.38166779087662306,0.37466939845376634,78.79900619122756,0.5862288242377609,0.37794288682876376,0.7768350698783189,0.017976384322630823,0.8969559187844547,0.08954560932680897,0.3611140321733348,0.29753460808255827,0.05086476686700694,0.26267826034671593 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.08555626e-17 -1.91929603e-18] [ 0.00000000e+00 1.00000000e+00 -1.34734653e-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=12.705640924669853,0.38166779087662306,0.37466939845376634,78.79900619122756,0.5862288242377609,0.37794288682876376,0.7768350698783189,0.017976384322630823,0.8969559187844547,0.08954560932680897,0.3611140321733348,0.29753460808255827,0.05086476686700694,0.26267826034671593 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036709315090127977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7095,0.38157284,0.99734844,158.3767,0.66356158,0.14591759,0.47323137,0.017964435,0.50798941,0.66044439,0.36104024,0.31046368,0.19933557,0.26286761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.97041 -1.2124 -2.43831] (Cartesian), [-0.49999749 -0.99999816 -0.50000151] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.709522398922017,0.38157165162541185,0.3746729699944957,78.79009296975319,0.5864380779350451,0.37795533087266775,0.7767682913349556,0.017962924035223038,0.8969513462416283,0.08955527058394595,0.3610387286519485,0.29759824766692633,0.05066409467972114,0.2628660942646266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.61180150e-16 -1.25773937e-17] [ 0.00000000e+00 -1.00000000e+00 -1.25773937e-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=12.709522398922017,0.38157165162541185,0.3746729699944957,78.79009296975319,0.5864380779350451,0.37795533087266775,0.7767682913349556,0.017962924035223038,0.8969513462416283,0.08955527058394595,0.3610387286519485,0.29759824766692633,0.05066409467972114,0.2628660942646266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036701800234339495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7135,0.38147638,0.99728635,158.376,0.66334646,0.14594905,0.47329484,0.017980301,0.5079395,0.66043264,0.36099214,0.3107458,0.19952815,0.26308119 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17822 -1.21247 -0.0330018] (Cartesian), [ 2.72968274e-07 -5.00002575e-01 -4.41599839e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.713490451230308,0.3814729242266292,0.37467551345529715,78.7807637548447,0.9133450340117377,0.37796759957842485,0.7232934141196941,0.017975885018683524,0.3969462148764311,0.9104312188253344,0.36098772149424785,0.7976634569390224,0.9495267271443547,0.26307677416540964 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.81794489e-07 1.00000064e+00 6.74130709e-08] [ 1.00000022e+00 -2.81794489e-07 -4.31783155e-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=12.713490451230308,0.3814729242266292,0.37467551345529715,78.7807637548447,0.9133450340117377,0.37796759957842485,0.7232934141196941,0.017975885018683524,0.3969462148764311,0.9104312188253344,0.36098772149424785,0.7976634569390224,0.9495267271443547,0.26307677416540964 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036694167919338215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7176,0.38136913,0.99722432,158.3752,0.66312852,0.14598376,0.47335807,0.017998959,0.50789015,0.66042201,0.36094449,0.31102959,0.19971557,0.26329417 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.61873 1.21253 -2.37491] (Cartesian), [-5.00003280e-01 -2.29991636e-06 -5.00008759e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.717560268856479,0.3813711424979253,0.37467661052782153,78.77092774082286,0.5868719698800149,0.3779820109107688,0.7766424247053669,0.017990200056165362,0.8969428683191265,0.08957847528038333,0.36093572980967337,0.29773263085334833,0.05028491822960541,0.2632854099893167 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.38987949e-17 -1.18491763e-17] [ 0.00000000e+00 1.00000000e+00 1.59063993e-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=12.717560268856479,0.3813711424979253,0.37467661052782153,78.77092774082286,0.5868719698800149,0.3779820109107688,0.7766424247053669,0.017990200056165362,0.8969428683191265,0.08957847528038333,0.36093572980967337,0.29773263085334833,0.05028491822960541,0.2632854099893167 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003668640554410412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7217,0.3812698,0.99716233,158.3746,0.66290767,0.14602238,0.47342105,0.018020977,0.50784171,0.66041255,0.36089771,0.31131604,0.1998977,0.26350732 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.4203 1.2126 -4.78526] (Cartesian), [-0.99999266 -0.49998934 -0.99997958] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.721742889856415,0.381265978003422,0.3746761314046755,78.76049479789381,0.9129093307987309,0.37801040623740323,0.7234227098111541,0.018041393287079766,0.3969529972855246,0.9104142153780119,0.3609181232950678,0.7978177194964431,0.9498993622404156,0.26352773387974193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.92849899e-17 -1.14195317e-17] [ 0.00000000e+00 -1.00000000e+00 -2.65564033e-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=12.721742889856415,0.381265978003422,0.3746761314046755,78.76049479789381,0.9129093307987309,0.37801040623740323,0.7234227098111541,0.018041393287079766,0.3969529972855246,0.9104142153780119,0.3609181232950678,0.7978177194964431,0.9498993622404156,0.26352773387974193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036678499498700562 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7261,0.38115369,0.99708473,158.3739,0.6626838,0.1460657,0.47348375,0.018047013,0.50779462,0.66040433,0.36085227,0.31160616,0.20007426,0.26372141 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.62159 1.21265 -2.37699] (Cartesian), [-5.00002423e-01 -4.90863723e-06 -5.00008360e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.726051298318804,0.3811570455007535,0.37467387624766546,78.74936466506661,0.5873149584877346,0.3780150169627261,0.7765150055836806,0.018038653102847357,0.8969386861269768,0.08959442491963547,0.3608439091569071,0.29788108167756766,0.04992449412948586,0.26371304834870135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.91463601e-17 -6.25269970e-18] [ 0.00000000e+00 -1.00000000e+00 -8.59974790e-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=12.726051298318804,0.3811570455007535,0.37467387624766546,78.74936466506661,0.5873149584877346,0.3780150169627261,0.7765150055836806,0.018038653102847357,0.8969386861269768,0.08959442491963547,0.3608439091569071,0.29788108167756766,0.04992449412948586,0.26371304834870135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036670431627500006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7305,0.38104552,0.99700719,158.3734,0.66245682,0.14611475,0.47354615,0.018077968,0.50774948,0.66039746,0.36080879,0.3119014,0.20024493,0.26393758 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18244 -1.21272 -0.0342343] (Cartesian), [ 3.09701101e-07 -4.99999745e-01 -2.06809590e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.730503177492745,0.3810438125784951,0.37466958045895016,78.7373902978902,0.9124567956629901,0.3780370598673053,0.7235461177140294,0.018075900068203588,0.3969409727619273,0.9103974301761066,0.3608067188739603,0.7979641051008626,0.9502449031214715,0.26393550786528786 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.21610788e-16 1.64022394e-17] [ 0.00000000e+00 -1.00000000e+00 -1.84089248e-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=12.730503177492745,0.3810438125784951,0.37466958045895016,78.7373902978902,0.9124567956629901,0.3780370598673053,0.7235461177140294,0.018075900068203588,0.3969409727619273,0.9103974301761066,0.3608067188739603,0.7979641051008626,0.9502449031214715,0.26393550786528786 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003666218149627566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7351,0.38092359,0.99692189,158.3729,0.6622267,0.14617084,0.47360816,0.018114961,0.50770704,0.66039206,0.36076807,0.31220342,0.20040916,0.26415708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.99178 -1.21277 -2.44836] (Cartesian), [-0.50000118 -0.99999565 -0.50000275] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.735119255772021,0.38092565560535085,0.37466291161267884,78.72439591759613,0.5877760654290914,0.37805746261327,0.7763946038157115,0.018112207417903647,0.8969405500417271,0.08961070680263925,0.3607653176856771,0.2980479260728299,0.049593601314197204,0.2641543288334456 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.94544718e-08 1.00000038e+00 2.35162392e-08] [ 1.00000047e+00 5.94544717e-08 3.87304850e-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=12.735119255772021,0.38092565560535085,0.37466291161267884,78.72439591759613,0.5877760654290914,0.37805746261327,0.7763946038157115,0.018112207417903647,0.8969405500417271,0.08961070680263925,0.3607653176856771,0.2980479260728299,0.049593601314197204,0.2641543288334456 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036653722161184145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7399,0.38080362,0.99683671,158.3724,0.66199333,0.14623577,0.47366969,0.018159534,0.50766836,0.66038833,0.36073122,0.31251449,0.20056623,0.26438167 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.99578 -1.21285 -2.45023] (Cartesian), [-0.49999558 -0.99999698 -0.4999809 ] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.73992796960512,0.38080171585637884,0.3746533809420987,78.7101446823774,0.588005966629533,0.37807995680778816,0.7763296098648947,0.0181786302825806,0.8969408599704536,0.08961096579557662,0.36075031604399044,0.29813654521033817,0.049433067929258355,0.2644007673738158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.47435010e-07 1.00000043e+00 5.72228583e-08] [ 9.99999914e-01 -3.47435010e-07 -3.18008514e-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=12.73992796960512,0.38080171585637884,0.3746533809420987,78.7101446823774,0.588005966629533,0.37807995680778816,0.7763296098648947,0.0181786302825806,0.8969408599704536,0.08961096579557662,0.36075031604399044,0.29813654521033817,0.049433067929258355,0.2644007673738158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003664501890903444 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.745,0.38066693,0.99672028,158.3721,0.66175675,0.14631199,0.47373061,0.018213801,0.50763487,0.66038652,0.36069979,0.31283767,0.2007151,0.26461368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18609 -1.2129 -0.0355037] (Cartesian), [-4.55410319e-06 -5.00000695e-01 -1.42258409e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.744964174875546,0.38067093653148953,0.37464049899068613,78.6943112652603,0.911758674909159,0.37809556182572845,0.7237325378223115,0.018199574931586415,0.39693245674525657,0.9103884472330294,0.3606855639218236,0.7982213604432618,0.9507170319801103,0.2645994572629935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.16796163e-17 1.91347800e-17] [ 0.00000000e+00 1.00000000e+00 -8.62079561e-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=12.744964174875546,0.38067093653148953,0.37464049899068613,78.6943112652603,0.911758674909159,0.37809556182572845,0.7237325378223115,0.018199574931586415,0.39693245674525657,0.9103884472330294,0.3606855639218236,0.7982213604432618,0.9507170319801103,0.2645994572629935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036636023129112774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7503,0.38053222,0.996604,158.3719,0.66151696,0.14640315,0.47379058,0.018280926,0.50760896,0.66038709,0.36067611,0.31317723,0.20085395,0.26485642 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18739 -1.21297 -0.0359766] (Cartesian), [-1.29993706e-06 -5.00000621e-01 -8.99645488e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.750289382807745,0.38053148768186407,0.37462280183991864,78.67641021388043,0.9115173041410634,0.37812126758486286,0.7237909145259742,0.018271929198754755,0.3969318928083949,0.9103874285949127,0.360667115199085,0.7983198515951437,0.9508542920204209,0.26484741993698435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.07710293e-16 8.26239371e-18] [0.00000000e+00 1.00000000e+00 1.73969732e-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=12.750289382807745,0.38053148768186407,0.37462280183991864,78.67641021388043,0.9115173041410634,0.37812126758486286,0.7237909145259742,0.018271929198754755,0.3969318928083949,0.9103874285949127,0.360667115199085,0.7983198515951437,0.9508542920204209,0.26484741993698435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036626664433708207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.756,0.38037786,0.99647225,158.3718,0.66127422,0.14651479,0.47384928,0.018365678,0.50759392,0.66039056,0.36066374,0.31353986,0.2009803,0.26511499 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63191 1.21303 -2.38425] (Cartesian), [-4.99999920e-01 -1.24110412e-06 -5.00001147e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.755976393083237,0.38038113790832256,0.3745992940788173,78.65571771690256,0.5887251168309962,0.3781485307220771,0.7761500608929777,0.018364530873063556,0.8969296059253262,0.08960877888008022,0.36066258945255525,0.2984242919361231,0.04901904018855637,0.26511384092956924 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.60226700e-17 3.78196121e-17] [0.00000000e+00 1.00000000e+00 7.68738145e-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=12.755976393083237,0.38038113790832256,0.3745992940788173,78.65571771690256,0.5887251168309962,0.3781485307220771,0.7761500608929777,0.018364530873063556,0.8969296059253262,0.08960877888008022,0.36066258945255525,0.2984242919361231,0.04901904018855637,0.26511384092956924 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003661682633875388 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7622,0.38021658,0.99630158,158.372,0.66102904,0.14665659,0.47390591,0.018476464,0.50759612,0.66039802,0.36066913,0.31393695,0.2010895,0.26539824 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19036 -1.2131 -0.0372354] (Cartesian), [-6.60970715e-07 -5.00003142e-01 -1.06312511e-05] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.762171999530624,0.38021552481521154,0.37456670681340976,78.63095909311053,0.911027802397435,0.37817822972918935,0.7239046704489911,0.018465832519002356,0.39692508279024774,0.9103967818101173,0.36065850118515663,0.7985368130580539,0.951088254920916,0.26538760925863913 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.90486222e-07 -1.00000073e+00 -9.04231003e-08] [-1.00000000e+00 4.90486222e-07 3.61447667e-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=12.762171999530624,0.38021552481521154,0.37456670681340976,78.63095909311053,0.911027802397435,0.37817822972918935,0.7239046704489911,0.018465832519002356,0.39692508279024774,0.9103967818101173,0.36065850118515663,0.7985368130580539,0.951088254920916,0.26538760925863913 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036606289805561406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7691,0.38002678,0.99609996,158.3726,0.66078254,0.14684734,0.47395906,0.018629573,0.50762757,0.66041142,0.36070471,0.3143903,0.20117226,0.26572294 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-10.0208 -1.21315 -2.46347] (Cartesian), [-0.49999771 -0.99999629 -0.49998382] (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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.769138413859416,0.38002671715228753,0.37451993792607896,78.59967999356759,0.5892181677595572,0.3782207662231907,0.7760416504315563,0.01864575099650212,0.8969258621007903,0.08958928521974746,0.3607208904878343,0.2986703623052136,0.0488284529002203,0.26573912093462093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.38159067e-07 -1.00000055e+00 -9.53182589e-08] [-9.99999446e-01 7.38159068e-07 9.56777599e-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=12.769138413859416,0.38002671715228753,0.37451993792607896,78.59967999356759,0.5892181677595572,0.3782207662231907,0.7760416504315563,0.01864575099650212,0.8969258621007903,0.08958928521974746,0.3607208904878343,0.2986703623052136,0.0488284529002203,0.26573912093462093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036594502615703304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7776,0.37978963,0.99579733,158.3739,0.66053849,0.14713566,0.47400526,0.018867258,0.50772016,0.66043553,0.36080334,0.31495728,0.20120555,0.26613367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64003 1.2132 -2.38958] (Cartesian), [-5.00001056e-01 -5.66565837e-06 -5.00003122e-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:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.777551554607673,0.37979457362023145,0.3744452614674974,78.55546222991315,0.5894592039209599,0.3782650381385593,0.7759924334456678,0.01886413599101311,0.8969134543354862,0.08956216198881307,0.3608002224922984,0.29882024459295664,0.048792140813468415,0.2661305482499423 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.49594005e-16 2.94985313e-17] [ 0.00000000e+00 -1.00000000e+00 8.44560109e-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=12.777551554607673,0.37979457362023145,0.3744452614674974,78.55546222991315,0.5894592039209599,0.3782650381385593,0.7759924334456678,0.01886413599101311,0.8969134543354862,0.08956216198881307,0.3608002224922984,0.29882024459295664,0.048792140813468415,0.2661305482499423 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