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=11.1697902089445,0.4016296474740228,0.46259632898739134,82.4936964843774,0.5930760763809215,0.390125847598757,0.8066159615728549,0.08021546973470461,0.40755911346993945,0.6112492253058628,0.42568978470402374,0.27874172369938255,0.09031418533569174,0.3078267130337571 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0007156027471768699 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1697902089445,0.4016296474740228,0.46259632898739134,82.4936964843774,0.5930760763809215,0.390125847598757,0.8066159615728549,0.08021546973470461,0.40755911346993945,0.6112492253058628,0.42568978470402374,0.27874172369938255,0.09031418533569174,0.3078267130337571 --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 0.004000839040710036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1686,0.40162599,0.46262737,82.4942,0.40689501,0.60986922,0.80662103,0.91978585,0.592442,0.61126394,0.5743106,0.72125957,0.090310071,0.69216644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15061e+01 -4.20044e-07 -2.56132e+00] (Cartesian), [-0.99999986 -1.00000005 -0.50000276] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.168630815466377,0.401622211801207,0.46262478514718247,82.49416907634901,0.4068949189957164,0.39013082057463744,0.19337887875671012,0.08021139242344799,0.4075580434856261,0.3887359675833534,0.42568663808558815,0.27874046898353444,0.909689835501405,0.3078307929292339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.65221186e-16 -7.91471212e-18] [ 0.00000000e+00 -1.00000000e+00 1.18053469e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.168630815466377,0.401622211801207,0.46262478514718247,82.49416907634901,0.4068949189957164,0.39013082057463744,0.19337887875671012,0.08021139242344799,0.4075580434856261,0.3887359675833534,0.42568663808558815,0.27874046898353444,0.909689835501405,0.3078307929292339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000838355575996 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1685,0.40162063,0.46263151,82.4942,0.4068915,0.60986867,0.80662164,0.91978588,0.59244218,0.61126572,0.57431052,0.72125978,0.090309598,0.69216551 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37474e-01 -8.32659e-08 -2.56133e+00] (Cartesian), [-4.89399593e-07 -5.26526263e-07 -5.00007104e-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=11.168489391776207,0.40162129711534794,0.46262822840347434,82.49422443586616,0.40689147968944117,0.609868166703222,0.8066216174205075,0.9197787716766783,0.5924416731159154,0.6112657044985037,0.5743034119496953,0.7212592675780987,0.09030957933152513,0.6921584029449264 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.63382190e-17 4.74912454e-18] [ 0.00000000e+00 1.00000000e+00 1.55827754e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.168489391776207,0.40162129711534794,0.46262822840347434,82.49422443586616,0.40689147968944117,0.609868166703222,0.8066216174205075,0.9197787716766783,0.5924416731159154,0.6112657044985037,0.5743034119496953,0.7212592675780987,0.09030957933152513,0.6921584029449264 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000837621893258 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1683,0.40161887,0.46263084,82.4943,0.40688754,0.60986805,0.80662233,0.91978591,0.59244239,0.61126773,0.57431042,0.72126001,0.090309038,0.69216442 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15057e+01 4.15591e-07 -2.56125e+00] (Cartesian), [-0.99999243 -0.99999225 -0.49999445] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.168330579659909,0.4016202558272048,0.4626321208942994,82.49428782701503,0.40688763376412285,0.3901396081215578,0.1933777631650873,0.08021963580231883,0.4075652762926014,0.3887323596385519,0.4256951217196512,0.27874765624398834,0.9096910546213762,0.3078411201994653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.96139072e-18 -8.16935905e-18] [ 0.00000000e+00 1.00000000e+00 -1.31609248e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.168330579659909,0.4016202558272048,0.4626321208942994,82.49428782701503,0.40688763376412285,0.3901396081215578,0.1933777631650873,0.08021963580231883,0.4075652762926014,0.3887323596385519,0.4256951217196512,0.27874765624398834,0.9096910546213762,0.3078411201994653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000836849594617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1682,0.40161351,0.46263498,82.4944,0.40688307,0.60986735,0.80662313,0.91978593,0.59244263,0.61126999,0.57431031,0.72126026,0.090308393,0.69216317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74927e-01 -5.99084e-07 -5.12253e+00] (Cartesian), [-1.63465242e-06 -1.90178205e-06 -1.00000079e+00] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16815243059735,0.4016190638476422,0.46263650788493826,82.49435920436376,0.5931167930460213,0.39013088236976134,0.8066230004918514,0.08021327382315402,0.40755560479008324,0.6112698529465478,0.42568889454950565,0.2787379692190355,0.09030825987214011,0.30783603255701797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.55504328e-07 -9.99999949e-01 1.85105660e-08] [-1.00000032e+00 -2.55504328e-07 -3.46729245e-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=11.16815243059735,0.4016190638476422,0.46263650788493826,82.49435920436376,0.5931167930460213,0.39013088236976134,0.8066230004918514,0.08021327382315402,0.40755560479008324,0.6112698529465478,0.42568889454950565,0.2787379692190355,0.09030825987214011,0.30783603255701797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400083595496063 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.168,0.40161175,0.46264327,82.4944,0.40687808,0.60986656,0.80662399,0.91978597,0.59244288,0.61127252,0.57431019,0.72126056,0.09030766,0.6921618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.38631e-05 -7.19136e-07 -2.36970e-05] (Cartesian), [-1.69685477e-06 -2.01752198e-06 -4.62607120e-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=11.16795158722543,0.40161780413382137,0.46264145808863194,82.49444122833586,0.5931217548650023,0.3901315824678915,0.8066238289961354,0.08020940319378744,0.407555258948586,0.6112723630644052,0.42568518177000536,0.2787375873005167,0.09030749992063541,0.3078335780763479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.81595741e-17 -7.94608455e-18] [ 0.00000000e+00 1.00000000e+00 1.17733306e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16795158722543,0.40161780413382137,0.46264145808863194,82.49444122833586,0.5931217548650023,0.3901315824678915,0.8066238289961354,0.08020940319378744,0.407555258948586,0.6112723630644052,0.42568518177000536,0.2787375873005167,0.09030749992063541,0.3078335780763479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000834924901655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1677,0.40161358,0.46264674,82.4945,0.40687248,0.60986568,0.80662494,0.91978603,0.59244317,0.61127539,0.57431007,0.72126088,0.090306827,0.69216025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15051e+01 5.86606e-07 -2.56121e+00] (Cartesian), [-0.99999428 -0.99999402 -0.49999736] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.16772665781804,0.4016163537557461,0.4626470034954655,82.49453258805657,0.4068726149992826,0.3901401676087495,0.19337518739424175,0.08021660917976892,0.4075626777784309,0.38872474209757446,0.4256925702867749,0.27874496505757307,0.9096933035291386,0.30784238947986653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.31692884e-17 9.90621159e-18] [0.00000000e+00 1.00000000e+00 1.29508285e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16772665781804,0.4016163537557461,0.4626470034954655,82.49453258805657,0.4068726149992826,0.3901401676087495,0.19337518739424175,0.08021660917976892,0.4075626777784309,0.38872474209757446,0.4256925702867749,0.27874496505757307,0.9096933035291386,0.30784238947986653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000833821978276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1675,0.40161182,0.46265503,82.4946,0.40686624,0.60986469,0.80662603,0.91978607,0.5924435,0.61127856,0.5743099,0.72126125,0.090305934,0.69215854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37451e-01 -3.39937e-07 -2.56123e+00] (Cartesian), [-1.21915110e-06 -1.37073874e-06 -5.00005594e-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=11.167474032217863,0.40161478795346645,0.4626531893416574,82.4946356864389,0.4068661639460257,0.6098633974676271,0.8066259537949906,0.9197804767728781,0.5924422031644212,0.6112784795773172,0.5743043091543665,0.7212599569298466,0.09030585859170727,0.69215294733766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.12731471e-17 2.19865955e-18] [0.00000000e+00 1.00000000e+00 6.09277638e-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=11.167474032217863,0.40161478795346645,0.4626531893416574,82.4946356864389,0.4068661639460257,0.6098633974676271,0.8066259537949906,0.9197804767728781,0.5924422031644212,0.6112784795773172,0.5743043091543665,0.7212599569298466,0.09030585859170727,0.69215294733766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000832580331314 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1672,0.40161365,0.4626585,82.4948,0.40685919,0.60986358,0.80662725,0.91978613,0.59244386,0.61128213,0.57430974,0.72126166,0.090304912,0.6921566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37424e-01 1.93822e-07 -2.56116e+00] (Cartesian), [-2.11774407e-07 -1.25341048e-07 -4.99996945e-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=11.167190987129219,0.40161297038399096,0.4626601520518093,82.49475071730406,0.40685923497514687,0.6098634146312474,0.8066272963284971,0.9197891819674535,0.5924436951756191,0.6112821768755146,0.5743127939179331,0.7212614948483917,0.09030495497107363,0.6921596541005217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.71136612e-17 -5.50368600e-18] [ 0.00000000e+00 1.00000000e+00 4.48016326e-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=11.167190987129219,0.40161297038399096,0.4626601520518093,82.49475071730406,0.40685923497514687,0.6098634146312474,0.8066272963284971,0.9197891819674535,0.5924436951756191,0.6112821768755146,0.5743127939179331,0.7212614948483917,0.09030495497107363,0.6921596541005217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008311487770365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1669,0.40160653,0.46267093,82.4949,0.40685124,0.60986233,0.80662863,0.91978618,0.59244428,0.61128615,0.57430956,0.72126212,0.090303751,0.6921544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37431e-01 -6.01901e-07 -2.56119e+00] (Cartesian), [-8.30752069e-07 -1.09917397e-06 -5.00008407e-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=11.166873254006571,0.4016109276770264,0.46266799244352075,82.49487988254948,0.40685111047255773,0.6098613647724744,0.8066284919903395,0.9197777772976952,0.5924433122677799,0.6112860188421407,0.5743011575654933,0.7212611566034002,0.09030361649357803,0.6921459920095039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.07808752e-17 -1.12231780e-17] [ 0.00000000e+00 -1.00000000e+00 1.15403734e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.166873254006571,0.4016109276770264,0.46266799244352075,82.49487988254948,0.40685111047255773,0.6098613647724744,0.8066284919903395,0.9197777772976952,0.5924433122677799,0.6112860188421407,0.5743011575654933,0.7212611566034002,0.09030361649357803,0.6921459920095039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000829574760234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1665,0.40161196,0.46267855,82.495,0.40684238,0.60986093,0.80663017,0.91978625,0.59244474,0.61129065,0.57430936,0.72126264,0.090302469,0.69215196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15039e+01 4.40745e-07 -2.56113e+00] (Cartesian), [-0.99999803 -0.99999783 -0.50000331] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.166517140018037,0.4016086404135083,0.46267674788873575,82.49502423163602,0.40684247591346423,0.6098630043063658,0.806630267618231,0.919782944823134,0.5924468105461755,0.6112907491424162,0.5743060487691105,0.7212647093459299,0.09030256739304665,0.6921486482796844 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.38530632e-17 -1.57679433e-17] [ 0.00000000e+00 -1.00000000e+00 1.15522365e-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=11.166517140018037,0.4016086404135083,0.46267674788873575,82.49502423163602,0.40684247591346423,0.6098630043063658,0.806630267618231,0.919782944823134,0.5924468105461755,0.6112907491424162,0.5743060487691105,0.7212647093459299,0.09030256739304665,0.6921486482796844 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000827823189414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1661,0.40160844,0.46268617,82.4952,0.40683242,0.60985936,0.8066319,0.91978633,0.59244526,0.6112957,0.57430913,0.72126322,0.090301019,0.6921492 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15035e+01 -2.55751e-07 -2.56106e+00] (Cartesian), [-0.99999931 -0.99999942 -0.49999674] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.166117627259371,0.40160607007269716,0.46268658381180894,82.49518610261148,0.4068323595010791,0.3901412697801183,0.19336804643187427,0.08021692743487008,0.4075553765617188,0.38870424016170757,0.4256941283255298,0.27873741783440464,0.9096989240917629,0.30785405181924275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.72715825e-08 1.00000069e+00 4.77474935e-08] [ 1.00000055e+00 -9.72715827e-08 2.75001575e-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=11.166117627259371,0.40160607007269716,0.46268658381180894,82.49518610261148,0.4068323595010791,0.3901412697801183,0.19336804643187427,0.08021692743487008,0.4075553765617188,0.38870424016170757,0.4256941283255298,0.27873741783440464,0.9096989240917629,0.30785405181924275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000825894853695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1657,0.40160492,0.46269379,82.4954,0.40682126,0.60985761,0.80663384,0.91978642,0.59244584,0.61130136,0.57430887,0.72126387,0.090299408,0.69214613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37389e-01 4.84430e-07 -2.56101e+00] (Cartesian), [-1.41251587e-06 -1.19645352e-06 -4.99994599e-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=11.165669620611993,0.4016031868702414,0.46269760851308245,82.4953676628658,0.40682137118726946,0.6098563069147851,0.8066339499965162,0.9197918210184985,0.592444532975932,0.6113014711612801,0.5743142752519241,0.7212625637544137,0.09029951625755456,0.6921515327899319 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.92138404e-17 -1.57934007e-17] [ 0.00000000e+00 1.00000000e+00 -1.19004195e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.165669620611993,0.4016031868702414,0.46269760851308245,82.4953676628658,0.40682137118726946,0.6098563069147851,0.8066339499965162,0.9197918210184985,0.592444532975932,0.6113014711612801,0.5743142752519241,0.7212625637544137,0.09029951625755456,0.6921515327899319 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008236477758145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1652,0.40159603,0.46270555,82.4956,0.40680872,0.60985563,0.80663602,0.91978651,0.59244649,0.61130771,0.57430859,0.72126459,0.090297585,0.69214266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74736e-01 -4.60800e-07 -5.12193e+00] (Cartesian), [-1.45699611e-06 -1.66253007e-06 -9.99989417e-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=11.165167063573536,0.4015999562158039,0.46270998800076557,82.4955709757842,0.5931911729892008,0.39014280809949664,0.8066359163404391,0.08022407114540364,0.4075519469454738,0.6113076097570429,0.4257019931233157,0.27873384727744854,0.09029748256378821,0.3078679198948082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.27307082e-07 -1.00000031e+00 -3.24186025e-08] [-9.99999981e-01 2.27307082e-07 1.48961458e-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=11.165167063573536,0.4015999562158039,0.46270998800076557,82.4955709757842,0.5931911729892008,0.39014280809949664,0.8066359163404391,0.08022407114540364,0.4075519469454738,0.6113076097570429,0.4257019931233157,0.27873384727744854,0.09029748256378821,0.3078679198948082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008660465801855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1642,0.40161409,0.46274699,82.4975,0.40679155,0.60985166,0.80662795,0.91979003,0.59244437,0.61132494,0.57430773,0.72126752,0.090278951,0.69213217 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.17497e-05 4.57190e-07 -6.79642e-07] (Cartesian), [-2.04211961e-06 -1.83818405e-06 -1.32741369e-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=11.16415305815972,0.40161319468814394,0.46274878663660957,82.4975300665771,0.5932085491538746,0.390146404028358,0.8066280553381556,0.08020983810433657,0.4075536865112521,0.6113250391295579,0.42569213387189553,0.2787305426947475,0.09027905305239779,0.3078676990021425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.83496027e-16 7.59248278e-18] [ 0.00000000e+00 -1.00000000e+00 -1.62704717e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16415305815972,0.40161319468814394,0.46274878663660957,82.4975300665771,0.5932085491538746,0.390146404028358,0.8066280553381556,0.08020983810433657,0.4075536865112521,0.6113250391295579,0.42569213387189553,0.2787305426947475,0.09027905305239779,0.3078676990021425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000863167226313 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1635,0.4016124,0.46276705,82.4978,0.40677583,0.60984918,0.8066307,0.91979016,0.5924452,0.61133291,0.57430738,0.72126844,0.090276636,0.69212782 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15008e+01 -4.31306e-07 -2.56082e+00] (Cartesian), [-0.9999991 -0.99999929 -0.5000053 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.163521954761789,0.4016091289059327,0.4627642982599786,82.49778740828856,0.4067757331683799,0.3901516254793951,0.1933692014109833,0.08020453555931928,0.40755560519758816,0.3886669913632795,0.4256873190232129,0.27873236648269617,0.9097232674656619,0.30786688491490155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.29939148e-17 -4.14977271e-18] [ 0.00000000e+00 1.00000000e+00 -1.35810968e-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=11.163521954761789,0.4016091289059327,0.4627642982599786,82.49778740828856,0.4067757331683799,0.3901516254793951,0.1933692014109833,0.08020453555931928,0.40755560519758816,0.3886669913632795,0.4256873190232129,0.27873236648269617,0.9097232674656619,0.30786688491490155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000860128870333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1628,0.40160175,0.46277816,82.4981,0.40675815,0.60984639,0.80663379,0.9197903,0.59244612,0.61134185,0.574307,0.72126946,0.090274063,0.69212292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18373e+01 5.52992e-07 -5.12151e+00] (Cartesian), [-0.99999766 -0.99999741 -0.99998461] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.162813939883454,0.40160455419124963,0.46278175502608,82.4980741729852,0.593241968435006,0.6098488576297254,0.1933663341384404,0.9198056873567397,0.592448584253495,0.3886582720335817,0.5743223895882781,0.7212719240489525,0.9097260601999951,0.6921383074148626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.55453662e-16 -6.08363339e-18] [ 0.00000000e+00 -1.00000000e+00 -1.88601939e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.162813939883454,0.40160455419124963,0.46278175502608,82.4980741729852,0.593241968435006,0.6098488576297254,0.1933663341384404,0.9198056873567397,0.592448584253495,0.3886582720335817,0.5743223895882781,0.7212719240489525,0.9097260601999951,0.6921383074148626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000856748474017 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.162,0.40160366,0.46280237,82.4984,0.40673834,0.60984327,0.80663725,0.91979044,0.59244715,0.61135187,0.57430658,0.72127061,0.090271181,0.69211742 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14992e+01 -5.68816e-07 -2.56066e+00] (Cartesian), [-0.99999461 -0.99999487 -0.50000067] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.16202030388489,0.40159942550671324,0.4628013334184825,82.49839460463826,0.4067382119350861,0.3901619914777019,0.19336262418869044,0.08020888301095885,0.407558107331939,0.38864800245198056,0.4256927497164045,0.27873465671436826,0.9097286919965353,0.30788190487447853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.99593315e-08 -9.99999417e-01 3.82287982e-08] [-9.99999489e-01 -4.99593315e-08 2.78314265e-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=11.16202030388489,0.40159942550671324,0.4628013334184825,82.49839460463826,0.4067382119350861,0.3901619914777019,0.19336262418869044,0.08020888301095885,0.407558107331939,0.38864800245198056,0.4256927497164045,0.27873465671436826,0.9097286919965353,0.30788190487447853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000870368673668 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1611,0.40158228,0.46283968,82.4988,0.40670311,0.60983813,0.80664765,0.91978994,0.59244936,0.61136455,0.57431065,0.72127114,0.090270915,0.69210603 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14983e+01 -3.69533e-08 -2.56070e+00] (Cartesian), [-0.99999755 -0.99999756 -0.5000095 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.161107905204007,0.4015822602942684,0.4628356668093494,82.49883934935495,0.40670310579047997,0.609840577865566,0.8066476425049185,0.9197804367924696,0.592451800504207,0.6113645371455171,0.5743011509751315,0.7212735806793091,0.09027090630367116,0.6920965312779985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.36324811e-07 -1.00000019e+00 -1.99912333e-08] [-9.99999998e-01 1.36324811e-07 8.38100678e-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=11.161107905204007,0.4015822602942684,0.4628356668093494,82.49883934935495,0.40670310579047997,0.609840577865566,0.8066476425049185,0.9197804367924696,0.592451800504207,0.6113645371455171,0.5743011509751315,0.7212735806793091,0.09027090630367116,0.6920965312779985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008520723210155 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1602,0.40157882,0.46284117,82.4986,0.40669037,0.60983659,0.80665096,0.91978938,0.59245102,0.61137214,0.57430556,0.72127208,0.090275799,0.69210779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14974e+01 -3.93888e-08 -2.56049e+00] (Cartesian), [-0.99999948 -0.9999995 -0.49999316] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.160216178844424,0.40157784356994125,0.46284347714075247,82.49860368765985,0.4066903650484215,0.3901639224529925,0.19334903407104256,0.08021745019075488,0.40754949430636755,0.38862784765134756,0.42570127438167815,0.27872843157086713,0.9097241924066878,0.3078990455714612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.40586238e-07 -9.99999787e-01 5.16032823e-08] [-1.00000071e+00 -6.40586238e-07 -8.17238532e-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=11.160216178844424,0.40157784356994125,0.46284347714075247,82.49860368765985,0.4066903650484215,0.3901639224529925,0.19334903407104256,0.08021745019075488,0.40754949430636755,0.38862784765134756,0.42570127438167815,0.27872843157086713,0.9097241924066878,0.3078990455714612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000847486789377 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1591,0.4015736,0.46286887,82.4991,0.40666246,0.60983219,0.80665583,0.91978959,0.59245248,0.61138624,0.574305,0.72127369,0.090271705,0.69210001 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.25387 2.2406 -5.12093] (Cartesian), [-1.00000424e+00 3.23878830e-06 -9.99990963e-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=11.159099585635111,0.4015706163751854,0.4628710852747237,82.4990558601545,0.5933412774541194,0.6098316901920751,0.19334790331197302,0.9197986288858555,0.5924519781022792,0.3886174959993439,0.5743140347478306,0.7212731911518389,0.9097320333199153,0.6921090478188656 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.38942337e-07 1.00000035e+00 6.86069884e-09] [ 1.00000070e+00 2.38942337e-07 5.65927185e-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=11.159099585635111,0.4015706163751854,0.4628710852747237,82.4990558601545,0.5933412774541194,0.6098316901920751,0.19334790331197302,0.9197986288858555,0.5924519781022792,0.3886174959993439,0.5743140347478306,0.7212731911518389,0.9097320333199153,0.6921090478188656 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000842406548959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1578,0.40156662,0.46290487,82.4996,0.40663118,0.60982726,0.80666131,0.91978982,0.59245411,0.61140203,0.57430438,0.72127549,0.090267123,0.69209128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14949e+01 -3.92499e-07 -2.56032e+00] (Cartesian), [-0.9999934 -0.99999358 -0.50000171] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.15784892536244,0.4015625141659898,0.4629020415461503,82.49956035411665,0.4066310885293044,0.39017925507929596,0.1933386017183806,0.08020846889547606,0.4075523970799044,0.38859788505010173,0.42569390423293907,0.2787310223424875,0.9097327894773044,0.30790700491139766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.17839345e-18 1.07040087e-17] [ 0.00000000e+00 -1.00000000e+00 1.56986269e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.15784892536244,0.4015625141659898,0.4629020415461503,82.49956035411665,0.4066310885293044,0.39017925507929596,0.1933386017183806,0.08020846889547606,0.4075523970799044,0.38859788505010173,0.42569390423293907,0.2787310223424875,0.9097327894773044,0.30790700491139766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008367976895704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1564,0.40155426,0.46293607,82.5001,0.40659612,0.60982173,0.80666745,0.91979006,0.59245595,0.6114197,0.57430371,0.7212775,0.090261984,0.69208148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14935e+01 1.26118e-07 -2.56016e+00] (Cartesian), [-0.99999775 -0.99999769 -0.49999507] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.156448480556676,0.40155343362543455,0.4629367417208506,82.5001242871201,0.40659614949928313,0.3901805533556577,0.19333257534418025,0.08021486915029308,0.40754633031087684,0.3885803295097763,0.42570122259312426,0.278724780552839,0.9097380445610403,0.3079234522094856 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.28842293e-08 -9.99999717e-01 2.02833125e-08] [-9.99999794e-01 -5.28842293e-08 9.27617433e-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=11.156448480556676,0.40155343362543455,0.4629367417208506,82.5001242871201,0.40659614949928313,0.3901805533556577,0.19333257534418025,0.08021486915029308,0.40754633031087684,0.3885803295097763,0.42570122259312426,0.278724780552839,0.9097380445610403,0.3079234522094856 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000843010897509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1548,0.40154911,0.46297558,82.5013,0.40655764,0.60981499,0.80667228,0.919791,0.5924574,0.6114415,0.57430219,0.7212803,0.090252697,0.69206945 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74042e-01 -4.45029e-07 -5.12020e+00] (Cartesian), [-9.06326760e-07 -1.10503722e-06 -9.99987550e-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=11.154788119503548,0.40154688199865834,0.46297956493076414,82.50129415555774,0.5934422647622846,0.6098139860268326,0.19332761976331173,0.9198034508879775,0.5924563965299057,0.38855839631149064,0.574314637097695,0.7212792908606949,0.9097472035040943,0.692081899954673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.12548192e-17 -8.57239080e-18] [ 0.00000000e+00 1.00000000e+00 3.36203542e-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=11.154788119503548,0.40154688199865834,0.46297956493076414,82.50129415555774,0.5934422647622846,0.6098139860268326,0.19332761976331173,0.9198034508879775,0.5924563965299057,0.38855839631149064,0.574314637097695,0.7212792908606949,0.9097472035040943,0.692081899954673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000836282204354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.153,0.40153322,0.4630234,82.502,0.40651366,0.60980805,0.80668001,0.91979131,0.59245971,0.61146363,0.57430141,0.72128281,0.090246205,0.69205709 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14900e+01 6.11115e-07 -2.55983e+00] (Cartesian), [-1.00000024 -0.99999997 -0.49999742] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.15303396323162,0.4015354686705,0.4630231308443456,82.50200193986468,0.4065137935401052,0.3901918433597824,0.19332013093699307,0.08021127229808056,0.40754018771379297,0.388536505300825,0.42570117111650796,0.2787170863529378,0.9097539311253094,0.3079454868645064 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.55182461e-17 -2.41015097e-18] [ 0.00000000e+00 -1.00000000e+00 -6.29578082e-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=11.15303396323162,0.4015354686705,0.4630231308443456,82.50200193986468,0.4065137935401052,0.3901918433597824,0.19332013093699307,0.08021127229808056,0.40754018771379297,0.388536505300825,0.42570117111650796,0.2787170863529378,0.9097539311253094,0.3079454868645064 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000828889247843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1511,0.40152093,0.46306642,82.5028,0.40646442,0.60980028,0.80668867,0.91979163,0.5924623,0.61148837,0.57430057,0.72128562,0.090238944,0.69204323 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73823e-01 -1.17039e-07 -5.11952e+00] (Cartesian), [-1.59656581e-06 -1.64884560e-06 -9.99985022e-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=11.151071652081963,0.4015226859873571,0.4630719352122756,82.50278994544811,0.5935355542931516,0.3901980931033331,0.8066886442857124,0.08022334523629748,0.4075360802859478,0.6114883451304454,0.42571441247472097,0.278712760981628,0.09023891746158814,0.3079717521643235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.77465714e-16 1.13462565e-18] [ 0.00000000e+00 1.00000000e+00 1.13462565e-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=11.151071652081963,0.4015226859873571,0.4630719352122756,82.50278994544811,0.5935355542931516,0.3901980931033331,0.8066886442857124,0.08022334523629748,0.4075360802859478,0.6114883451304454,0.42571441247472097,0.278712760981628,0.09023891746158814,0.3079717521643235 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400081353906699 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1487,0.40151767,0.4631392,82.5032,0.40640768,0.60979075,0.80669587,0.91979155,0.5924644,0.61151789,0.57430045,0.72128866,0.090230323,0.69202684 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14855e+01 -4.25979e-07 -2.55958e+00] (Cartesian), [-0.99999304 -0.99999323 -0.50000573] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.148722514596809,0.4015143140987622,0.4631367413933383,82.50323468719012,0.40640758536317567,0.3902161108393154,0.19330403394999904,0.08020271289421776,0.4075424658823499,0.3884820111723645,0.4256938115302882,0.2787182017628871,0.9097695819541749,0.3079674281385314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.00380597e-07 1.00000032e+00 6.18528302e-08] [ 9.99999311e-01 -7.00380597e-07 -8.39287176e-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=11.148722514596809,0.4015143140987622,0.4631367413933383,82.50323468719012,0.40640758536317567,0.3902161108393154,0.19330403394999904,0.08020271289421776,0.4075424658823499,0.3884820111723645,0.4256938115302882,0.2787182017628871,0.9097695819541749,0.3079674281385314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000799373849354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1464,0.40150183,0.46317197,82.5045,0.40636081,0.60978392,0.80670448,0.9197923,0.59246739,0.61154336,0.57429369,0.72129219,0.090231462,0.6920229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73544e-01 -2.67430e-07 -5.11856e+00] (Cartesian), [-1.80277995e-06 -1.92229323e-06 -9.99990695e-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=11.146365875060637,0.4015047103559604,0.46317611886021254,82.50451161720817,0.5936391343637548,0.39021421906623965,0.8067044206406475,0.0802170078204889,0.4075307485711064,0.611543299479326,0.4257156186848583,0.27870594992163733,0.09023140213341291,0.30798640774202357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.12527398e-16 -1.50362353e-17] [ 0.00000000e+00 -1.00000000e+00 1.54828906e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.146365875060637,0.4015047103559604,0.46317611886021254,82.50451161720817,0.5936391343637548,0.39021421906623965,0.8067044206406475,0.0802170078204889,0.4075307485711064,0.611543299479326,0.4257156186848583,0.27870594992163733,0.09023140213341291,0.30798640774202357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000790007632104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1436,0.40148605,0.46324348,82.5056,0.40629183,0.60977302,0.80671668,0.91979273,0.59247102,0.61157788,0.57429271,0.72129608,0.090221157,0.69200326 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14803e+01 2.89432e-07 -2.55890e+00] (Cartesian), [-0.99999964 -0.99999951 -0.49999444] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.143626164214995,0.4014867419537485,0.46324463214246286,82.50561089402751,0.40629189625759743,0.3902274031820989,0.19328338708873566,0.08021282732342216,0.40752940259180837,0.38842218585509847,0.42571284431256595,0.27870434430815516,0.9097789074188173,0.3080023034107744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.83991629e-18 1.82029013e-17] [ 0.00000000e+00 -1.00000000e+00 1.82029013e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.143626164214995,0.4014867419537485,0.46324463214246286,82.50561089402751,0.40629189625759743,0.3902274031820989,0.19328338708873566,0.08021282732342216,0.40752940259180837,0.38842218585509847,0.42571284431256595,0.27870434430815516,0.9097789074188173,0.3080023034107744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000789265545471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1405,0.40145415,0.46333648,82.5067,0.40620116,0.60975869,0.80673401,0.91979304,0.59247535,0.61162263,0.57429567,0.72130034,0.09020749,0.69197295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73200e-01 -5.36829e-07 -5.11771e+00] (Cartesian), [-6.05445804e-07 -8.45506813e-07 -9.99997482e-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=11.140484894762201,0.40145811699116785,0.4633379546997836,82.50670904737161,0.5937987205339451,0.3902405842934027,0.8067338925940739,0.08020947337352702,0.407523922939969,0.6116225080520215,0.4257068512877269,0.2786989340635866,0.09020737031182223,0.30802956934831327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.49621051e-17 7.72938423e-18] [0.00000000e+00 1.00000000e+00 1.91253541e-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=11.140484894762201,0.40145811699116785,0.4633379546997836,82.50670904737161,0.5937987205339451,0.3902405842934027,0.8067338925940739,0.08020947337352702,0.407523922939969,0.6116225080520215,0.4257068512877269,0.2786989340635866,0.09020737031182223,0.30802956934831327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000778588172471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1371,0.40143305,0.46342405,82.5081,0.40611496,0.60974507,0.80674936,0.91979354,0.59247992,0.61166559,0.57429465,0.72130516,0.090194566,0.69194821 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22816e-05 -2.48550e-07 -7.53828e-06] (Cartesian), [-9.58153253e-07 -1.06934098e-06 -1.47316689e-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=11.137072469277179,0.40143556693677507,0.4634236563893787,82.50807081842557,0.5938849884685158,0.39025392020761274,0.8067493044840307,0.08020499091160538,0.40751906749824496,0.6116655319915782,0.4257038746587416,0.2786938299979862,0.0901945104029918,0.3080503176765266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.04547063e-16 3.70459954e-17] [ 0.00000000e+00 -1.00000000e+00 -3.46217284e-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=11.137072469277179,0.40143556693677507,0.4634236563893787,82.50807081842557,0.5938849884685158,0.39025392020761274,0.8067493044840307,0.08020499091160538,0.40751906749824496,0.6116655319915782,0.4257038746587416,0.2786938299979862,0.0901945104029918,0.3080503176765266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000771199583041 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1331,0.4014156,0.46353666,82.5095,0.40600858,0.60972775,0.80676658,0.91979359,0.59248479,0.61171834,0.57429626,0.72131126,0.090175827,0.69191373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72782e-01 7.01589e-07 -5.11655e+00] (Cartesian), [-1.68305812e-06 -1.36907451e-06 -9.99996721e-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=11.133066300122817,0.4014125856647379,0.4635387510126714,82.50948360985848,0.5939915792032475,0.39027072857009815,0.8067667382457305,0.08020969133576372,0.40751368544280253,0.6117184931460948,0.42570701959235246,0.2786872128412783,0.09017598370075118,0.3080895523965388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.10768220e-17 -3.04170419e-19] [ 0.00000000e+00 -1.00000000e+00 -2.24110950e-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=11.133066300122817,0.4014125856647379,0.4635387510126714,82.50948360985848,0.5939915792032475,0.39027072857009815,0.8067667382457305,0.08020969133576372,0.40751368544280253,0.6117184931460948,0.42570701959235246,0.2786872128412783,0.09017598370075118,0.3080895523965388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040007654683529535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1288,0.401382,0.46365286,82.5116,0.40589387,0.60970974,0.80678747,0.91979478,0.59249056,0.61177372,0.57429721,0.72131767,0.090153517,0.69187837 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.36252e-01 2.85158e-07 -2.55796e+00] (Cartesian), [-1.66205793e-07 -3.85292504e-08 -5.00005788e-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=11.128797181105309,0.40138044740813494,0.4636504712147995,82.51164140361861,0.40589393050483535,0.6097096353731679,0.8067875355862529,0.9197889926606748,0.5924904528003765,0.6117737871630211,0.5742914191301267,0.7213175648202934,0.09015358076731282,0.6918725824157899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.27897868e-07 -9.99999662e-01 4.02190903e-08] [-1.00000014e+00 -3.27897868e-07 -2.80374406e-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=11.128797181105309,0.40138044740813494,0.4636504712147995,82.51164140361861,0.40589393050483535,0.6097096353731679,0.8067875355862529,0.9197889926606748,0.5924904528003765,0.6117737871630211,0.5742914191301267,0.7213175648202934,0.09015358076731282,0.6918725824157899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040007535003234685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1241,0.40134483,0.46376786,82.5135,0.40577395,0.60969073,0.80680894,0.91979537,0.59249693,0.61183312,0.57429635,0.72132427,0.090135235,0.69184338 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72224e-01 -5.35754e-07 -5.11501e+00] (Cartesian), [-1.25779058e-06 -1.49778948e-06 -9.99995489e-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=11.12407360898826,0.40134911949054153,0.46377027045286817,82.51351509858583,0.5942259313609968,0.3903078938183735,0.8068088207839921,0.08020913985292166,0.4075016921404113,0.6118329976158563,0.42570815851118105,0.27867435121014505,0.09013511484973544,0.3081611266266504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.85353746e-17 -7.23084732e-18] [ 0.00000000e+00 -1.00000000e+00 -1.10994099e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.12407360898826,0.40134911949054153,0.46377027045286817,82.51351509858583,0.5942259313609968,0.3903078938183735,0.8068088207839921,0.08020913985292166,0.4075016921404113,0.6118329976158563,0.42570815851118105,0.27867435121014505,0.09013511484973544,0.3081611266266504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040007412527991205 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1188,0.40131129,0.46390798,82.5156,0.40564025,0.60966954,0.80683301,0.91979595,0.59250407,0.61189913,0.57429562,0.72133157,0.090114886,0.69180418 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14547e+01 -5.90126e-07 -2.55704e+00] (Cartesian), [-0.99999313 -0.9999934 -0.50000781] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.118820000979127,0.40131409465951484,0.4639039827055757,82.51557343000586,0.4056401207848369,0.6096762714620287,0.8068328757515959,0.9197881384681759,0.5925107980838697,0.6118989954348428,0.5742878127436093,0.721338298754258,0.09011475420322453,0.6917963737796966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.28578813e-17 -3.09152311e-17] [ 0.00000000e+00 1.00000000e+00 -8.61408392e-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=11.118820000979127,0.40131409465951484,0.4639039827055757,82.51557343000586,0.4056401207848369,0.6096762714620287,0.8068328757515959,0.9197881384681759,0.5925107980838697,0.6118989954348428,0.5742878127436093,0.721338298754258,0.09011475420322453,0.6917963737796966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000729307172878 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.113,0.40127778,0.46405111,82.5179,0.4054913,0.60964591,0.80685992,0.91979655,0.59251203,0.61197244,0.57429511,0.72133964,0.090092026,0.69176019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71557e-01 5.83182e-07 -5.11308e+00] (Cartesian), [-8.31030310e-07 -5.69476295e-07 -9.99995680e-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=11.11298179226564,0.4012750097538756,0.4640531473248726,82.51786555431003,0.5945088314093048,0.39035339290166005,0.8068600539425386,0.08020776961633636,0.4074872665412055,0.6119725736002293,0.4257092054039653,0.2786596624482638,0.09009215633960507,0.3082441262120017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.74276073e-16 1.67761982e-17] [0.00000000e+00 1.00000000e+00 6.76026856e-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=11.11298179226564,0.4012750097538756,0.4640531473248726,82.51786555431003,0.5945088314093048,0.39035339290166005,0.8068600539425386,0.08020776961633636,0.4074872665412055,0.6119725736002293,0.4257092054039653,0.2786596624482638,0.09009215633960507,0.3082441262120017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000717780075419 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1065,0.40123351,0.46422365,82.5204,0.40532551,0.60961958,0.80689,0.91979714,0.59252093,0.61205379,0.57429491,0.72134855,0.090066501,0.6917109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14421e+01 3.19734e-07 -2.55601e+00] (Cartesian), [-1.0000009 -1.00000076 -0.5000093 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.106500419430073,0.40123145925930626,0.46421949152894953,82.52038777042993,0.4053255775233432,0.6096187536173439,0.8068900707440085,0.9197878442479819,0.592520097334696,0.6120538631706631,0.574285609212567,0.7213477140519877,0.0900665726427852,0.6917016000125353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.28393864e-17 4.62609444e-19] [ 0.00000000e+00 1.00000000e+00 2.39159432e-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=11.106500419430073,0.40123145925930626,0.46421949152894953,82.52038777042993,0.4053255775233432,0.6096187536173439,0.8068900707440085,0.9197878442479819,0.592520097334696,0.6120538631706631,0.574285609212567,0.7213477140519877,0.0900665726427852,0.6917016000125353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000707406239811 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0993,0.40118746,0.46440767,82.5232,0.40514113,0.60959029,0.8069236,0.91979772,0.59253085,0.61214393,0.57429511,0.72135837,0.090037931,0.69165564 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10993e+01 -6.25166e-07 -6.40598e-06] (Cartesian), [-9.99998435e-01 -9.99998716e-01 -2.80833913e-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=11.099313926238867,0.4011829554371494,0.46440480509688536,82.52317583424477,0.5948587299772501,0.609591711010322,0.193076261737657,0.9197949081916239,0.5925322746148876,0.38785592737872443,0.5742923018650035,0.7213597919186696,0.9099619289891038,0.6916528339445045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.81922116e-16 1.76862918e-17] [ 0.00000000e+00 -1.00000000e+00 3.80850399e-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=11.099313926238867,0.4011829554371494,0.46440480509688536,82.52317583424477,0.5948587299772501,0.609591711010322,0.193076261737657,0.9197949081916239,0.5925322746148876,0.38785592737872443,0.5742923018650035,0.7213597919186696,0.9099619289891038,0.6916528339445045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000674915716127 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0914,0.40113061,0.46459419,82.5256,0.40494669,0.60955969,0.80695849,0.91979805,0.59254156,0.61224036,0.57429237,0.72136926,0.090008898,0.69159991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17617e+01 5.49102e-07 -5.10925e+00] (Cartesian), [-0.99999916 -0.99999892 -0.99998764] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.091422594037223,0.40113320698192195,0.4645966488736509,82.52561298041475,0.5950534317227849,0.6095606540551353,0.19304163354778373,0.9198104081688243,0.5925425215339877,0.3877597648017128,0.5743047236657666,0.7213702170569307,0.9099912254277538,0.6916122681224925 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.44162613e-17 -4.82061585e-17] [ 0.00000000e+00 -1.00000000e+00 -2.72430070e-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=11.091422594037223,0.40113320698192195,0.4645966488736509,82.52561298041475,0.5950534317227849,0.6095606540551353,0.19304163354778373,0.9198104081688243,0.5925425215339877,0.3877597648017128,0.5743047236657666,0.7213702170569307,0.9099912254277538,0.6916122681224925 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000670971771783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0827,0.40107555,0.46481453,82.5291,0.40472679,0.6095251,0.80700105,0.91979888,0.59255421,0.6123472,0.5742919,0.72138069,0.089982072,0.69153831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69774e-01 4.69630e-07 -5.10767e+00] (Cartesian), [-4.96363517e-07 -2.85054898e-07 -9.99998532e-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=11.082693963031021,0.4010728602074027,0.464815135811527,82.52910476408202,0.5952733164905926,0.3904745134708949,0.8070011561729693,0.080202589671859,0.4074453967641509,0.6123473056179375,0.42570956550966943,0.2786189150220697,0.08998217808326425,0.3084631534185762 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.93585628e-07 -9.99999319e-01 7.09943794e-08] [-1.00000003e+00 -4.93585628e-07 -3.17934729e-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=11.082693963031021,0.4010728602074027,0.464815135811527,82.52910476408202,0.5952733164905926,0.3904745134708949,0.8070011561729693,0.080202589671859,0.4074453967641509,0.6123473056179375,0.42570956550966943,0.2786189150220697,0.08998217808326425,0.3084631534185762 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000654045543658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.073,0.40101147,0.46506818,82.5322,0.40447928,0.60948564,0.80704606,0.91979932,0.59256734,0.61246872,0.57429353,0.72139376,0.089944301,0.69146313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.80835e-05 6.61312e-07 -1.51182e-05] (Cartesian), [-1.60310881e-06 -1.30524438e-06 -2.96082423e-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=11.072963259868978,0.40100878571416104,0.4650673175793794,82.53223859048379,0.5955208736818776,0.39051290617439127,0.8070462114004869,0.08019772196572883,0.4074312025315294,0.6124688714722327,0.4257035108718865,0.2786047840292465,0.08994445035225186,0.3085339086755532 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.34767544e-07 -1.00000038e+00 -4.90674770e-08] [-9.99999748e-01 4.34767544e-07 4.14870173e-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=11.072963259868978,0.40100878571416104,0.4650673175793794,82.53223859048379,0.5955208736818776,0.39051290617439127,0.8070462114004869,0.08019772196572883,0.4074312025315294,0.6124688714722327,0.4257035108718865,0.2786047840292465,0.08994445035225186,0.3085339086755532 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000656110072089 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0623,0.40092928,0.46534627,82.5363,0.40420046,0.60944114,0.80709804,0.91979955,0.59258257,0.61260262,0.57429699,0.72140795,0.089900058,0.69137657 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68619e-01 -6.25152e-07 -5.10418e+00] (Cartesian), [-2.02820812e-06 -2.31011005e-06 -9.99992977e-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=11.062253938529091,0.4009349714490833,0.46534996090957476,82.5362937393167,0.5957994002161652,0.3905566858638527,0.8070979004530745,0.0802074718807344,0.4074152559332813,0.6126024800302332,0.42571003246485484,0.2785898806836484,0.0898999168147988,0.3086304543467582 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.22331940e-17 -3.06614572e-17] [ 0.00000000e+00 -1.00000000e+00 1.16949649e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.062253938529091,0.4009349714490833,0.46534996090957476,82.5362937393167,0.5957994002161652,0.3905566858638527,0.8070979004530745,0.0802074718807344,0.4074152559332813,0.6126024800302332,0.42571003246485484,0.2785898806836484,0.0898999168147988,0.3086304543467582 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000663941593029 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0504,0.40085427,0.46565735,82.5409,0.40389594,0.60939239,0.80715442,0.91979944,0.59259896,0.61274806,0.57430021,0.72142369,0.089851756,0.69128268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17183e+01 6.87831e-07 -5.10239e+00] (Cartesian), [-0.99999781 -0.9999975 -0.9999889 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.050430819406445,0.4008576087335641,0.4656595299884597,82.54088985387315,0.5961042112173086,0.6093947385975222,0.19284573356880502,0.9198105424746319,0.5926013086243254,0.3872520962251188,0.5743113182916519,0.7214260399802914,0.9101483989517855,0.6912937848276679 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.44667418e-17 -3.41854898e-18] [ 0.00000000e+00 -1.00000000e+00 -5.33055070e-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=11.050430819406445,0.4008576087335641,0.4656595299884597,82.54088985387315,0.5961042112173086,0.6093947385975222,0.19284573356880502,0.9198105424746319,0.5926013086243254,0.3872520962251188,0.5743113182916519,0.7214260399802914,0.9101483989517855,0.6912937848276679 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000707181117006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.037,0.40076108,0.46606868,82.5463,0.40351288,0.60932822,0.80722573,0.91979918,0.59261983,0.61292952,0.57431757,0.72144108,0.089777601,0.69114611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67157e-01 5.45619e-07 -5.10054e+00] (Cartesian), [-1.81473276e-06 -1.56802283e-06 -9.99992524e-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=11.036967422946553,0.40075882220472275,0.46607218024634944,82.54630244960438,0.5964872396574659,0.3906700902135467,0.807225854063587,0.08020829695416554,0.4073784774671996,0.612929641795398,0.42568990371269266,0.27855723223602213,0.08977772390091113,0.3088613616436029 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.73233366e-17 -7.68710856e-18] [ 0.00000000e+00 1.00000000e+00 -4.56653731e-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=11.036967422946553,0.40075882220472275,0.46607218024634944,82.54630244960438,0.5964872396574659,0.3906700902135467,0.807225854063587,0.08020829695416554,0.4073784774671996,0.612929641795398,0.42568990371269266,0.27855723223602213,0.08977772390091113,0.3088613616436029 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000741221283324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0225,0.40066228,0.4664822,82.5516,0.40312553,0.60926512,0.80729593,0.9197992,0.59264051,0.61311396,0.57432943,0.72146124,0.089699814,0.69101282 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13557e+01 2.38229e-08 -2.54971e+00] (Cartesian), [-1.00000257 -1.00000256 -0.50000475] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.022506535797174,0.4006616833800503,0.4664799354293814,82.55161665179125,0.403125536348539,0.6092625562392755,0.8072959317590964,0.9197944459972904,0.5926379443095433,0.6131139620258523,0.5743246782487561,0.7214586710947619,0.08969981932390725,0.6910080719992606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.65686736e-16 -1.58563572e-17] [ 0.00000000e+00 1.00000000e+00 3.05491801e-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=11.022506535797174,0.4006616833800503,0.4664799354293814,82.55161665179125,0.403125536348539,0.6092625562392755,0.8072959317590964,0.9197944459972904,0.5926379443095433,0.6131139620258523,0.5743246782487561,0.7214586710947619,0.08969981932390725,0.6910080719992606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000781215096161 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.007,0.40055419,0.46690288,82.5572,0.40271425,0.60919923,0.80737522,0.91979822,0.59266347,0.61330682,0.57434014,0.72148091,0.089634309,0.69088062 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13397e+01 2.69518e-07 -2.54857e+00] (Cartesian), [-0.99999763 -0.99999751 -0.50000473] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.007004371476478,0.40055236487864043,0.46690105656544767,82.5572082988861,0.4027143128049234,0.6092016551956463,0.8073752824695977,0.9197934890012225,0.5926658945013161,0.6133068805059325,0.5743354152001439,0.7214833368578553,0.08963437011706014,0.6908758876366652 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.71504737e-17 1.37410444e-17] [0.00000000e+00 1.00000000e+00 3.00004325e-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=11.007004371476478,0.40055236487864043,0.46690105656544767,82.5572082988861,0.4027143128049234,0.6092016551956463,0.8073752824695977,0.9197934890012225,0.5926658945013161,0.6133068805059325,0.5743354152001439,0.7214833368578553,0.08963437011706014,0.6908758876366652 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000973807006221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9889,0.40041314,0.46750812,82.5659,0.40216733,0.60910457,0.80747568,0.91979146,0.59268922,0.61355453,0.57437783,0.72150577,0.08950839,0.69066599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13211e+01 2.87306e-07 -2.54781e+00] (Cartesian), [-0.99999905 -0.99999891 -0.49999832] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.98891664974079,0.4004146491337525,0.46750769904004075,82.56586075423003,0.40216739398688484,0.3908964459376756,0.19252438107849237,0.08021022017245283,0.40731179548587515,0.38644553456678327,0.4256238530634513,0.27849524664636416,0.9104916748804136,0.3093356933995701 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.17250598e-16 -9.43455811e-18] [ 0.00000000e+00 1.00000000e+00 -9.43455811e-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=10.98891664974079,0.4004146491337525,0.46750769904004075,82.56586075423003,0.40216739398688484,0.3908964459376756,0.19252438107849237,0.08021022017245283,0.40731179548587515,0.38644553456678327,0.4256238530634513,0.27849524664636416,0.9104916748804136,0.3093356933995701 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001027181105678 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9705,0.40028258,0.46800966,82.5715,0.40167447,0.60902625,0.80757417,0.91978902,0.59271719,0.61378139,0.57439446,0.72152837,0.089435676,0.69050829 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13022e+01 -8.83734e-08 -2.54654e+00] (Cartesian), [-0.99999968 -0.99999972 -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:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.970512942749528,0.4002817933736057,0.4680107930923223,82.57147338360578,0.4016744525977204,0.3909740458381792,0.19242580525364059,0.08021487179124209,0.4072831106493726,0.38621859401290426,0.42560943666613493,0.2784719283905024,0.9105643039840128,0.30949560553783306 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.45626855e-16 -1.15782194e-17] [ 0.00000000e+00 -1.00000000e+00 1.03959899e-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=10.970512942749528,0.4002817933736057,0.4680107930923223,82.57147338360578,0.4016744525977204,0.3909740458381792,0.19242580525364059,0.08021487179124209,0.4072831106493726,0.38621859401290426,0.42560943666613493,0.2784719283905024,0.9105643039840128,0.30949560553783306 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001105045027973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9506,0.40014246,0.46854967,82.5775,0.40114918,0.60894219,0.80767946,0.91978577,0.5927478,0.61402361,0.57441065,0.72155228,0.089359384,0.69033988 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12817e+01 8.06249e-08 -2.54514e+00] (Cartesian), [-0.99999345 -0.99999342 -0.49999631] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.95062672216099,0.4001420973219536,0.4685504647196383,82.57754250856318,0.40114919402052596,0.3910643749690772,0.1923205570552046,0.08021792165914143,0.407258763884226,0.38597640820685597,0.42559303912332447,0.2784542808144872,0.910640634334851,0.3096638092392947 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.62820992e-17 6.87145776e-18] [ 0.00000000e+00 1.00000000e+00 -6.74361390e-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=10.95062672216099,0.4001420973219536,0.4685504647196383,82.57754250856318,0.40114919402052596,0.3910643749690772,0.1923205570552046,0.08021792165914143,0.407258763884226,0.38597640820685597,0.42559303912332447,0.2784542808144872,0.910640634334851,0.3096638092392947 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001219051048541 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9292,0.39998353,0.46912857,82.5848,0.4005808,0.60885229,0.80779526,0.91978418,0.59278221,0.61428414,0.57442953,0.72157693,0.089289209,0.69016535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61089e-01 -5.00668e-07 -5.08440e+00] (Cartesian), [-3.47389301e-07 -5.76447522e-07 -9.99999075e-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=10.929189094223068,0.39998711895747846,0.4691292565473462,82.58479936560049,0.5994190812969025,0.3911472470345454,0.8077951425680248,0.08021674629559983,0.40721733202209354,0.6142840234803172,0.42557139439970104,0.27842260850101597,0.08928909495674135,0.3098355779704334 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.29073837e-17 -6.89324166e-19] [ 0.00000000e+00 1.00000000e+00 3.07267816e-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=10.929189094223068,0.39998711895747846,0.4691292565473462,82.58479936560049,0.5994190812969025,0.3911472470345454,0.8077951425680248,0.08021674629559983,0.40721733202209354,0.6142840234803172,0.42557139439970104,0.27842260850101597,0.08928909495674135,0.3098355779704334 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001335572999198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.9061,0.39983129,0.46974629,82.5921,0.39997461,0.60875564,0.80791972,0.91978018,0.59281838,0.61456036,0.57444973,0.72160438,0.089204669,0.68997328 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.58619e-06 5.84028e-07 -2.51411e-06] (Cartesian), [-5.24519806e-07 -2.56651423e-07 -4.94740249e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.906089185470313,0.3998279630380793,0.46974612472512534,82.59207600256761,0.6000255222748003,0.3912439732292192,0.8079198580000178,0.08021932139270227,0.40718123397769657,0.6145604983218118,0.4255497779035644,0.2783952308364237,0.08920480298252707,0.3100262292717153 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.15900554e-17 -4.43693189e-18] [ 0.00000000e+00 1.00000000e+00 -6.88775883e-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=10.906089185470313,0.3998279630380793,0.46974612472512534,82.59207600256761,0.6000255222748003,0.3912439732292192,0.8079198580000178,0.08021932139270227,0.40718123397769657,0.6145604983218118,0.4255497779035644,0.2783952308364237,0.08920480298252707,0.3100262292717153 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001498971108244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8811,0.39965628,0.47043038,82.5999,0.39930809,0.60864881,0.80805721,0.91977497,0.59285793,0.61486151,0.57447683,0.72163357,0.089111055,0.68975795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.58417e-01 -1.84691e-07 -5.07626e+00] (Cartesian), [-8.70736824e-08 -1.72014742e-07 -9.99991091e-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=10.88109801979675,0.39965507347490054,0.4704329795026143,82.59985955655375,0.6006918720073651,0.6086486755952618,0.19194274769439928,0.9197838770670588,0.5928578002091676,0.3851384489629198,0.5744857440635309,0.7216334435098626,0.9108889025596524,0.689766855037296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.00881939e-16 3.80478043e-18] [ 0.00000000e+00 -1.00000000e+00 7.09898448e-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=10.88109801979675,0.39965507347490054,0.4704329795026143,82.59985955655375,0.6006918720073651,0.6086486755952618,0.19194274769439928,0.9197838770670588,0.5928578002091676,0.3851384489629198,0.5744857440635309,0.7216334435098626,0.9108889025596524,0.689766855037296 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001755161423014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8537,0.39945825,0.47124944,82.6072,0.39854466,0.60852399,0.80820571,0.91976716,0.59290131,0.61520801,0.57451925,0.72166515,0.088981396,0.6894899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.57016e-01 5.64971e-07 -5.07240e+00] (Cartesian), [-1.71618187e-06 -1.45556476e-06 -9.99985140e-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=10.853682081052318,0.3994626109679057,0.4712546051689281,82.60722899189358,0.6014554726444121,0.6085224082374037,0.19179442420029857,0.9197820149593066,0.592899719829618,0.38479211967406396,0.5745341129338442,0.7216635612810982,0.9110187338315946,0.6895047577420925 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.64170318e-16 2.41659064e-17] [ 0.00000000e+00 -1.00000000e+00 -2.23136343e-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=10.853682081052318,0.3994626109679057,0.4712546051689281,82.60722899189358,0.6014554726444121,0.6085224082374037,0.19179442420029857,0.9197820149593066,0.592899719829618,0.38479211967406396,0.5745341129338442,0.7216635612810982,0.9110187338315946,0.6895047577420925 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004002044595032969 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8247,0.3992628,0.47208699,82.6159,0.3977471,0.60839401,0.80837529,0.9197542,0.59294888,0.61555808,0.57456036,0.72169656,0.088869242,0.68922305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11524e+01 -5.93999e-07 -2.53681e+00] (Cartesian), [-0.99999462 -0.9999949 -0.50000053] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.824732267381934,0.3992571104521146,0.47208573585037134,82.61590078728244,0.39774696095572126,0.39161123550114163,0.19162457739001715,0.08024527509075652,0.407056356967576,0.38444178439787624,0.42543911784768107,0.2783086846107423,0.9111306203321556,0.3107764195281273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.93660513e-08 1.00000013e+00 4.87368241e-09] [ 1.00000020e+00 4.93660513e-08 1.52071393e-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=10.824732267381934,0.3992571104521146,0.47208573585037134,82.61590078728244,0.39774696095572126,0.39161123550114163,0.19162457739001715,0.08024527509075652,0.407056356967576,0.38444178439787624,0.42543911784768107,0.2783086846107423,0.9111306203321556,0.3107764195281273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004002394618492138 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7934,0.39904942,0.47302055,82.6249,0.39687784,0.60825147,0.80855473,0.91974519,0.59300024,0.61594325,0.57461301,0.72173073,0.08874205,0.68892535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11203e+01 4.35669e-08 -2.53505e+00] (Cartesian), [-0.99999752 -0.9999975 -0.49999087] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.793432645001966,0.3990485266493324,0.4730236772614044,82.62494617079405,0.39687784854043584,0.3917510138654239,0.19144528011436668,0.08026394435560102,0.4070022490343861,0.3840567635411903,0.4253961218376441,0.2782717550689586,0.9112579598899029,0.3110837786627829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.16455724e-17 1.86859283e-17] [ 0.00000000e+00 1.00000000e+00 5.24745393e-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=10.793432645001966,0.3990485266493324,0.4730236772614044,82.62494617079405,0.39687784854043584,0.3917510138654239,0.19144528011436668,0.08026394435560102,0.4070022490343861,0.3840567635411903,0.4253961218376441,0.2782717550689586,0.9112579598899029,0.3110837786627829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004002753969512209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.761,0.39881981,0.47394294,82.6332,0.39599606,0.60810951,0.80874686,0.91973334,0.59305559,0.61633094,0.57465767,0.72176485,0.088638442,0.68863967 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75906e-05 -1.40809e-07 -8.72273e-07] (Cartesian), [-1.59148465e-06 -1.65710373e-06 -1.71191433e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.760961271217878,0.3988221092399061,0.4739443663991572,82.63320999666185,0.604003908566064,0.3918888688485256,0.8087468245205653,0.08026648765143118,0.40694278147430096,0.6163309115604905,0.4253421567910607,0.27823352681081004,0.08863840951163512,0.3113601574359235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.10575012e-17 3.62835531e-18] [ 0.00000000e+00 1.00000000e+00 -1.16823194e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.760961271217878,0.3988221092399061,0.4739443663991572,82.63320999666185,0.604003908566064,0.3918888688485256,0.8087468245205653,0.08026648765143118,0.40694278147430096,0.6163309115604905,0.4253421567910607,0.27823352681081004,0.08863840951163512,0.3113601574359235 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040031717875963005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7265,0.39857363,0.47492658,82.6411,0.39505162,0.60795777,0.80895646,0.91971927,0.59311546,0.61674343,0.57470813,0.72180026,0.088534471,0.6883337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13768e+01 6.20208e-07 -5.05719e+00] (Cartesian), [-0.99999593 -0.99999564 -0.99998582] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.726515230536343,0.3985776848244492,0.47493026198638777,82.64110147434253,0.6049485246981177,0.6079619861939269,0.19104368530373303,0.9197334428618007,0.5931196697031516,0.38325671887930435,0.5747223078847679,0.7218044772298751,0.9114656741221722,0.6883478769220039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.99174831e-17 -7.85123847e-18] [ 0.00000000e+00 -1.00000000e+00 9.67774701e-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=10.726515230536343,0.3985776848244492,0.47493026198638777,82.64110147434253,0.6049485246981177,0.6079619861939269,0.19104368530373303,0.9197334428618007,0.5931196697031516,0.38325671887930435,0.5747223078847679,0.7218044772298751,0.9114656741221722,0.6883478769220039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400368599210651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6898,0.39828622,0.47603323,82.6484,0.39399396,0.60778712,0.8092015,0.91970325,0.59318326,0.61719971,0.57477679,0.7218359,0.088428454,0.68798394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10141e+01 2.15606e-07 -2.52908e+00] (Cartesian), [-1.00000016 -1.00000006 -0.49999035] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.68983366828893,0.39828678504967374,0.47603597241287526,82.6484039444672,0.39399401392650535,0.39221276644285163,0.19079854803188281,0.08030639786322613,0.4068166316269637,0.38280034411963415,0.4252328627756281,0.2781639961180917,0.9115715962629639,0.3120257123527683 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.64296761e-16 -1.44720791e-17] [ 0.00000000e+00 1.00000000e+00 -4.22650361e-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=10.68983366828893,0.39828678504967374,0.47603597241287526,82.6484039444672,0.39399401392650535,0.39221276644285163,0.19079854803188281,0.08030639786322613,0.4068166316269637,0.38280034411963415,0.4252328627756281,0.2781639961180917,0.9115715962629639,0.3120257123527683 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004004229001891121 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6516,0.39802471,0.47712081,82.6556,0.39296196,0.60762041,0.80943587,0.91968477,0.59325278,0.61765013,0.57482734,0.72187112,0.088354938,0.6876652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09749e+01 2.40758e-07 -2.52678e+00] (Cartesian), [-0.99999567 -0.99999556 -0.50000263] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.651626569439888,0.39802538392345854,0.4771190205995711,82.6556416408979,0.39296201225589134,0.3923839739486126,0.19056419007139697,0.08031260096824511,0.4067516073503523,0.38234992248092475,0.425170029298088,0.2781332683151454,0.9116451187675961,0.31233216870211455 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.82812330e-08 9.99999635e-01 -2.76195276e-08] [ 9.99999764e-01 8.82812330e-08 -9.02741451e-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=10.651626569439888,0.39802538392345854,0.4771190205995711,82.6556416408979,0.39296201225589134,0.3923839739486126,0.19056419007139697,0.08031260096824511,0.4067516073503523,0.38234992248092475,0.425170029298088,0.2781332683151454,0.9116451187675961,0.31233216870211455 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004004818979817921 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6115,0.397776,0.47823588,82.662,0.39190797,0.60745179,0.80967355,0.91966331,0.59332252,0.61810649,0.57487984,0.72191008,0.088274859,0.68734217 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09338e+01 -1.50009e-07 -2.52422e+00] (Cartesian), [-0.99999465 -0.99999473 -0.50000819] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.611516489434342,0.39777633372501836,0.47823144129807127,82.66197060002749,0.39190793336639396,0.6074570969091282,0.809673510756328,0.9196551227565222,0.5933278278964325,0.6181064540567041,0.5748716453561995,0.7219153891541374,0.08827482315657269,0.6873339824209355 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.09216197e-17 -6.75198613e-18] [ 0.00000000e+00 -1.00000000e+00 -3.39771773e-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=10.611516489434342,0.39777633372501836,0.47823144129807127,82.66197060002749,0.39190793336639396,0.6074570969091282,0.809673510756328,0.9196551227565222,0.5933278278964325,0.6181064540567041,0.5748716453561995,0.7219153891541374,0.08827482315657269,0.6873339824209355 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004005495910360847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5697,0.39750419,0.4793892,82.6689,0.39080267,0.60727278,0.80993197,0.91964062,0.59340111,0.61858476,0.57493062,0.72194545,0.088224883,0.68701556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08910e+01 1.50216e-07 -2.52136e+00] (Cartesian), [-0.99999619 -0.99999612 -0.49999271] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.569746375990897,0.39750371624550535,0.4793909192059361,82.66893212371397,0.39080270864776134,0.39273105976363,0.19006806525887196,0.08036666515811963,0.4066027366766296,0.3814152753259149,0.4250766669337591,0.2780583956383582,0.9117751523198654,0.3129917269499649 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.97211084e-07 1.00000005e+00 3.37578696e-08] [ 9.99999332e-01 -4.97211084e-07 -7.13021639e-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=10.569746375990897,0.39750371624550535,0.4793909192059361,82.66893212371397,0.39080270864776134,0.39273105976363,0.19006806525887196,0.08036666515811963,0.4066027366766296,0.3814152753259149,0.4250766669337591,0.2780583956383582,0.9117751523198654,0.3129917269499649 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040061516948009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5264,0.39724882,0.48054416,82.6748,0.38970128,0.60709557,0.81019058,0.91961733,0.59348111,0.61906277,0.57497287,0.7219825,0.088189385,0.68670481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08466e+01 1.97539e-07 -2.51825e+00] (Cartesian), [-0.99999169 -0.9999916 -0.50000857] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.526449523531662,0.39724879149156883,0.48053925343475695,82.6748375226157,0.3897013319329392,0.3929127849743599,0.1898094648273919,0.08037409245889982,0.4065272420510424,0.3809372806043937,0.4250185578956822,0.2780258541854792,0.911810662635672,0.31328661327893803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.85632800e-08 9.99999713e-01 -1.51908266e-08] [ 9.99999657e-01 -3.85632799e-08 -2.33535989e-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=10.526449523531662,0.39724879149156883,0.48053925343475695,82.6748375226157,0.3897013319329392,0.3929127849743599,0.1898094648273919,0.08037409245889982,0.4065272420510424,0.3809372806043937,0.4250185578956822,0.2780258541854792,0.911810662635672,0.31328661327893803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004006930559364877 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4814,0.39696987,0.48175816,82.6805,0.38853154,0.60690742,0.81047333,0.91959137,0.5935682,0.61956897,0.57501972,0.7220183,0.088164047,0.68637411 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08005e+01 5.06987e-07 -2.51504e+00] (Cartesian), [-0.99999346 -0.99999322 -0.50000877] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.481426885481806,0.3969641513063872,0.48175335651733237,82.68051994242525,0.38853166248622584,0.6069140763152914,0.8104734479145177,0.9195825950553413,0.5935748596978079,0.6195690955308267,0.575010950974703,0.7220249612012735,0.08816416868254791,0.6863653383866282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.02688481e-17 -3.79172113e-17] [ 0.00000000e+00 1.00000000e+00 5.52300061e-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=10.481426885481806,0.3969641513063872,0.48175335651733237,82.68051994242525,0.38853166248622584,0.6069140763152914,0.8104734479145177,0.9195825950553413,0.5935748596978079,0.6195690955308267,0.575010950974703,0.7220249612012735,0.08816416868254791,0.6863653383866282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004007675840116807 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.435,0.3967034,0.48294202,82.6843,0.38737967,0.6067214,0.81075024,0.91956318,0.59365941,0.6200704,0.57505257,0.72205231,0.088174394,0.68607027 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.36086e-01 4.89537e-07 -4.99917e+00] (Cartesian), [-2.20418703e-06 -1.96767019e-06 -9.99986843e-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=10.434959333835684,0.3967004477541418,0.48294757618543005,82.6842578543523,0.6126204465507058,0.39327651707555566,0.8107503568461055,0.0804499778458394,0.40633850631876967,0.620070516976929,0.42496058266019476,0.2779456069429107,0.08817451201511171,0.3139428834622273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.93368214e-17 3.14497886e-20] [ 0.00000000e+00 1.00000000e+00 -3.43284131e-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=10.434959333835684,0.3967004477541418,0.48294757618543005,82.6842578543523,0.6126204465507058,0.39327651707555566,0.8107503568461055,0.0804499778458394,0.40633850631876967,0.620070516976929,0.42496058266019476,0.2779456069429107,0.08817451201511171,0.3139428834622273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004008436877995946 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3868,0.39644549,0.48416259,82.6864,0.38620983,0.60653235,0.81103648,0.91953134,0.59375312,0.62057589,0.57508332,0.7220844,0.088222973,0.68578162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07037e+01 3.37140e-07 -2.50761e+00] (Cartesian), [-0.99999528 -0.99999511 -0.49999928] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.386842926528244,0.3964466927846752,0.4841615222688562,82.68644925513863,0.3862099069761399,0.39347245375313444,0.1889636055714932,0.08046938403008674,0.40625168700531655,0.37942419636034497,0.42491740232572384,0.27792040175131527,0.9117771091868364,0.3142191029303052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.28802246e-17 6.31911939e-18] [ 0.00000000e+00 -1.00000000e+00 -1.44975623e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.386842926528244,0.3964466927846752,0.4841615222688562,82.68644925513863,0.3862099069761399,0.39347245375313444,0.1889636055714932,0.08046938403008674,0.40625168700531655,0.37942419636034497,0.42491740232572384,0.27792040175131527,0.9117771091868364,0.3142191029303052 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004009283617268745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3375,0.39618863,0.48537848,82.6893,0.3850318,0.6063425,0.81132513,0.91949978,0.59385112,0.62108734,0.57510929,0.72211663,0.088277253,0.68549437 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06532e+01 1.20024e-07 -2.50342e+00] (Cartesian), [-0.99999427 -0.99999421 -0.50000488] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.337526401844077,0.39618875512456214,0.48537528757770804,82.68928137691266,0.3850318303400546,0.3936632600905283,0.18867489946084992,0.0804953421972554,0.40615464415449254,0.3789126894227575,0.42488583496273025,0.2778891269660211,0.9117227765585508,0.314500754557983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.52447985e-07 1.00000001e+00 -2.12329354e-08] [ 1.00000052e+00 3.52447985e-07 5.40281745e-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=10.337526401844077,0.39618875512456214,0.48537528757770804,82.68928137691266,0.3850318303400546,0.3936632600905283,0.18867489946084992,0.0804953421972554,0.40615464415449254,0.3789126894227575,0.42488583496273025,0.2778891269660211,0.9117227765585508,0.314500754557983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004010181735929298 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.287,0.3959269,0.48658501,82.6917,0.3838491,0.60615253,0.81162149,0.91946849,0.59395318,0.62160105,0.57513032,0.722148,0.088351041,0.68521593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29071e-01 1.76344e-07 -4.96581e+00] (Cartesian), [-8.92489723e-07 -8.05895558e-07 -9.99997128e-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=10.286977055449714,0.39592623717322906,0.48658708438973397,82.69165816096506,0.6161509433770271,0.393846620885983,0.8116215357994103,0.080534381304735,0.4060459745707501,0.6216010939795862,0.42487254775281147,0.2778511489515185,0.08835108430283818,0.31478694539238417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.40548633e-07 1.00000039e+00 3.28641060e-08] [ 1.00000019e+00 -1.40548633e-07 2.78099515e-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=10.286977055449714,0.39592623717322906,0.48658708438973397,82.69165816096506,0.6161509433770271,0.393846620885983,0.8116215357994103,0.080534381304735,0.4060459745707501,0.6216010939795862,0.42487254775281147,0.2778511489515185,0.08835108430283818,0.31478694539238417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004011098733816683 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2353,0.39566989,0.48778248,82.6932,0.3826647,0.60596227,0.81191986,0.91943469,0.59406001,0.622119,0.57514111,0.72217796,0.088450616,0.68495031 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.26605e-01 -4.39690e-07 -4.95311e+00] (Cartesian), [-1.39897362e-06 -1.61611774e-06 -9.99992473e-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=10.235281949608979,0.3956659659050511,0.48778562187671753,82.6932469068746,0.6173351950459045,0.6059607601935733,0.18808003267876564,0.9194422144075218,0.5940585015699076,0.3778808944230641,0.5751486355551692,0.722176452369705,0.9115492749918661,0.6849578350685237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.23096502e-16 -1.70916988e-18] [ 0.00000000e+00 1.00000000e+00 -8.98057163e-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=10.235281949608979,0.3956659659050511,0.48778562187671753,82.6932469068746,0.6173351950459045,0.6059607601935733,0.18808003267876564,0.9194422144075218,0.5940585015699076,0.3778808944230641,0.5751486355551692,0.722176452369705,0.9115492749918661,0.6849578350685237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040120152037836756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1822,0.39544499,0.48897095,82.6936,0.38150287,0.60577393,0.81220567,0.91939596,0.59416901,0.62262707,0.57514171,0.72220559,0.088582443,0.68470979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04942e+01 -3.68879e-07 -2.48853e+00] (Cartesian), [-0.99999346 -0.99999364 -0.49999614] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=10.18224647361784,0.3954391686396953,0.488971045227787,82.69361063429201,0.38150277563051815,0.3942325204265045,0.1877942394178651,0.0806079061583711,0.40583743895734603,0.3773728384357378,0.4248621534343928,0.2778008617820187,0.9114174653427375,0.31529406970211515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.28007961e-16 -4.53550817e-18] [ 0.00000000e+00 -1.00000000e+00 3.48069650e-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=10.18224647361784,0.3954391686396953,0.488971045227787,82.69361063429201,0.38150277563051815,0.3942325204265045,0.1877942394178651,0.0806079061583711,0.40583743895734603,0.3773728384357378,0.4248621534343928,0.2778008617820187,0.9114174653427375,0.31529406970211515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004012962502649058 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1285,0.39519179,0.49013181,82.6933,0.38033872,0.60558623,0.8124993,0.91935712,0.59428185,0.62313689,0.5751377,0.7222303,0.088734548,0.6844768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21529e-01 3.17634e-07 -4.92523e+00] (Cartesian), [-1.12706877e-06 -9.68360284e-07 -9.99994545e-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=10.128485639227712,0.39519580318156666,0.49013418997742175,82.69331377435331,0.6196613584610107,0.6055851831409909,0.18750078002351578,0.9193625748424545,0.594280799846143,0.376863191273594,0.5751431587824221,0.7222292563467452,0.9112655314373316,0.6844822528547267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.60853101e-16 -3.98929296e-17] [ 0.00000000e+00 -1.00000000e+00 -2.12064628e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.128485639227712,0.39519580318156666,0.49013418997742175,82.69331377435331,0.6196613584610107,0.6055851831409909,0.18750078002351578,0.9193625748424545,0.594280799846143,0.376863191273594,0.5751431587824221,0.7222292563467452,0.9112655314373316,0.6844822528547267 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004013997690986209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0733,0.39494505,0.49134842,82.6924,0.37913254,0.60538916,0.81280603,0.91931966,0.5944015,0.62366692,0.57513627,0.72225315,0.088908585,0.68423749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.18929e-01 -2.93049e-07 -4.91063e+00] (Cartesian), [-6.47230424e-07 -7.94551837e-07 -9.99987562e-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=10.073292898954682,0.3949416191798533,0.491352875491256,82.69238511449613,0.6208673898733227,0.6053884383354531,0.1871938999996615,0.9193320976880959,0.5944007823213018,0.3763330058503662,0.5751487121277328,0.7222524289886367,0.9110913416170736,0.684249924363374 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.40333135e-16 2.48885410e-17] [ 0.00000000e+00 -1.00000000e+00 -6.60495871e-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=10.073292898954682,0.3949416191798533,0.491352875491256,82.69238511449613,0.6208673898733227,0.6053884383354531,0.1871938999996615,0.9193320976880959,0.5944007823213018,0.3763330058503662,0.5751487121277328,0.7222524289886367,0.9110913416170736,0.684249924363374 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004014934757941422 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.018,0.39470952,0.4924436,82.6914,0.37801269,0.60520775,0.81309019,0.91928047,0.59452045,0.62415907,0.57511421,0.72227305,0.089101631,0.68404091 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10832e-05 -4.07017e-09 -9.40392e-06] (Cartesian), [-1.98591273e-06 -1.98797139e-06 -1.91184711e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.017953411391437,0.3947115601203634,0.4924438735839209,82.69138974941222,0.6219873066513109,0.39479026762561964,0.8130901906162674,0.08071762229617985,0.40547756009867464,0.6241590657638747,0.42488388103760966,0.2777249621110496,0.08910162957750782,0.31595717913382093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.81601489e-07 -9.99999464e-01 7.00071415e-08] [-1.00000031e+00 -5.81601489e-07 -5.60868421e-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=10.017953411391437,0.3947115601203634,0.4924438735839209,82.69138974941222,0.6219873066513109,0.39479026762561964,0.8130901906162674,0.08071762229617985,0.40547756009867464,0.6241590657638747,0.42488388103760966,0.2777249621110496,0.08910162957750782,0.31595717913382093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004015981036941833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9614,0.39447266,0.4935752,82.6893,0.37686484,0.60502091,0.81338021,0.91923898,0.5946439,0.62466748,0.57509156,0.72229072,0.089319331,0.68384229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02681e+01 3.57274e-07 -2.46385e+00] (Cartesian), [-0.99999328 -0.9999931 -0.49999449] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.961430161552135,0.3944757435056004,0.4935766313637061,82.6893193910222,0.37686493529570475,0.39498589997250466,0.18661988273966848,0.08076652553150199,0.40536290609715997,0.3753326123711032,0.4249139446487531,0.27771608464583597,0.9106807602144134,0.3161632186887946 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.59326675e-19 -2.41633659e-17] [ 0.00000000e+00 -1.00000000e+00 5.50338214e-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=9.961430161552135,0.3944757435056004,0.4935766313637061,82.6893193910222,0.37686493529570475,0.39498589997250466,0.18661988273966848,0.08076652553150199,0.40536290609715997,0.3753326123711032,0.4249139446487531,0.27771608464583597,0.9106807602144134,0.3161632186887946 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040169875028652005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9043,0.394253,0.49466393,82.6869,0.37574609,0.6048376,0.81366373,0.91919575,0.59476908,0.62516207,0.57506081,0.72230612,0.089556659,0.68366455 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05150e+01 1.42989e-07 -4.88727e+00] (Cartesian), [-0.99999452 -0.99999445 -0.99999624] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.904304631994824,0.3942549002134929,0.4946648743050899,82.68686342092425,0.6242539484774117,0.6048431182198308,0.1863363043997676,0.9191995047911932,0.5947745973324341,0.3748379653218439,0.5750645693993768,0.7223116338725026,0.9104433776698427,0.6836683082136861 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.91493921e-17 1.00280950e-18] [ 0.00000000e+00 -1.00000000e+00 6.45078300e-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=9.904304631994824,0.3942549002134929,0.4946648743050899,82.68686342092425,0.6242539484774117,0.6048431182198308,0.1863363043997676,0.9191995047911932,0.5947745973324341,0.3748379653218439,0.5750645693993768,0.7223116338725026,0.9104433776698427,0.6836683082136861 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004017952435443171 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8467,0.3940508,0.49567876,82.6851,0.37468094,0.60466218,0.81393043,0.91915199,0.59489419,0.62563085,0.5750188,0.72231905,0.089805571,0.68351249 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01506e+01 2.77809e-08 -2.44888e+00] (Cartesian), [-0.99999428 -0.99999426 -0.49999698] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.846736886740391,0.394049793748408,0.49567780433725567,82.68507479868639,0.3746809498997594,0.3953435552215192,0.18606957626904144,0.08085103141582972,0.40511153987315995,0.3743691546365143,0.42498421932778596,0.27768667890942966,0.9101944363701412,0.31649053249661563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.07317751e-17 -2.32057728e-17] [ 0.00000000e+00 1.00000000e+00 1.98806133e-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=9.846736886740391,0.394049793748408,0.49567780433725567,82.68507479868639,0.3746809498997594,0.3953435552215192,0.18606957626904144,0.08085103141582972,0.40511153987315995,0.3743691546365143,0.42498421932778596,0.27768667890942966,0.9101944363701412,0.31649053249661563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004018936536855306 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7884,0.39384373,0.49670018,82.6817,0.37361076,0.60448604,0.81419952,0.91910789,0.59502167,0.62610456,0.57497686,0.72233029,0.090072838,0.68336412 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00909e+01 2.98849e-07 -2.44096e+00] (Cartesian), [-0.99999921 -0.99999905 -0.49999665] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.788418171994605,0.3938474017202968,0.496700797241143,82.68168024739789,0.37361083332788525,0.39551483372893803,0.18580055587193223,0.08089546889269128,0.40497920002483334,0.37389551343215577,0.4250264975009368,0.27767058641642306,0.909927239289637,0.31663923030155394 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.28302462e-17 -3.10041071e-18] [ 0.00000000e+00 -1.00000000e+00 -3.29390873e-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=9.788418171994605,0.3938474017202968,0.496700797241143,82.68168024739789,0.37361083332788525,0.39551483372893803,0.18580055587193223,0.08089546889269128,0.40497920002483334,0.37389551343215577,0.4250264975009368,0.27767058641642306,0.909927239289637,0.31663923030155394 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004019962909097228 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7294,0.39364195,0.49772853,82.6775,0.37253652,0.60430731,0.81446904,0.91906178,0.59515293,0.62658128,0.57493176,0.72233881,0.090359355,0.68321981 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.02217e-01 -1.40080e-07 -4.80501e+00] (Cartesian), [-1.51054122e-06 -1.58369151e-06 -9.99998836e-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=9.729368561414073,0.39364558914011477,0.49773064828277197,82.6774994577255,0.6274634468503177,0.3956911421016047,0.8144690060625641,0.08093937943483942,0.4048455248968874,0.6265812453565345,0.4250693995874919,0.27765964773673435,0.09035931879454512,0.31678135245702976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.05887688e-17 2.97184106e-17] [ 0.00000000e+00 1.00000000e+00 -8.23515651e-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=9.729368561414073,0.39364558914011477,0.49773064828277197,82.6774994577255,0.6274634468503177,0.3956911421016047,0.8144690060625641,0.08093937943483942,0.4048455248968874,0.6265812453565345,0.4250693995874919,0.27765964773673435,0.09035931879454512,0.31678135245702976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00402096641938385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6701,0.39344991,0.49870219,82.673,0.37150212,0.60413562,0.81472705,0.91901604,0.59528349,0.6270427,0.57487982,0.7223453,0.090654631,0.6830918 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.99300e-01 8.55979e-08 -4.78511e+00] (Cartesian), [-1.54354851e-06 -1.49855242e-06 -9.99993124e-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=9.670079201687582,0.3934488890498738,0.4987057634083626,82.67304081452991,0.6284979016837278,0.3958628543055025,0.8147270678454761,0.08099083750502967,0.4047149911134238,0.6270427193000772,0.42512705475240153,0.2776531837277778,0.09065465307920151,0.31691507564303345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.45338951e-17 2.60451359e-17] [ 0.00000000e+00 1.00000000e+00 -1.83657242e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.670079201687582,0.3934488890498738,0.4987057634083626,82.67304081452991,0.6284979016837278,0.3958628543055025,0.8147270678454761,0.08099083750502967,0.4047149911134238,0.6270427193000772,0.42512705475240153,0.2776531837277778,0.09065465307920151,0.31691507564303345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040219526631195745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6103,0.39326556,0.49965142,82.6685,0.37049295,0.60396711,0.81497587,0.9189692,0.59541441,0.62749162,0.57482299,0.7223503,0.090955475,0.68297487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.90839e+00 -1.58925e-08 -2.41548e+00] (Cartesian), [-0.99999429 -0.9999943 -0.50000425] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.610338223950638,0.3932639086433709,0.4996478625619873,82.66849621226642,0.37049294472769345,0.3960385963433104,0.18502412440776356,0.08102654856891345,0.40459129531751303,0.3725083715962618,0.425172761807892,0.27765540417080437,0.9090445207018537,0.31702087796975076 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.71975578e-16 -4.12869559e-18] [ 0.00000000e+00 1.00000000e+00 1.48742377e-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=9.610338223950638,0.3932639086433709,0.4996478625619873,82.66849621226642,0.37049294472769345,0.3960385963433104,0.18502412440776356,0.08102654856891345,0.40459129531751303,0.3725083715962618,0.425172761807892,0.27765540417080437,0.9090445207018537,0.31702087796975076 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004022953118763171 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5502,0.39308077,0.50056543,82.664,0.36950256,0.60380082,0.81521671,0.91892347,0.59554504,0.6279339,0.57476526,0.72235397,0.091260524,0.68286436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.93312e-01 1.21101e-07 -4.74352e+00] (Cartesian), [-1.44367922e-06 -1.37916118e-06 -9.99987072e-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=9.550184273433212,0.393083509347902,0.5005705866631224,82.66401423665849,0.6304974769691452,0.6037994115620435,0.1847833218582514,0.918936398051561,0.5955436328903889,0.3720661292330839,0.5747781896414343,0.7223525625140719,0.9087395079647634,0.6828772903297211 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.90058248e-17 -7.16775358e-19] [ 0.00000000e+00 1.00000000e+00 1.85550711e-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=9.550184273433212,0.393083509347902,0.5005705866631224,82.66401423665849,0.6304974769691452,0.6037994115620435,0.1847833218582514,0.918936398051561,0.5955436328903889,0.3720661292330839,0.5747781896414343,0.7223525625140719,0.9087395079647634,0.6828772903297211 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040239334948874265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4898,0.39290607,0.50145419,82.6587,0.36853395,0.60363863,0.81545356,0.91887678,0.59567661,0.6283677,0.57470233,0.72235519,0.091580704,0.68276577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.90280e-01 -1.09811e-07 -4.72192e+00] (Cartesian), [-8.60910832e-07 -9.19813055e-07 -9.99983997e-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=9.48979319033843,0.39290486469644254,0.501459510749853,82.65868742483056,0.6314660196748034,0.6036377435358351,0.1845464071317666,0.9188927805246994,0.5956757228532521,0.37163226738528216,0.5747183374532634,0.7223543031105373,0.908419266869989,0.6827817705432051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.14572304e-17 1.80983699e-17] [ 0.00000000e+00 -1.00000000e+00 6.71767331e-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=9.48979319033843,0.39290486469644254,0.501459510749853,82.65868742483056,0.6314660196748034,0.6036377435358351,0.1845464071317666,0.9188927805246994,0.5956757228532521,0.37163226738528216,0.5747183374532634,0.7223543031105373,0.908419266869989,0.6827817705432051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004024906260579927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4291,0.39273101,0.5023279,82.6529,0.36758771,0.60347866,0.81568107,0.91882933,0.59580774,0.62879232,0.57463695,0.72235501,0.091903791,0.68267354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.00813 1.85155 -2.36852] (Cartesian), [-9.99996043e-01 -3.52283145e-06 -5.00004422e-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=9.42909863988003,0.3927340078707778,0.5023261940891722,82.65290747398012,0.3675839710724307,0.6034788808620615,0.8156773337352027,0.9188249050200328,0.5958079575919644,0.6287885840147118,0.5746325271507247,0.7223552257753458,0.09190005057532866,0.6826691154103954 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.48120885e-07 -1.00000013e+00 7.84486303e-09] [-1.00000049e+00 -2.48120885e-07 -4.73902243e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.42909863988003,0.3927340078707778,0.5023261940891722,82.65290747398012,0.3675839710724307,0.6034788808620615,0.8156773337352027,0.9188249050200328,0.5958079575919644,0.6287885840147118,0.5746325271507247,0.7223552257753458,0.09190005057532866,0.6826691154103954 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040258616536685415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3682,0.39257275,0.50315963,82.6475,0.36667096,0.60332264,0.81589977,0.91878261,0.59593783,0.62920408,0.57456942,0.72235417,0.092226746,0.68258963 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.21861e-05 7.73251e-08 -9.28768e-06] (Cartesian), [-2.26662596e-06 -2.22457497e-06 -1.96730143e-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=9.368150163469913,0.3925729403226578,0.5031600943994492,82.64748154332175,0.633329058254958,0.3966751139870073,0.8158997881724521,0.08121541934396292,0.4040599206918427,0.62920409846116,0.4254286111334935,0.27764358595134975,0.09222676741158833,0.3174084044973655 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.36733260e-17 -2.06688019e-17] [ 0.00000000e+00 -1.00000000e+00 -2.06688019e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.368150163469913,0.3925729403226578,0.5031600943994492,82.64748154332175,0.633329058254958,0.3966751139870073,0.8158997881724521,0.08121541934396292,0.4040599206918427,0.62920409846116,0.4254286111334935,0.27764358595134975,0.09222676741158833,0.3174084044973655 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040268069235131 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3071,0.39242084,0.50395934,82.6417,0.36577942,0.60317031,0.81610838,0.91873426,0.59606792,0.62960417,0.57449891,0.72235067,0.092557687,0.68251583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.81011e-01 2.52892e-07 -4.65427e+00] (Cartesian), [-1.66981893e-06 -1.53133342e-06 -9.99997028e-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=9.307075049386768,0.39241675084382854,0.5039614236469687,82.64173256394072,0.6342206474853944,0.39682809356141857,0.8161084490134324,0.08126870865650404,0.4039304754456645,0.6296042355700213,0.4255040660721423,0.2776477247079723,0.09255775617145703,0.317487144144075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.53225197e-17 3.21240890e-18] [ 0.00000000e+00 1.00000000e+00 9.51093002e-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=9.307075049386768,0.39241675084382854,0.5039614236469687,82.64173256394072,0.6342206474853944,0.39682809356141857,0.8161084490134324,0.08126870865650404,0.4039304754456645,0.6296042355700213,0.4255040660721423,0.2776477247079723,0.09255775617145703,0.317487144144075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004027746109751585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2459,0.39226035,0.50474264,82.6358,0.36490882,0.60302076,0.81631022,0.91868613,0.59619713,0.62999626,0.57442662,0.72234611,0.092890743,0.68244735 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.95243e-05 -1.25940e-07 -2.27737e-05] (Cartesian), [-1.77060891e-06 -1.84005805e-06 -4.90200868e-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=9.245859287007,0.39226500532545067,0.5047402563704775,82.63582182576123,0.6350911499118252,0.3969774307264151,0.8163101870161041,0.08130896886710448,0.40380106708297614,0.6299962294509898,0.42556847422767197,0.2776520811230698,0.0928907083261845,0.31754774422859566 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.10844726e-07 1.00000034e+00 2.94104858e-08] [ 1.00000018e+00 -1.10844726e-07 4.55108511e-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=9.245859287007,0.39226500532545067,0.5047402563704775,82.63582182576123,0.6350911499118252,0.3969774307264151,0.8163101870161041,0.08130896886710448,0.40380106708297614,0.6299962294509898,0.42556847422767197,0.2776520811230698,0.0928907083261845,0.31754774422859566 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004028689638785095 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1844,0.39212142,0.50550934,82.6296,0.36405245,0.60287262,0.81650466,0.91863808,0.59632553,0.63038351,0.574354,0.72234086,0.093225001,0.68238215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.74677e-01 7.17002e-09 -4.60709e+00] (Cartesian), [-5.85950349e-07 -5.81968549e-07 -9.99996821e-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=9.184397168104686,0.3921211779245472,0.5055103270734945,82.62964701865364,0.6359475524176759,0.6028720348891139,0.18349534526532968,0.9186412625199702,0.5963249477771344,0.369616491682322,0.574357176300794,0.7223402808189332,0.9067750007115818,0.6823853264409339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.64234883e-16 -6.97035193e-18] [ 0.00000000e+00 -1.00000000e+00 -1.70548922e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.184397168104686,0.3921211779245472,0.5055103270734945,82.62964701865364,0.6359475524176759,0.6028720348891139,0.18349534526532968,0.9186412625199702,0.5963249477771344,0.369616491682322,0.574357176300794,0.7223402808189332,0.9067750007115818,0.6823853264409339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004029623424679839 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1229,0.39198062,0.50624253,82.6242,0.36322366,0.60272953,0.81669618,0.91859114,0.59645209,0.63075589,0.57428134,0.7223352,0.09355488,0.68232237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.40851e+00 1.82111e-08 -2.33416e+00] (Cartesian), [-0.99999571 -0.9999957 -0.4999934 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.122930829229592,0.39197960803127857,0.5062432591408923,82.62416701984418,0.3632236673608584,0.3972747718707932,0.1833038257515145,0.08141545622072588,0.40355221054514323,0.3692441160228943,0.4257252581144453,0.27766909868789824,0.9064451249898392,0.31768423032043236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.08052026e-16 3.34494389e-18] [ 0.00000000e+00 1.00000000e+00 -2.58745194e-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=9.122930829229592,0.39197960803127857,0.5062432591408923,82.62416701984418,0.3632236673608584,0.3972747718707932,0.1833038257515145,0.08141545622072588,0.40355221054514323,0.3692441160228943,0.4257252581144453,0.27766909868789824,0.9064451249898392,0.31768423032043236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004030512733502036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0615,0.39184462,0.50693594,82.618,0.36242823,0.60259092,0.81687265,0.91854362,0.59657703,0.63111536,0.57420503,0.72232744,0.093885807,0.6822717 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.68215e-01 -3.89963e-08 -4.55831e+00] (Cartesian), [-5.25261272e-07 -5.47226724e-07 -9.99991846e-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=9.061498521450126,0.39184403015329883,0.5069388526818502,82.61803221545604,0.6375717559613294,0.6025903886889072,0.18312733732662387,0.9185517758988087,0.5965764964583866,0.36888463358655127,0.5742131856705393,0.7223269035547217,0.90611418228277,0.6822798579621077 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.04213397e-17 1.48144165e-17] [ 0.00000000e+00 -1.00000000e+00 1.28869580e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.061498521450126,0.39184403015329883,0.5069388526818502,82.61803221545604,0.6375717559613294,0.6025903886889072,0.18312733732662387,0.9185517758988087,0.5965764964583866,0.36888463358655127,0.5742131856705393,0.7223269035547217,0.90611418228277,0.6822798579621077 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004031387360832733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9,0.39171111,0.50762222,82.6116,0.36164903,0.60245442,0.81704314,0.91849638,0.59670058,0.63146846,0.57412949,0.72231907,0.09421704,0.6822248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.28238e+00 -9.85546e-08 -2.31150e+00] (Cartesian), [-0.99999957 -0.99999963 -0.500006 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=9.000002635677907,0.39171384443311846,0.5076190347802508,82.6115675636034,0.3616490062267591,0.6024548254389386,0.817043114015731,0.9184903854252437,0.5967009851007259,0.6314684349110806,0.5741234883680091,0.7223194759702014,0.09421701230818753,0.6822187990662061 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.85451891e-07 9.99999874e-01 -2.03629927e-08] [ 1.00000015e+00 1.85451891e-07 2.16186689e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.000002635677907,0.39171384443311846,0.5076190347802508,82.6115675636034,0.3616490062267591,0.6024548254389386,0.817043114015731,0.9184903854252437,0.5967009851007259,0.6314684349110806,0.5741234883680091,0.7223194759702014,0.09421701230818753,0.6822187990662061 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004032254448700521 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9385,0.39158696,0.5082732,82.6054,0.36089643,0.60232181,0.81720403,0.91844846,0.59682217,0.63180912,0.57405304,0.72230995,0.094544153,0.68218254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.21923e+00 2.02913e-07 -2.29982e+00] (Cartesian), [-0.99999739 -0.99999727 -0.50000183] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.938516085484629,0.3915907840749132,0.5082716146196509,82.6053758665185,0.3608964888458366,0.3976808615441716,0.1827960325282448,0.0815497125593263,0.4031805036047602,0.368190942204174,0.42594512884901814,0.27769271882983526,0.9054559051170531,0.31781563405350743 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.03542735e-17 -2.88032812e-17] [ 0.00000000e+00 1.00000000e+00 3.26095184e-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=8.938516085484629,0.3915907840749132,0.5082716146196509,82.6053758665185,0.3608964888458366,0.3976808615441716,0.1827960325282448,0.0815497125593263,0.4031805036047602,0.368190942204174,0.42594512884901814,0.27769271882983526,0.9054559051170531,0.31781563405350743 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004033114743801995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.877,0.39147234,0.50891067,82.5993,0.36016157,0.60219135,0.81735814,0.91840196,0.5969422,0.63214319,0.57397697,0.72230032,0.094867125,0.68214246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.15607e+00 1.23467e-08 -2.28800e+00] (Cartesian), [-0.99999307 -0.99999306 -0.50000052] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.877045719360765,0.39147055715345214,0.5089080499503228,82.59931757168603,0.3601615781295171,0.3978155823457734,0.18264186411619052,0.0815975226093113,0.403064729776496,0.3678568156647149,0.4260225141803682,0.2777066099744063,0.905132878330203,0.3178570173515607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.82678854e-16 4.08470733e-17] [ 0.00000000e+00 -1.00000000e+00 -1.79945162e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.877045719360765,0.39147055715345214,0.5089080499503228,82.59931757168603,0.3601615781295171,0.3978155823457734,0.18264186411619052,0.0815975226093113,0.403064729776496,0.3678568156647149,0.4260225141803682,0.2777066099744063,0.905132878330203,0.3178570173515607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040339591650252965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8156,0.39136304,0.50952856,82.5933,0.35944992,0.60206454,0.8175056,0.91835545,0.59706004,0.63246618,0.57390123,0.72229019,0.095186106,0.6821063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.09301e+00 1.58152e-07 -2.27607e+00] (Cartesian), [-0.99999423 -0.99999414 -0.50001305] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.815628589935256,0.39135654710781814,0.5095213677987571,82.59328739303162,0.35944996118509165,0.6020703574644537,0.8175056425796073,0.9183423982853902,0.5970658579863406,0.6324662246594135,0.5738881781575811,0.7222960056228778,0.09518615160118642,0.6820932469167653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.31547577e-07 -1.00000032e+00 -3.63368542e-08] [-9.99999982e-01 2.31547577e-07 1.64183950e-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=8.815628589935256,0.39135654710781814,0.5095213677987571,82.59328739303162,0.35944996118509165,0.6020703574644537,0.8175056425796073,0.9183423982853902,0.5970658579863406,0.6324662246594135,0.5738881781575811,0.7222960056228778,0.09518615160118642,0.6820932469167653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004034785620003323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.7543,0.39124773,0.51010361,82.5876,0.3587629,0.60194176,0.81764662,0.91830991,0.59717561,0.63277742,0.57382585,0.72227965,0.095499842,0.68207372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.03003e+00 1.51862e-08 -2.26377e+00] (Cartesian), [-0.99999276 -0.99999275 -0.49998761] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.754348547028746,0.3912452526037786,0.5101063430412088,82.58761961353812,0.35876290572545044,0.3980654781571302,0.18235338813807173,0.08170248216789044,0.4028316350935581,0.3672225883672122,0.4261865342570521,0.27772759436809147,0.9045001621725517,0.3179386670473745 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.00687853e-17 -6.31758000e-18] [ 0.00000000e+00 1.00000000e+00 -4.83150943e-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=8.754348547028746,0.3912452526037786,0.5101063430412088,82.58761961353812,0.35876290572545044,0.3980654781571302,0.18235338813807173,0.08170248216789044,0.4028316350935581,0.3672225883672122,0.4261865342570521,0.27772759436809147,0.9045001621725517,0.3179386670473745 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00403557402712732 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6933,0.3911403,0.51065763,82.5823,0.35810671,0.60182389,0.81777861,0.91826576,0.59728806,0.63307427,0.57375096,0.72226851,0.095804825,0.68204582 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.07922e-05 1.19082e-07 -1.72571e-05] (Cartesian), [-2.18119367e-06 -2.11115088e-06 -3.89361418e-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=8.693254997645015,0.39113819335726696,0.5106563818110921,82.58230145128559,0.6418933218323419,0.39817396458564636,0.817778643255481,0.08173035075477131,0.40270979693469844,0.6330743094851747,0.42624514528572033,0.277729346600738,0.09580485991149759,0.31795028448488716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.56539255e-08 -1.00000028e+00 -2.01542143e-08] [-1.00000024e+00 2.56539255e-08 -1.42867552e-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=8.693254997645015,0.39113819335726696,0.5106563818110921,82.58230145128559,0.6418933218323419,0.39817396458564636,0.817778643255481,0.08173035075477131,0.40270979693469844,0.6330743094851747,0.42624514528572033,0.277729346600738,0.09580485991149759,0.31795028448488716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004036361059618564 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6322,0.39103589,0.51120224,82.5768,0.35746272,0.6017074,0.81790542,0.91822169,0.59739873,0.63336634,0.57367747,0.72225728,0.096107048,0.68201877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72522e-01 -1.15172e-08 -2.18951e+00] (Cartesian), [-8.52754193e-08 -9.20994055e-08 -5.00003059e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.632194757083083,0.3910367213894,0.511200522389637,82.57677116272532,0.35746271273563646,0.6017073141209053,0.8179054175573754,0.9182186264253951,0.5973986420210777,0.6333663320141316,0.573674412007221,0.7222571900775372,0.09610704482335931,0.6820157129806539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.35927751e-07 -9.99999632e-01 7.28850693e-08] [-1.00000071e+00 -7.35927751e-07 -9.57491492e-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=8.632194757083083,0.3910367213894,0.511200522389637,82.57677116272532,0.35746271273563646,0.6017073141209053,0.8179054175573754,0.9182186264253951,0.5973986420210777,0.6333663320141316,0.573674412007221,0.7222571900775372,0.09610704482335931,0.6820157129806539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004037118282695295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5714,0.39092797,0.51171337,82.5713,0.35684399,0.6015956,0.81802696,0.91817848,0.59750699,0.63364688,0.5736044,0.7222455,0.096403271,0.68199534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74335e-05 -1.69117e-07 -8.54261e-06] (Cartesian), [-1.86084542e-06 -1.96178519e-06 -1.94069451e-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=8.571360981449432,0.3909355354677339,0.5117135336422333,82.5712826881286,0.6431559563046223,0.39840249320568044,0.818026909467295,0.08181958105301712,0.40249110306770053,0.6336468255452901,0.42639365529522966,0.2777525887360872,0.09640322031998516,0.31800272038337485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.83929912e-07 -9.99999540e-01 8.23191315e-08] [-1.00000069e+00 -7.83929912e-07 -9.76393688e-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=8.571360981449432,0.3909355354677339,0.5117135336422333,82.5712826881286,0.6431559563046223,0.39840249320568044,0.818026909467295,0.08181958105301712,0.40249110306770053,0.6336468255452901,0.42639365529522966,0.2777525887360872,0.09640322031998516,0.31800272038337485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004037871221774735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5107,0.39083742,0.51221404,82.5658,0.35624244,0.60148601,0.81814154,0.91813542,0.59761296,0.63392068,0.57353214,0.72223354,0.096694619,0.68197298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.09139e-05 2.44006e-08 -8.41777e-06] (Cartesian), [-2.34341241e-06 -2.32874106e-06 -1.91852250e-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=8.510651777123062,0.39083877079181967,0.5122145338766257,82.5657510825164,0.643757563549874,0.3985116563147819,0.818141547371295,0.08186266207039505,0.4023847035315973,0.6339206865729093,0.4264659377108839,0.27776412226104097,0.0966946261518471,0.31802509704448045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.65868854e-16 2.88460940e-17] [ 0.00000000e+00 -1.00000000e+00 2.53509154e-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=8.510651777123062,0.39083877079181967,0.5122145338766257,82.5657510825164,0.643757563549874,0.3985116563147819,0.818141547371295,0.08186266207039505,0.4023847035315973,0.6339206865729093,0.4264659377108839,0.27776412226104097,0.0966946261518471,0.31802509704448045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004038604576711194 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4501,0.39075277,0.51269216,82.5607,0.35566248,0.60137979,0.81824977,0.91809348,0.59771585,0.63418402,0.57346162,0.72222198,0.096976778,0.6819526 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.34883e-01 -1.00618e-07 -4.29913e+00] (Cartesian), [-3.32169599e-07 -3.93115685e-07 -9.99986217e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.450100122717739,0.3907491116617869,0.5126963735018335,82.56066816737955,0.6443374852864525,0.6013794260815062,0.18175019914787635,0.9181072599108648,0.597715487823999,0.36581594702308207,0.5734754067651822,0.7222216174334932,0.903023191107748,0.681966378455684 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.75227061e-17 -1.04241120e-18] [ 0.00000000e+00 -1.00000000e+00 1.83147036e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.450100122717739,0.3907491116617869,0.5126963735018335,82.56066816737955,0.6443374852864525,0.6013794260815062,0.18175019914787635,0.9181072599108648,0.597715487823999,0.36581594702308207,0.5734754067651822,0.7222216174334932,0.903023191107748,0.681966378455684 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004039310185247711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.3898,0.39066485,0.51314692,82.5556,0.3551061,0.60127791,0.8183526,0.91805218,0.59781631,0.63443649,0.57339167,0.7222097,0.097252862,0.6819354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.92111e+00 -1.19309e-07 -4.32395e+00] (Cartesian), [-0.99999618 -0.99999625 -0.99998589] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.389825381150525,0.390659366879785,0.5131497861034441,82.55561596599593,0.6448938635974917,0.6012816916223565,0.1816473623309825,0.9180662917323228,0.5978200939885898,0.3655634691173856,0.5734057849998582,0.7222134819150166,0.9027471011132777,0.6819495140639342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.81144033e-17 -5.26797656e-17] [ 0.00000000e+00 -1.00000000e+00 -1.73233833e-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=8.389825381150525,0.390659366879785,0.5131497861034441,82.55561596599593,0.6448938635974917,0.6012816916223565,0.1816473623309825,0.9180662917323228,0.5978200939885898,0.3655634691173856,0.5734057849998582,0.7222134819150166,0.9027471011132777,0.6819495140639342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004040001333495197 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.3298,0.3905736,0.51358976,82.5507,0.35456781,0.60117877,0.81845014,0.91801158,0.59791443,0.63468079,0.57332302,0.72219721,0.097523531,0.68191979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.86599e-05 5.17758e-08 -2.20085e-05] (Cartesian), [-1.92893530e-06 -1.89710632e-06 -5.16065316e-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=8.329759179090116,0.3905724829301808,0.5135869753999457,82.5506673240738,0.645432208920373,0.39881932096186623,0.8184501523143757,0.08198326432494785,0.4020836586831884,0.6346808034390311,0.42667181625118933,0.2778008743567466,0.0975235468966283,0.3180750483523582 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.50468303e-16 1.70777210e-17] [ 0.00000000e+00 1.00000000e+00 4.87878885e-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=8.329759179090116,0.3905724829301808,0.5135869753999457,82.5506673240738,0.645432208920373,0.39881932096186623,0.8184501523143757,0.08198326432494785,0.4020836586831884,0.6346808034390311,0.42667181625118933,0.2778008743567466,0.0975235468966283,0.3180750483523582 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004040675145338458 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2699,0.3904884,0.51400863,82.5458,0.35404655,0.60108232,0.81854286,0.91797197,0.59800988,0.63491771,0.57325605,0.72218515,0.097787247,0.68190531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.24676e-01 -3.76368e-08 -4.21829e+00] (Cartesian), [-1.87033849e-06 -1.89364795e-06 -9.99994868e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.269868028789235,0.39049180626715946,0.5140123713450427,82.54578604357923,0.6459534359659602,0.3989157968919108,0.8185428495259393,0.08203316331182853,0.4019882374723096,0.63491770062365,0.42674908644128395,0.27781297162950636,0.09778723544645097,0.31809982294175976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.71176057e-16 2.41212319e-17] [0.00000000e+00 1.00000000e+00 8.75234371e-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=8.269868028789235,0.39049180626715946,0.5140123713450427,82.54578604357923,0.6459534359659602,0.3989157968919108,0.8185428495259393,0.08203316331182853,0.4019882374723096,0.63491770062365,0.42674908644128395,0.27781297162950636,0.09778723544645097,0.31809982294175976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004041331593802406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2102,0.3904168,0.51442109,82.5412,0.35354468,0.60098926,0.8186309,0.91793357,0.59810256,0.63514557,0.57319077,0.72217314,0.098042751,0.68189195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.47064e+00 -5.04551e-08 -2.14857e+00] (Cartesian), [-0.99999449 -0.99999452 -0.50000217] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.210233583286488,0.3904129861076036,0.5144183041255443,82.54119525640492,0.35354466846079635,0.39901623689127064,0.18136908433202506,0.08206425995363853,0.40190293102637975,0.3648544160357159,0.42680705247634076,0.2778323582609534,0.9019572334588379,0.31810587702628945 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.00906498e-17 3.52836753e-17] [0.00000000e+00 1.00000000e+00 1.07106146e-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=8.210233583286488,0.3904129861076036,0.5144183041255443,82.54119525640492,0.35354466846079635,0.39901623689127064,0.18136908433202506,0.08206425995363853,0.40190293102637975,0.3648544160357159,0.42680705247634076,0.2778323582609534,0.9019572334588379,0.31810587702628945 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004041971010683992 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.1508,0.39034205,0.51480836,82.5369,0.35306191,0.60089928,0.81871376,0.91789587,0.59819236,0.63536453,0.5731269,0.72216143,0.098289585,0.68187972 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.40951e+00 -4.05406e-08 -2.13529e+00] (Cartesian), [-0.99999282 -0.99999285 -0.49999614] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.150837601977596,0.3903386482111939,0.5148075077674231,82.53686733455959,0.35306190172891694,0.39910788368658157,0.18128622645422743,0.08210799107948663,0.4018148116777549,0.36463545549155907,0.42687695861036623,0.2778457413236217,0.9017104022153132,0.3181241390172995 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.21086276e-17 -1.49815794e-17] [ 0.00000000e+00 -1.00000000e+00 -2.13056352e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.150837601977596,0.3903386482111939,0.5148075077674231,82.53686733455959,0.35306190172891694,0.39910788368658157,0.18128622645422743,0.08210799107948663,0.4018148116777549,0.36463545549155907,0.42687695861036623,0.2778457413236217,0.9017104022153132,0.3181241390172995 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004042587818196698 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.0917,0.3902641,0.51518222,82.5328,0.35259852,0.60081264,0.81879189,0.91785922,0.59827953,0.63557438,0.57306448,0.72214964,0.098529648,0.68186934 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.34870e+00 -7.74027e-08 -2.12201e+00] (Cartesian), [-0.99999533 -0.99999538 -0.50000777] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=8.091720404464816,0.3902667557185105,0.5151774159117689,82.53276321405946,0.352598494682798,0.6008172852525586,0.8187918655296175,0.9178514516305873,0.5982841831826051,0.6355743571856451,0.5730567119500614,0.7221542903644669,0.09852962355843105,0.6818615768959342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.79187402e-17 1.78991233e-17] [ 0.00000000e+00 -1.00000000e+00 1.83647503e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.091720404464816,0.3902667557185105,0.5151774159117689,82.53276321405946,0.352598494682798,0.6008172852525586,0.8187918655296175,0.9178514516305873,0.5982841831826051,0.6355743571856451,0.5730567119500614,0.7221542903644669,0.09852962355843105,0.6818615768959342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040431947742345315 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.0329,0.39019532,0.51552988,82.5285,0.35214876,0.60072838,0.81886643,0.91782322,0.59836453,0.63577937,0.57300337,0.72213779,0.098765085,0.68185939 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.10975e-01 4.63362e-08 -4.10954e+00] (Cartesian), [-2.48347407e-06 -2.45390771e-06 -9.99987507e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.032861580988166,0.3901955289245747,0.5155366199872118,82.52847269005942,0.6478512579095685,0.39926914883112175,0.8188664467336657,0.0821892719098598,0.40163300563336213,0.6357793871427209,0.42700912759619714,0.2778597404707739,0.09876510017416375,0.31815310238176453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.52786697e-07 -1.00000064e+00 -9.34732926e-08] [-9.99999534e-01 7.52786697e-07 8.17125362e-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=8.032861580988166,0.3901955289245747,0.5155366199872118,82.52847269005942,0.6478512579095685,0.39926914883112175,0.8188664467336657,0.0821892719098598,0.40163300563336213,0.6357793871427209,0.42700912759619714,0.2778597404707739,0.09876510017416375,0.31815310238176453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004043777195923572 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9743,0.39012829,0.51588227,82.5245,0.35171778,0.60064722,0.81893682,0.91778829,0.59844639,0.63597469,0.57294432,0.72212651,0.098990329,0.68185029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65289e-05 -2.92169e-10 -2.16796e-05] (Cartesian), [-1.73618962e-06 -1.73637745e-06 -5.28759182e-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=7.974266534592834,0.39013003617808445,0.5158794886251026,82.52454274136791,0.6482822232314649,0.39935104387379106,0.818936820207004,0.08220642162252068,0.4015518772330171,0.6359746919780913,0.4270503892472284,0.27787174999667186,0.09899032857542668,0.31814442719518254 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.26936434e-16 2.64035664e-17] [ 0.00000000e+00 1.00000000e+00 -1.35249326e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.974266534592834,0.39013003617808445,0.5158794886251026,82.52454274136791,0.6482822232314649,0.39935104387379106,0.818936820207004,0.08220642162252068,0.4015518772330171,0.6359746919780913,0.4270503892472284,0.27787174999667186,0.09899032857542668,0.31814442719518254 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044344120275514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9159,0.39007567,0.5162142,82.5207,0.35130174,0.60056865,0.8190039,0.91775437,0.59852579,0.63616336,0.5728869,0.72211546,0.099209124,0.68184184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.16775e+00 -1.22701e-07 -2.08183e+00] (Cartesian), [-0.99999147 -0.99999154 -0.50000334] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.915947137433499,0.3900671419337693,0.5162099933729157,82.52072916213037,0.35130170086732027,0.3994398426914525,0.1809960596790549,0.0822422849481188,0.40148270493452554,0.36383659629341486,0.42710976067818596,0.2778930393128678,0.9007908364069753,0.3181548115372155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.61215548e-07 1.00000077e+00 1.09524478e-07] [ 9.99999501e-01 -8.61215548e-07 -9.13805752e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.915947137433499,0.3900671419337693,0.5162099933729157,82.52072916213037,0.35130170086732027,0.3994398426914525,0.1809960596790549,0.0822422849481188,0.40148270493452554,0.36383659629341486,0.42710976067818596,0.2778930393128678,0.9007908364069753,0.3181548115372155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044889962096264 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.8579,0.39000242,0.51652477,82.517,0.3509018,0.60049285,0.81906692,0.91772135,0.59860283,0.63634501,0.57283082,0.72210439,0.099421542,0.68183445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.10804e+00 9.29580e-08 -2.06834e+00] (Cartesian), [-0.99999389 -0.99999383 -0.49999397] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.857934299112454,0.3900056737963144,0.5165252135918067,82.5169579228074,0.35090182958272476,0.39951328816512244,0.18093311049295227,0.0822846765239198,0.4014033059538984,0.3636550185621403,0.42717520299914313,0.27790174238872134,0.9005784880176574,0.31817158194092654 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.13989172e-16 -1.72730142e-17] [ 0.00000000e+00 1.00000000e+00 -3.31107824e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.857934299112454,0.3900056737963144,0.5165252135918067,82.5169579228074,0.35090182958272476,0.39951328816512244,0.18093311049295227,0.0822846765239198,0.4014033059538984,0.3636550185621403,0.42717520299914313,0.27790174238872134,0.9005784880176574,0.31817158194092654 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004045419068385395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.8002,0.38995154,0.5168329,82.5134,0.35051742,0.60041978,0.81912669,0.91768937,0.5986772,0.6365193,0.57277667,0.7220937,0.099626458,0.68182772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.04864e+00 7.68241e-08 -2.05493e+00] (Cartesian), [-0.99999772 -0.99999767 -0.50001157] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.800206478751868,0.3899476288698886,0.5168276731431427,82.51341108217562,0.35051744321966505,0.6004220889123613,0.8191267172979121,0.9176778041438176,0.5986795071245019,0.6365193269648459,0.5727650999312712,0.7220960113835218,0.09962648301493168,0.6818161528555318 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.49193591e-07 -1.00000000e+00 2.33724878e-08] [-1.00000052e+00 -3.49193591e-07 -5.82710970e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.800206478751868,0.3899476288698886,0.5168276731431427,82.51341108217562,0.35051744321966505,0.6004220889123613,0.8191267172979121,0.9176778041438176,0.5986795071245019,0.6365193269648459,0.5727650999312712,0.7220960113835218,0.09962648301493168,0.6818161528555318 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004045929695238756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7428,0.3898848,0.51711267,82.5098,0.35014698,0.60034911,0.81918342,0.91765808,0.59874919,0.63668749,0.57272391,0.72208321,0.099825226,0.68182159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.93877e-01 1.32452e-07 -3.97331e+00] (Cartesian), [-2.07279308e-06 -1.98504305e-06 -9.99987221e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.742780769588391,0.38989193366700337,0.5171185526297303,82.50982860969528,0.6498530653693223,0.6003470844913663,0.18081662806137833,0.9176708568615068,0.5987471563489923,0.36331255638494314,0.5727366903921653,0.7220811843913013,0.9001748176723486,0.6818343685656836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.07502997e-17 -6.18827970e-18] [ 0.00000000e+00 -1.00000000e+00 -1.38782612e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.742780769588391,0.38989193366700337,0.5171185526297303,82.50982860969528,0.6498530653693223,0.6003470844913663,0.18081662806137833,0.9176708568615068,0.5987471563489923,0.36331255638494314,0.5727366903921653,0.7220811843913013,0.9001748176723486,0.6818343685656836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00404642221742224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.6857,0.38984087,0.51738944,82.5065,0.34979303,0.60028147,0.81923651,0.91762777,0.5988186,0.63684781,0.57267273,0.72207285,0.10001643,0.68181644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.90471e-01 -3.56201e-08 -3.94613e+00] (Cartesian), [-1.71685811e-06 -1.74063518e-06 -9.99992300e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.685683376842447,0.3898381694333892,0.517393521935529,82.50653803112003,0.6502069534061445,0.6002797421837927,0.1807634821303988,0.9176354686688049,0.5988168741142519,0.3631521773993059,0.5726804337023932,0.7220711171821796,0.899983554355822,0.6818241397231128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.39656197e-17 -8.78360990e-18] [ 0.00000000e+00 -1.00000000e+00 -1.15018806e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.685683376842447,0.3898381694333892,0.517393521935529,82.50653803112003,0.6502069534061445,0.6002797421837927,0.1807634821303988,0.9176354686688049,0.5988168741142519,0.3631521773993059,0.5726804337023932,0.7220711171821796,0.899983554355822,0.6818241397231128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004046895744762944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.6289,0.38978096,0.5176631,82.5033,0.34945274,0.60021635,0.81928722,0.91759861,0.59888551,0.637002,0.57262336,0.72206288,0.10020066,0.68181159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.87224e+00 -1.04958e-07 -2.01443e+00] (Cartesian), [-1.00000009 -1.00000016 -0.50001335] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.6288975939216765,0.38978671407257404,0.5176573543722577,82.50330962991131,0.34945270164800224,0.6002162307193857,0.8192871825236202,0.9175852535983728,0.5988853918491168,0.6370019689123174,0.5726100090854949,0.7220627607661125,0.1002006203764648,0.6817982410744803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.25894612e-16 -6.09158418e-18] [ 0.00000000e+00 1.00000000e+00 -1.35581895e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.6288975939216765,0.38978671407257404,0.5176573543722577,82.50330962991131,0.34945270164800224,0.6002162307193857,0.8192871825236202,0.9175852535983728,0.5988853918491168,0.6370019689123174,0.5726100090854949,0.7220627607661125,0.1002006203764648,0.6817982410744803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004047354254828432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5724,0.38974433,0.51790714,82.5002,0.34912597,0.60015366,0.81933507,0.91757034,0.5989501,0.63715001,0.57257555,0.72205312,0.10037833,0.68180719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.81402e+00 -5.95256e-08 -2.00083e+00] (Cartesian), [-0.9999939 -0.99999394 -0.49999169] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.572432100925581,0.38973717482076453,0.5179095593616558,82.50024763143242,0.3491259451478492,0.39985241971856844,0.18066491452543934,0.08243796741143972,0.4010559829489466,0.362849971800314,0.42743276333454405,0.2779529602900779,0.8996216510569217,0.31820111637338555 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.62351664e-18 -1.59683266e-17] [ 0.00000000e+00 1.00000000e+00 1.63457616e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.572432100925581,0.38973717482076453,0.5179095593616558,82.50024763143242,0.3491259451478492,0.39985241971856844,0.18066491452543934,0.08243796741143972,0.4010559829489466,0.362849971800314,0.42743276333454405,0.2779529602900779,0.8996216510569217,0.31820111637338555 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004047799859395878 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5163,0.38968641,0.51815388,82.4973,0.34881134,0.60009316,0.81938053,0.91754285,0.59901257,0.63729255,0.57252918,0.72204359,0.10055033,0.68180323 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.40156e-01 -3.00917e-08 -1.93245e+00] (Cartesian), [-8.55924354e-07 -8.76471650e-07 -5.00006645e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.516284687879885,0.38968960636939864,0.5181519631451756,82.49730244358123,0.34881132569300766,0.6000922915089162,0.8193805209027669,0.9175362015260558,0.5990116999179316,0.6372925429993732,0.5725225302086925,0.7220427200058501,0.10055031706973384,0.6817965832881496 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.55167208e-16 1.75899619e-17] [ 0.00000000e+00 1.00000000e+00 -1.61293692e-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=7.516284687879885,0.38968960636939864,0.5181519631451756,82.49730244358123,0.34881132569300766,0.6000922915089162,0.8193805209027669,0.9175362015260558,0.5990116999179316,0.6372925429993732,0.5725225302086925,0.7220427200058501,0.10055031706973384,0.6817965832881496 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004048228151856544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4605,0.38963876,0.51838349,82.4945,0.34850952,0.60003498,0.81942347,0.91751632,0.59907273,0.63742929,0.57248441,0.72203435,0.10071561,0.68179951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53864e-05 -5.89368e-08 -7.15173e-06] (Cartesian), [-1.92482478e-06 -1.96537402e-06 -1.83562648e-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=7.460464267964235,0.38964401340275934,0.5183836843318205,82.49445339091896,0.6514904622626176,0.3999630750028378,0.8194234483033453,0.08248184752723575,0.4009253199814511,0.6374292676788885,0.42751375500522526,0.27796370147671823,0.10071558821541973,0.3181986575303475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.60747981e-17 1.55797583e-19] [ 0.00000000e+00 1.00000000e+00 3.83470444e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.460464267964235,0.38964401340275934,0.5183836843318205,82.49445339091896,0.6514904622626176,0.3999630750028378,0.8194234483033453,0.08248184752723575,0.4009253199814511,0.6374292676788885,0.42751375500522526,0.27796370147671823,0.10071558821541973,0.3181986575303475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004048643987263606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.405,0.38960162,0.51860905,82.4917,0.34821903,0.59997885,0.81946437,0.91749054,0.59913081,0.63756089,0.57244112,0.7220254,0.10087527,0.68179603 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53584e-05 1.56349e-08 -1.81551e-05] (Cartesian), [-1.77650637e-06 -1.76566753e-06 -4.73840551e-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=7.404967252105654,0.38960034675723304,0.5186066214458722,82.49170294038623,0.6517809798035207,0.4000193780993473,0.8194643705762705,0.08250471882079147,0.4008674202728846,0.6375608973025155,0.4275541406648977,0.27797282529262146,0.10087527522669683,0.31819922776095244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.11843827e-17 -5.10534570e-18] [ 0.00000000e+00 1.00000000e+00 -1.86016183e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.404967252105654,0.38960034675723304,0.5186066214458722,82.49170294038623,0.6517809798035207,0.4000193780993473,0.8194643705762705,0.08250471882079147,0.4008674202728846,0.6375608973025155,0.4275541406648977,0.27797282529262146,0.10087527522669683,0.31819922776095244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040490463552316286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.3498,0.38956162,0.51881684,82.489,0.3479394,0.59992472,0.81950304,0.91746567,0.59918692,0.63768786,0.57239923,0.72201666,0.10102966,0.68179285 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.70210e-01 -5.50979e-08 -3.78408e+00] (Cartesian), [-5.71795088e-07 -6.10282375e-07 -9.99987222e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.349800627945569,0.3895580520851435,0.5188209317383611,82.48901836826141,0.6520605848297729,0.5999241250476486,0.18049693987011664,0.9174784502507252,0.5991863327071383,0.3623121192263233,0.5724120082745112,0.7220160679680296,0.8989703225102628,0.6818056293847845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.17320185e-17 -1.35408155e-17] [ 0.00000000e+00 1.00000000e+00 -1.94753124e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.349800627945569,0.3895580520851435,0.5188209317383611,82.48901836826141,0.6520605848297729,0.5999241250476486,0.18049693987011664,0.9174784502507252,0.5991863327071383,0.3623121192263233,0.5724120082745112,0.7220160679680296,0.8989703225102628,0.6818056293847845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004049434427830983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.295,0.38951337,0.51902673,82.4865,0.34767129,0.59987263,0.81953943,0.91744163,0.59924096,0.6378094,0.57235882,0.72200819,0.10117811,0.68179002 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60887e-05 -5.89357e-08 -1.17426e-05] (Cartesian), [-1.98663180e-06 -2.02811359e-06 -3.09592263e-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=7.2949648373158285,0.38951813053368867,0.5190260684797793,82.48650579017833,0.6523286863364166,0.4001253589779141,0.819539405879891,0.08255527611291269,0.40075703032581367,0.6378093760692289,0.4276380842727119,0.27798980002916274,0.10117809102371127,0.31820688822434917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.67991064e-16 2.46994855e-17] [0.00000000e+00 1.00000000e+00 1.24951573e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2949648373158285,0.38951813053368867,0.5190260684797793,82.48650579017833,0.6523286863364166,0.4001253589779141,0.819539405879891,0.08255527611291269,0.40075703032581367,0.6378093760692289,0.4276380842727119,0.27798980002916274,0.10117809102371127,0.31820688822434917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040498060905977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2405,0.38947586,0.51921829,82.4841,0.34741524,0.59982284,0.81957384,0.91741834,0.59929282,0.63792525,0.57231984,0.722,0.10132033,0.68178756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.63556e-01 -1.24702e-08 -3.73071e+00] (Cartesian), [-1.75530147e-06 -1.76414552e-06 -9.99998669e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.24047608152476,0.38947973526267043,0.519220331878032,82.48411513759163,0.6525847552743229,0.40017539956751724,0.819573839530639,0.08258298949328524,0.40070542158643474,0.6379252420054635,0.4276814912991409,0.2779982384595008,0.10132032221876887,0.31821377536429973 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.00973760e-16 5.19943548e-18] [ 0.00000000e+00 -1.00000000e+00 -5.83795773e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.24047608152476,0.38947973526267043,0.519220331878032,82.48411513759163,0.6525847552743229,0.40017539956751724,0.819573839530639,0.08258298949328524,0.40070542158643474,0.6379252420054635,0.4276814912991409,0.2779982384595008,0.10132032221876887,0.31821377536429973 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004050164142566592 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.1863,0.38944937,0.51940498,82.4818,0.34716901,0.59977486,0.81960658,0.91739597,0.59934276,0.63803682,0.57228229,0.72199211,0.10145743,0.68178523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.64631e+00 -5.92472e-08 -3.75875e+00] (Cartesian), [-0.99999623 -0.99999627 -0.99998914] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.186320050608727,0.3894430494168846,0.5194073876525382,82.48178030798182,0.6528309647146706,0.5997786173528263,0.18039340048868177,0.9174068278857708,0.5993465097753765,0.3619631618866269,0.5722931508601867,0.7219958621025531,0.8985425514137417,0.681796085187085 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.64534869e-17 1.94628972e-17] [ 0.00000000e+00 -1.00000000e+00 -8.88855023e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.186320050608727,0.3894430494168846,0.5194073876525382,82.48178030798182,0.6528309647146706,0.5997786173528263,0.18039340048868177,0.9174068278857708,0.5993465097753765,0.3619631618866269,0.5722931508601867,0.7219958621025531,0.8985425514137417,0.681796085187085 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040505088177203025 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.1325,0.38941465,0.51959341,82.4795,0.34693298,0.59972883,0.81963765,0.91737441,0.5993908,0.63814382,0.5722461,0.72198443,0.10158935,0.68178315 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.36075e+00 1.03241e-07 -1.89343e+00] (Cartesian), [-0.99999691 -0.99999684 -0.50001493] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.132509387105477,0.3894074773775487,0.5195859532093704,82.47952574789781,0.34693301509784413,0.5997319558185628,0.8196376904413234,0.9173594875138644,0.599393930249938,0.638143853000015,0.5722311725712033,0.7219875542497061,0.10158938887347516,0.6817682221805494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.08923269e-16 -3.40982158e-17] [ 0.00000000e+00 -1.00000000e+00 2.43941800e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.132509387105477,0.3894074773775487,0.5195859532093704,82.47952574789781,0.34693301509784413,0.5997319558185628,0.8196376904413234,0.9173594875138644,0.599393930249938,0.638143853000015,0.5722311725712033,0.7219875542497061,0.10158938887347516,0.6817682221805494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004050840988104631 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.079,0.38937703,0.51976268,82.4774,0.34670595,0.59968443,0.81966718,0.91735362,0.59943708,0.63824666,0.57221127,0.72197705,0.10171634,0.68178116 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.07878e+00 3.95012e-08 -5.44285e-02] (Cartesian), [-9.99993734e-01 -9.99993706e-01 -3.07230994e-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=7.079032222548164,0.38937385603062674,0.5197579035888908,82.4773622940468,0.6532940616030309,0.40032185311604795,0.8196671983259893,0.08264330462596048,0.4005691976389707,0.6382466710511048,0.42778565875636754,0.2780292282068815,0.10171635057057807,0.31821576399182483 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.45919238e-16 -3.18871392e-18] [ 0.00000000e+00 1.00000000e+00 1.06890739e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.079032222548164,0.38937385603062674,0.5197579035888908,82.4773622940468,0.6532940616030309,0.40032185311604795,0.8196671983259893,0.08264330462596048,0.4005691976389707,0.6382466710511048,0.42778565875636754,0.2780292282068815,0.10171635057057807,0.31821576399182483 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004051161411330076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.0259,0.38934514,0.51991916,82.4753,0.3464882,0.59964174,0.81969507,0.91733347,0.59948162,0.63834531,0.57217763,0.72196988,0.10183854,0.68177939 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.50367e-01 -1.93809e-08 -3.62502e+00] (Cartesian), [-1.81704274e-07 -1.95874321e-07 -9.99990904e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.025899876599886,0.3893415125485494,0.5199223508477742,82.47528126812907,0.6535117977519891,0.5996415507956983,0.18030492746303514,0.9173425654299663,0.5994814301700995,0.3616546831993432,0.5721867298847201,0.7219696957468016,0.8981614556322128,0.6817884901555726 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.29028070e-17 6.74527592e-18] [ 0.00000000e+00 -1.00000000e+00 -8.44581870e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.025899876599886,0.3893415125485494,0.5199223508477742,82.47528126812907,0.6535117977519891,0.5996415507956983,0.18030492746303514,0.9173425654299663,0.5994814301700995,0.3616546831993432,0.5721867298847201,0.7219696957468016,0.8981614556322128,0.6817884901555726 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00405146835973962 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=6.9731,0.38931035,0.52008432,82.4733,0.34628019,0.59960097,0.81972153,0.91731418,0.59952434,0.63843945,0.57214532,0.72196297,0.10195565,0.68177785 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.97288e+00 9.71466e-09 -5.41581e-02] (Cartesian), [-9.99995772e-01 -9.99995764e-01 -6.58185103e-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=6.973116702382419,0.389310494066806,0.5200786758110113,82.47331742470305,0.6537198085790286,0.4004032633065828,0.8197215377280259,0.08267924150474237,0.4004798903842033,0.638439448947828,0.42784809853477124,0.27804125931228696,0.10195564947668752,0.3182155654850207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.80371835e-16 9.16612021e-18] [ 0.00000000e+00 1.00000000e+00 -4.71166760e-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=6.973116702382419,0.389310494066806,0.5200786758110113,82.47331742470305,0.6537198085790286,0.4004032633065828,0.8197215377280259,0.08267924150474237,0.4004798903842033,0.638439448947828,0.42784809853477124,0.27804125931228696,0.10195564947668752,0.3182155654850207 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004051765333847053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=6.9207,0.38928143,0.52022194,82.4714,0.34608024,0.59956168,0.81974659,0.91729552,0.59956549,0.63853007,0.57211414,0.72195628,0.1020684,0.68177634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.21942e-01 -2.47012e-08 -1.78640e+00] (Cartesian), [-1.83144866e-06 -1.84978602e-06 -4.99990097e-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=6.920677461802261,0.38928056045737247,0.5202288981122867,82.47141702595047,0.3460802326488345,0.4004364755050587,0.18025340086431188,0.08271438007860255,0.4004326649930394,0.36146992351771506,0.4278957588583199,0.2780418816124275,0.8979315909898072,0.31823356091604604 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.44280547e-17 4.25793125e-18] [ 0.00000000e+00 1.00000000e+00 1.81357191e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=6.920677461802261,0.38928056045737247,0.5202288981122867,82.47141702595047,0.3460802326488345,0.4004364755050587,0.18025340086431188,0.08271438007860255,0.4004326649930394,0.36146992351771506,0.4278957588583199,0.2780418816124275,0.8979315909898072,0.31823356091604604 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 0.004000844303248834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1698,0.4016276,0.46259557,82.4937,0.40692385,0.60987376,0.80661602,0.91978561,0.59244049,0.61124929,0.5743113,0.72125789,0.090314235,0.69217436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37508e-01 -2.60052e-07 -2.56141e+00] (Cartesian), [-4.16691856e-07 -5.32628151e-07 -4.99999558e-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=11.169790152948387,0.4016296477340674,0.46259633999719846,82.49369687647959,0.40692379439106385,0.6098732880360387,0.8066159642799583,0.9197860559252702,0.5924400202981144,0.611249232389367,0.5743117431466676,0.7212574147039805,0.09031417722324524,0.6921748061187698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.88020949e-17 1.88949726e-17] [ 0.00000000e+00 -1.00000000e+00 -1.49472305e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.169790152948387,0.4016296477340674,0.46259633999719846,82.49369687647959,0.40692379439106385,0.6098732880360387,0.8066159642799583,0.9197860559252702,0.5924400202981144,0.611249232389367,0.5743117431466676,0.7212574147039805,0.09031417722324524,0.6921748061187698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008496064981745 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.171,0.40163817,0.46256378,82.4932,0.40695277,0.60987831,0.80661102,0.91978538,0.592439,0.61123459,0.57431201,0.7212562,0.090318428,0.6921823 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75099e-01 4.25442e-07 -5.12300e+00] (Cartesian), [-2.52496697e-06 -2.33531981e-06 -9.99992956e-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=11.170952157753588,0.4016370984120102,0.46256782259472023,82.49322262585649,0.5930473225406854,0.3901192565459868,0.8066111107385132,0.08022166494971006,0.407558574827557,0.6112346842122645,0.42569503391885144,0.2787413738306943,0.09031852284070385,0.3078247420411959 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.66634642e-18 9.45682643e-18] [ 0.00000000e+00 1.00000000e+00 -4.42096138e-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=11.170952157753588,0.4016370984120102,0.46256782259472023,82.49322262585649,0.5930473225406854,0.3901192565459868,0.8066111107385132,0.08022166494971006,0.407558574827557,0.6112346842122645,0.42569503391885144,0.2787413738306943,0.09031852284070385,0.3078247420411959 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008550252886785 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1721,0.40164338,0.46253614,82.4927,0.40698172,0.60988287,0.806606,0.91978514,0.59243749,0.61121987,0.57431274,0.7212545,0.090322593,0.69219022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18472e+01 2.55318e-07 -5.12319e+00] (Cartesian), [-0.99999505 -0.99999493 -0.99998827] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.17211655830092,0.4016445525287544,0.4625392888222483,82.49274909765164,0.5930183386063269,0.6098878772476399,0.19339405272816443,0.919796874571309,0.5924424998628708,0.38878019123066054,0.5743244704105064,0.7212595094137053,0.9096774637775409,0.6922019524167256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.76053624e-16 -3.87217645e-17] [ 0.00000000e+00 -1.00000000e+00 1.17990182e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.17211655830092,0.4016445525287544,0.4625392888222483,82.49274909765164,0.5930183386063269,0.6098878772476399,0.19339405272816443,0.919796874571309,0.5924424998628708,0.38878019123066054,0.5743244704105064,0.7212595094137053,0.9096774637775409,0.6922019524167256 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000860529468555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1733,0.40165394,0.46251331,82.4923,0.40701071,0.60988743,0.80660099,0.91978491,0.59243599,0.61120511,0.57431349,0.7212528,0.090326755,0.69219814 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37620e-01 4.12878e-07 -2.56176e+00] (Cartesian), [-7.23388200e-07 -5.39386866e-07 -5.00005700e-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=11.173283470999538,0.40165201379534216,0.46251071936606514,82.49227478646549,0.4070108011501473,0.6098867980291507,0.8066010814791676,0.9197792078788369,0.592435354072077,0.6112051998305901,0.5743077871003801,0.7212521682179494,0.090326846625371,0.6921924394537571 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.38259262e-08 -1.00000031e+00 -1.73231749e-08] [-1.00000034e+00 -2.38259263e-08 -2.22824738e-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=11.173283470999538,0.40165201379534216,0.46251071936606514,82.49227478646549,0.4070108011501473,0.6098867980291507,0.8066010814791676,0.9197792078788369,0.592435354072077,0.6112051998305901,0.5743077871003801,0.7212521682179494,0.090326846625371,0.6921924394537571 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000866113639451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1745,0.40165556,0.46248154,82.4918,0.40703975,0.609892,0.80659597,0.91978467,0.59243448,0.61119032,0.57431425,0.72125109,0.090330915,0.69220605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.15682e-05 -3.55611e-07 -7.04757e-06] (Cartesian), [-1.76778158e-06 -1.92624203e-06 -1.37548997e-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=11.174452896174863,0.40165948304795945,0.462482115037965,82.49179930370008,0.592960175044394,0.3901061562229593,0.8065958923286465,0.0802139561804065,0.407563674413282,0.6111902366081021,0.42568437483057653,0.2787470598090316,0.09033083540194076,0.3077925708695952 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.60693564e-16 -1.11633322e-17] [ 0.00000000e+00 -1.00000000e+00 2.71445561e-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=11.174452896174863,0.40165948304795945,0.462482115037965,82.49179930370008,0.592960175044394,0.3901061562229593,0.8065958923286465,0.0802139561804065,0.407563674413282,0.6111902366081021,0.42568437483057653,0.2787470598090316,0.09033083540194076,0.3077925708695952 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000871776853508 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1756,0.40166971,0.46245392,82.4913,0.40706883,0.60989657,0.80659095,0.91978443,0.59243297,0.61117549,0.57431503,0.72124938,0.090335074,0.69221397 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15133e+01 -3.10728e-07 -2.56195e+00] (Cartesian), [-0.99999946 -0.9999996 -0.50000019] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.175624840590693,0.40166696059082463,0.462453476166948,82.49132253999443,0.4070687590832477,0.39010389542695756,0.1934089804588706,0.08021538146075557,0.40756749558346494,0.38882444120462745,0.4256847790341458,0.2787510847008634,0.9096648572001078,0.30778584218926675 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.17971439e-18 1.43038968e-18] [ 0.00000000e+00 1.00000000e+00 -7.45814191e-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=11.175624840590693,0.40166696059082463,0.462453476166948,82.49132253999443,0.4070687590832477,0.39010389542695756,0.1934089804588706,0.08021538146075557,0.40756749558346494,0.38882444120462745,0.4256847790341458,0.2787510847008634,0.9096648572001078,0.30778584218926675 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040008775189318835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1768,0.40167132,0.46242216,82.4908,0.40709796,0.60990115,0.80658593,0.91978418,0.59243146,0.61116063,0.57431582,0.72124766,0.090339232,0.69222187 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75432e-01 5.53068e-07 -5.12406e+00] (Cartesian), [-6.64560347e-07 -4.18173869e-07 -9.99991212e-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=11.176799315841397,0.40167444650293027,0.46242480267766745,82.4908444593464,0.5929021660420382,0.609900609057682,0.19341419747898134,0.9197929683383812,0.5924309191784378,0.3888394943341075,0.5743246109329336,0.7212471221001748,0.9096608916274336,0.692230661828922 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.41026430e-16 2.73338672e-18] [ 0.00000000e+00 -1.00000000e+00 -1.39555615e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.176799315841397,0.40167444650293027,0.46242480267766745,82.4908444593464,0.5929021660420382,0.609900609057682,0.19341419747898134,0.9197929683383812,0.5924309191784378,0.3888394943341075,0.5743246109329336,0.7212471221001748,0.9096608916274336,0.692230661828922 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000883340550783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.178,0.40168188,0.46239936,82.4904,0.40712713,0.60990574,0.8065809,0.91978393,0.59242995,0.61114573,0.57431663,0.72124594,0.090343389,0.69222978 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37767e-01 1.10994e-07 -2.56220e+00] (Cartesian), [-9.23360827e-07 -8.73920196e-07 -5.00007717e-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=11.177976334004077,0.4016819408302702,0.4623960944562886,82.49036505045349,0.40712715733720417,0.6099048381806906,0.806580922487044,0.9197762147572874,0.5924290507580283,0.611145758199988,0.5743089167169608,0.7212450414623497,0.09034341338376176,0.692222062742408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.03610046e-17 -3.96776308e-18] [ 0.00000000e+00 -1.00000000e+00 -2.78225682e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.177976334004077,0.4016819408302702,0.4623960944562886,82.49036505045349,0.40712715733720417,0.6099048381806906,0.806580922487044,0.9197762147572874,0.5924290507580283,0.611145758199988,0.5743089167169608,0.7212450414623497,0.09034341338376176,0.692222062742408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000889242141475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1792,0.40168348,0.46236761,82.4899,0.40715635,0.60991033,0.80657587,0.91978368,0.59242844,0.6111308,0.57431746,0.72124421,0.090347545,0.69223768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.00847e-05 -7.59446e-07 -1.09019e-05] (Cartesian), [-1.49893772e-06 -1.83717966e-06 -2.12738966e-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=11.179155905408827,0.4016894436252558,0.46236735160032344,82.48988430590059,0.5928434762193635,0.3900880023532305,0.806575697281073,0.08021419176537647,0.4075698951115174,0.6111306341905571,0.42568041099946696,0.27875412092704566,0.09034737548909494,0.3077601892137283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.08685942e-18 -1.76432789e-17] [ 0.00000000e+00 1.00000000e+00 3.17340283e-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=11.179155905408827,0.4016894436252558,0.46236735160032344,82.48988430590059,0.5928434762193635,0.3900880023532305,0.806575697281073,0.08021419176537647,0.4075698951115174,0.6111306341905571,0.42568041099946696,0.27875412092704566,0.09034737548909494,0.3077601892137283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000879400690031 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1804,0.40170298,0.46232693,82.4892,0.40719789,0.6099169,0.80656747,0.91978335,0.59242662,0.61110993,0.57431535,0.72124257,0.09035247,0.69225173 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15182e+01 -3.77800e-07 -2.56235e+00] (Cartesian), [-0.99999519 -0.99999536 -0.50000695] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.180423067241243,0.4017045611241722,0.4623233288557081,82.48920479181955,0.40719780158235386,0.6099216242564554,0.8065673883981528,0.9197763978331714,0.5924313413540916,0.6111098444457508,0.574308400043912,0.721247296981181,0.09035238605655362,0.6922447800482696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.05603241e-16 -6.09673433e-17] [ 0.00000000e+00 -1.00000000e+00 -1.82478102e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.180423067241243,0.4017045611241722,0.4623233288557081,82.48920479181955,0.40719780158235386,0.6099216242564554,0.8065673883981528,0.9197763978331714,0.5924313413540916,0.6111098444457508,0.574308400043912,0.721247296981181,0.09035238605655362,0.6922447800482696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000885388941507 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1816,0.40171353,0.4622952,82.4887,0.4072272,0.60992151,0.80656244,0.91978308,0.59242511,0.61109492,0.57431621,0.72124083,0.090356662,0.69225964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15195e+01 1.64781e-07 -2.56243e+00] (Cartesian), [-1.00000276 -1.00000269 -0.50000093] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.18160766895781,0.40171209391895035,0.4622945292483858,82.4887151250491,0.40722723909124314,0.6099187838062894,0.8065624735529395,0.9197821527159891,0.592422382435833,0.611094960277401,0.5743152793063653,0.7212381066366005,0.09035669862157934,0.6922587132709108 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.97071599e-07 -9.99999738e-01 -2.11867467e-09] [-9.99999309e-01 2.97071599e-07 5.97135969e-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=11.18160766895781,0.40171209391895035,0.4622945292483858,82.4887151250491,0.40722723909124314,0.6099187838062894,0.8065624735529395,0.9197821527159891,0.592422382435833,0.611094960277401,0.5743152793063653,0.7212381066366005,0.09035669862157934,0.6922587132709108 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000908400048376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1828,0.40171513,0.46227242,82.489,0.40724936,0.60992494,0.80655987,0.91978366,0.59242359,0.61108178,0.57431975,0.72123982,0.090352038,0.69226019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11828e+01 8.53514e-08 4.81800e-05] (Cartesian), [-9.99996938e-01 -9.99996900e-01 -3.48722309e-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=11.182832098867788,0.4017133477737506,0.46226995080344363,82.48904311445553,0.5927506630086978,0.3900781407184153,0.8065598868557481,0.08021285284546509,0.40757948893220397,0.6110818007820575,0.4256767638702268,0.27876326394389017,0.09035205689771557,0.30773632613118096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.72290742e-17 3.98516022e-18] [ 0.00000000e+00 1.00000000e+00 3.11687953e-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=11.182832098867788,0.4017133477737506,0.46226995080344363,82.48904311445553,0.5927506630086978,0.3900781407184153,0.8065598868557481,0.08021285284546509,0.40757948893220397,0.6110818007820575,0.4256767638702268,0.27876326394389017,0.09035205689771557,0.30773632613118096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000914620699123 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.184,0.40172568,0.4622407,82.4886,0.40727876,0.60992956,0.80655482,0.91978338,0.59242208,0.6110667,0.57432063,0.72123806,0.090356206,0.69226808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15219e+01 -7.08140e-07 -2.56259e+00] (Cartesian), [-0.99999648 -0.99999679 -0.49999619] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.184021954458093,0.40172089471276806,0.46224107684113047,82.48855459334742,0.40727860273898,0.39007380970331496,0.19344501756691182,0.08022043052304584,0.4075812893184394,0.38893313914855215,0.4256831769040317,0.2787653039157687,0.9096436359593353,0.30773573461390624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.39243085e-17 -8.79052604e-19] [ 0.00000000e+00 -1.00000000e+00 -9.77012075e-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=11.184021954458093,0.40172089471276806,0.46224107684113047,82.48855459334742,0.40727860273898,0.39007380970331496,0.19344501756691182,0.08022043052304584,0.4075812893184394,0.38893313914855215,0.4256831769040317,0.2787653039157687,0.9096436359593353,0.30773573461390624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000937532587958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1853,0.40172369,0.4622138,82.4887,0.4072995,0.60993297,0.80655311,0.91978337,0.59242112,0.61105281,0.57432441,0.72123556,0.090358325,0.69227213 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75900e-01 6.53043e-07 -5.12562e+00] (Cartesian), [-1.67174315e-06 -1.38107267e-06 -9.99993479e-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=11.185270138985064,0.40172083497579075,0.4622171654806538,82.48871379737612,0.5927006466764745,0.39006550816839036,0.8065532552865737,0.08022314672671715,0.4075773531177318,0.6110529601520749,0.42568211273750145,0.2787629115678587,0.09035847069987471,0.3077343877424745 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.10962370e-17 -1.36704580e-17] [ 0.00000000e+00 1.00000000e+00 -6.73156406e-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=11.185270138985064,0.40172083497579075,0.4622171654806538,82.48871379737612,0.5927006466764745,0.39006550816839036,0.8065532552865737,0.08022314672671715,0.4075773531177318,0.6110529601520749,0.42568211273750145,0.2787629115678587,0.09035847069987471,0.3077343877424745 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000943915013027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1865,0.40172529,0.46219103,82.4882,0.40732902,0.6099376,0.80654805,0.9197831,0.5924196,0.61103766,0.57432533,0.72123379,0.090362526,0.69228005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.72802e-05 -3.02572e-07 -2.63266e-05] (Cartesian), [-1.16705841e-06 -1.30171676e-06 -5.13604967e-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=11.186465664724027,0.4017284054352683,0.46218817576159127,82.48822363953632,0.5926709083619107,0.39006116124288837,0.8065479838693583,0.08021176612571801,0.40757916241836867,0.6110375901574585,0.4256695353906852,0.27876497281357837,0.09036245889804409,0.3077148090229722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.08543786e-17 -3.28318484e-17] [ 0.00000000e+00 1.00000000e+00 -5.07627278e-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=11.186465664724027,0.4017284054352683,0.46218817576159127,82.48822363953632,0.5926709083619107,0.39006116124288837,0.8065479838693583,0.08021176612571801,0.40757916241836867,0.6110375901574585,0.4256695353906852,0.27876497281357837,0.09036245889804409,0.3077148090229722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040009503987066325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1877,0.40173583,0.46215934,82.4877,0.40735857,0.60994224,0.806543,0.91978282,0.59241808,0.61102248,0.57432628,0.72123202,0.090366668,0.69228793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75321e-05 1.83466e-07 -1.03882e-05] (Cartesian), [-1.48545380e-06 -1.40381333e-06 -2.02656495e-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=11.18766363491,0.40173596056523075,0.46215919082797646,82.48773384643623,0.5926414693427369,0.390056314232327,0.8065430394568283,0.08021514892810133,0.40758047447352985,0.6110225185398095,0.4256716949297721,0.2787665334472136,0.09036670867009881,0.30771004453733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.82613795e-18 -5.95107071e-18] [ 0.00000000e+00 -1.00000000e+00 -9.85802459e-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=11.18766363491,0.40173596056523075,0.46215919082797646,82.48773384643623,0.5926414693427369,0.390056314232327,0.8065430394568283,0.08021514892810133,0.40758047447352985,0.6110225185398095,0.4256716949297721,0.2787665334472136,0.09036670867009881,0.30771004453733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000956973581135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1889,0.40174637,0.46212764,82.4872,0.40738817,0.60994688,0.80653794,0.91978255,0.59241656,0.61100726,0.57432725,0.72123025,0.090370806,0.6922958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76125e-01 7.18713e-07 -5.12630e+00] (Cartesian), [-2.01383029e-06 -1.69405080e-06 -9.99996423e-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=11.18886429165196,0.40174352214906,0.46213016856568184,82.48724312536629,0.5926119938564671,0.3900512617440661,0.8065381032954537,0.08022102818127874,0.40758158879978024,0.6110074211570891,0.42567633021079776,0.2787679009377799,0.0903709654541695,0.30770777853265274 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.87243452e-17 -5.85106492e-18] [ 0.00000000e+00 1.00000000e+00 -2.81989651e-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=11.18886429165196,0.40174352214906,0.46213016856568184,82.48724312536629,0.5926119938564671,0.3900512617440661,0.8065381032954537,0.08022102818127874,0.40758158879978024,0.6110074211570891,0.42567633021079776,0.2787679009377799,0.0903709654541695,0.30770777853265274 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000979921745125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1901,0.40174797,0.4621049,82.4874,0.40741569,0.60995128,0.80653515,0.919783,0.59241515,0.61099194,0.57432958,0.72122889,0.090371591,0.6923006 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15282e+01 -6.40921e-08 -2.56316e+00] (Cartesian), [-0.99999776 -0.99999779 -0.50001134] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.190140810677462,0.40174601943121296,0.46209992925041826,82.48744172417663,0.40741567806305334,0.39005094595360634,0.19346483761206887,0.08020566285302899,0.4075870733410294,0.3890080422723511,0.4256590820456214,0.2787733339912546,0.9096283943113581,0.3076880630657093 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.81108086e-17 -4.40538592e-18] [ 0.00000000e+00 1.00000000e+00 1.45751231e-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=11.190140810677462,0.40174601943121296,0.46209992925041826,82.48744172417663,0.40741567806305334,0.39005094595360634,0.19346483761206887,0.08020566285302899,0.4075870733410294,0.3890080422723511,0.4256590820456214,0.2787733339912546,0.9096283943113581,0.3076880630657093 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400098774576732 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1911,0.40172995,0.46214403,82.484,0.40738788,0.60993818,0.80653823,0.91976233,0.59241473,0.61099364,0.5743381,0.72122375,0.090360258,0.69226446 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15293e+01 5.54665e-08 -2.56397e+00] (Cartesian), [-0.99999992 -0.99999989 -0.50000212] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.191102001736319,0.40173032603844433,0.4621436810707745,82.4840371493204,0.40738789261298936,0.3900619125228397,0.1934617802053499,0.0802355575263285,0.40758536457754735,0.3890063699718036,0.42565978921561465,0.27877634784510974,0.909639754298067,0.3077334210692524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.07851263e-17 -3.76716458e-18] [ 0.00000000e+00 1.00000000e+00 -1.81132891e-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=11.191102001736319,0.40173032603844433,0.4621436810707745,82.4840371493204,0.40738789261298936,0.3900619125228397,0.1934617802053499,0.0802355575263285,0.40758536457754735,0.3890063699718036,0.42565978921561465,0.27877634784510974,0.909639754298067,0.3077334210692524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000994421311451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1923,0.40174048,0.46211235,82.4835,0.40741765,0.60994284,0.80653317,0.91976202,0.5924132,0.61097829,0.57433911,0.72122194,0.090364408,0.69227232 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18688e+01 -3.17043e-07 -5.12788e+00] (Cartesian), [-1.00000219 -1.00000233 -0.99999143] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.192311172046939,0.40173791435760536,0.4621145194160186,82.48353790025193,0.5925822793444786,0.6099405807959708,0.19346676436323276,0.919770589551195,0.5924109373173836,0.38902163921189903,0.5743476774854139,0.7212196832708129,0.9096355211617164,0.6922808913379512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.14439473e-17 1.38683758e-17] [ 0.00000000e+00 -1.00000000e+00 -8.01852432e-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=11.192311172046939,0.40173791435760536,0.4621145194160186,82.48353790025193,0.5925822793444786,0.6099405807959708,0.19346676436323276,0.919770589551195,0.5924109373173836,0.38902163921189903,0.5743476774854139,0.7212196832708129,0.9096355211617164,0.6922808913379512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001001220109798 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1935,0.40174208,0.46208961,82.483,0.40744747,0.60994751,0.80652809,0.91976171,0.59241167,0.61096291,0.57434014,0.72122014,0.090368535,0.69228016 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15318e+01 -7.23340e-07 -2.56424e+00] (Cartesian), [-0.9999997 -1.00000002 -0.50001005] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.193523040201784,0.4017455060416725,0.46208532602126984,82.48303952865791,0.407447304891257,0.6099476503747168,0.8065279275929416,0.9197516660033891,0.5924118072026869,0.6109627494216543,0.5743300914194231,0.7212202806614048,0.09036837377771267,0.6922701162589091 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.15491944e-17 4.04703859e-20] [ 0.00000000e+00 1.00000000e+00 9.28040885e-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=11.193523040201784,0.4017455060416725,0.46208532602126984,82.48303952865791,0.407447304891257,0.6099476503747168,0.8065279275929416,0.9197516660033891,0.5924118072026869,0.6109627494216543,0.5743300914194231,0.7212202806614048,0.09036837377771267,0.6922701162589091 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001008114892149 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1947,0.40175262,0.46205794,82.4825,0.40747733,0.60995218,0.80652301,0.91976141,0.59241013,0.61094749,0.57434119,0.72121833,0.090372656,0.692288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15330e+01 3.14046e-07 -2.56432e+00] (Cartesian), [-0.99999572 -0.99999558 -0.50000319] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.194737668193609,0.4017531042079268,0.4620560940502647,82.4825403273641,0.4074773997444525,0.39005217296523553,0.19347706068020956,0.08023540472157276,0.4075942237201797,0.3890525776213514,0.4256556202616122,0.2787860274758325,0.9096274135869594,0.30770880847628757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.49672531e-07 9.99999532e-01 -1.92228266e-08] [ 9.99999316e-01 -1.49672531e-07 -5.03840588e-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=11.194737668193609,0.4017531042079268,0.4620560940502647,82.4825403273641,0.4074773997444525,0.39005217296523553,0.19347706068020956,0.08023540472157276,0.4075942237201797,0.3890525776213514,0.4256556202616122,0.2787860274758325,0.9096274135869594,0.30770880847628757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001015099311441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.196,0.40175956,0.46202215,82.482,0.40750724,0.60995686,0.80651793,0.9197611,0.5924086,0.61093204,0.57434226,0.72121651,0.090376775,0.69229584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76713e-01 4.77714e-08 -5.12833e+00] (Cartesian), [-2.43084938e-06 -2.40960865e-06 -9.99990396e-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=11.195955049778343,0.4017607102041625,0.4620268248173427,82.48203984758779,0.5924927669010136,0.39004071824535314,0.806517937342442,0.08024850646006021,0.40758898471621285,0.6109320467635824,0.4256673412205312,0.2787810705228957,0.09037678593575861,0.3077137654412536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.12788041e-17 -7.07927112e-18] [ 0.00000000e+00 1.00000000e+00 -6.01258291e-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=11.195955049778343,0.4017607102041625,0.4620268248173427,82.48203984758779,0.5924927669010136,0.39004071824535314,0.806517937342442,0.08024850646006021,0.40758898471621285,0.6109320467635824,0.4256673412205312,0.2787810705228957,0.09037678593575861,0.3077137654412536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001022172091389 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1972,0.40177009,0.46199943,82.4815,0.40753721,0.60996155,0.80651284,0.91976078,0.59240706,0.61091654,0.57434335,0.72121468,0.090380892,0.69230367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29987e-05 4.52274e-07 -1.88590e-05] (Cartesian), [-1.03917438e-06 -8.38104304e-07 -3.67717438e-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=11.197175191263277,0.40176832449771127,0.46199751874533573,82.48153797201604,0.592462893051799,0.3900375133076812,0.8065129415063221,0.08023553853526644,0.40759200368335313,0.6109166425083656,0.42565297055358386,0.2787843764173936,0.09038099278629848,0.30769265375659804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.04427079e-07 9.99999720e-01 -4.55453511e-09] [ 9.99999425e-01 -2.04427079e-07 -4.71152466e-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=11.197175191263277,0.40176832449771127,0.46199751874533573,82.48153797201604,0.592462893051799,0.3900375133076812,0.8065129415063221,0.08023553853526644,0.40759200368335313,0.6109166425083656,0.42565297055358386,0.2787843764173936,0.09038099278629848,0.30769265375659804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001029333796877 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1984,0.40177168,0.46196778,82.481,0.40756722,0.60996624,0.80650775,0.91976047,0.59240552,0.61090101,0.57434446,0.72121285,0.090385007,0.69231149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.93762 -2.2496 -2.56453] (Cartesian), [-5.27193707e-06 -9.99994824e-01 -4.99999054e-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=11.198398103905445,0.40177594726126975,0.46196817590381223,82.48103466918643,0.4075724452932715,0.39003371047286284,0.19349747195124034,0.08024047809718793,0.4075944329781245,0.38910421424431535,0.4256564852450957,0.278787097551489,0.9096202166998801,0.3076894505964969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.38996313e-17 1.31208528e-18] [ 0.00000000e+00 1.00000000e+00 -1.71042258e-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=11.198398103905445,0.40177594726126975,0.46196817590381223,82.48103466918643,0.4075724452932715,0.39003371047286284,0.19349747195124034,0.08024047809718793,0.4075944329781245,0.38910421424431535,0.4256564852450957,0.278787097551489,0.9096202166998801,0.3076894505964969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001023578060168 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1996,0.40177328,0.461954,82.4793,0.40758022,0.60996712,0.80650267,0.919756,0.59240413,0.61089146,0.57434821,0.72121009,0.090384463,0.6923079 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76984e-01 5.35322e-07 -5.12920e+00] (Cartesian), [-7.96212015e-07 -5.58277164e-07 -9.99989235e-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=11.19959389108176,0.40177670588800574,0.46195765301769004,82.47931360418231,0.5924198968104598,0.6099664463369687,0.19349744888638304,0.9197667678013817,0.5924034547043795,0.3891086546673083,0.5743589758203278,0.7212094120701855,0.9096156556159883,0.6923186629898015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.74036702e-17 1.36651567e-18] [ 0.00000000e+00 -1.00000000e+00 3.32542077e-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=11.19959389108176,0.40177670588800574,0.46195765301769004,82.47931360418231,0.5924198968104598,0.6099664463369687,0.19349744888638304,0.9197667678013817,0.5924034547043795,0.3891086546673083,0.5743589758203278,0.7212094120701855,0.9096156556159883,0.6923186629898015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001030841038275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2008,0.4017838,0.46193129,82.4788,0.40761036,0.60997183,0.80649757,0.91975567,0.59240259,0.61087584,0.57434935,0.72120824,0.0903886,0.69231573 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15393e+01 2.19778e-07 -2.56516e+00] (Cartesian), [-0.99999506 -0.99999496 -0.50000567] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.200822474446392,0.4017843544516033,0.4619282249782684,82.4788036547386,0.4076104041087528,0.3900331591976731,0.1935024779725483,0.08023866111614408,0.40760240276225446,0.3891242066021793,0.4256449800763802,0.2787967497491657,0.9096114489598572,0.3076786060747323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.60565932e-17 -5.00381501e-18] [ 0.00000000e+00 -1.00000000e+00 1.77721706e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.200822474446392,0.4017843544516033,0.4619282249782684,82.4788036547386,0.4076104041087528,0.3900331591976731,0.1935024779725483,0.08023866111614408,0.40760240276225446,0.3891242066021793,0.4256449800763802,0.2787967497491657,0.9096114489598572,0.3076786060747323 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001038216693076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2021,0.40179074,0.46189554,82.4783,0.40764053,0.60997655,0.80649247,0.91975534,0.59240105,0.61086019,0.57435052,0.72120639,0.09039271,0.69232354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77155e-01 2.76704e-08 -5.12969e+00] (Cartesian), [-2.10982413e-06 -2.09752862e-06 -9.99994906e-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=11.202053912710303,0.4017920053545012,0.4618987628770748,82.47829430560662,0.5923594761630736,0.390021348254018,0.8064924720157729,0.08024975360132913,0.4075968508191936,0.6108601959259616,0.42565457902430737,0.2787915047298566,0.09039271627305209,0.30768155533217434 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.08901413e-16 6.30821153e-18] [ 0.00000000e+00 -1.00000000e+00 4.34850743e-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=11.202053912710303,0.4017920053545012,0.4618987628770748,82.47829430560662,0.5923594761630736,0.390021348254018,0.8064924720157729,0.08024975360132913,0.4075968508191936,0.6108601959259616,0.42565457902430737,0.2787915047298566,0.09039271627305209,0.30768155533217434 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040010456914994635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2033,0.40180125,0.46187284,82.4778,0.40767076,0.60998127,0.80648736,0.91975501,0.5923995,0.6108445,0.5743517,0.72120453,0.090396815,0.69233135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.38614e-01 3.19432e-07 -2.56502e+00] (Cartesian), [-2.99170215e-07 -1.57247033e-07 -5.00008986e-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=11.203288208801434,0.40179966294940983,0.46186926147568386,82.47778403895772,0.40767082603827487,0.6099810411599988,0.8064874290719084,0.9197460217538445,0.5923992714618254,0.6108445686999592,0.5743427126683935,0.721204305651761,0.0903968862790735,0.6923223602882647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.03889215e-07 1.00000021e+00 4.28691400e-08] [ 9.99999478e-01 -5.03889215e-07 -6.20587793e-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=11.203288208801434,0.40179966294940983,0.46186926147568386,82.47778403895772,0.40767082603827487,0.6099810411599988,0.8064874290719084,0.9197460217538445,0.5923992714618254,0.6108445686999592,0.5743427126683935,0.721204305651761,0.0903968862790735,0.6923223602882647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400106347406298 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2044,0.40180643,0.46185427,82.4772,0.40769382,0.6099846,0.80648361,0.9197539,0.59239822,0.61083132,0.57435527,0.72120224,0.090404343,0.69233652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15430e+01 3.19141e-07 -2.56556e+00] (Cartesian), [-0.99999334 -0.9999932 -0.49999629] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.204429869490806,0.4018071035498076,0.4618542829496879,82.47717256873746,0.4076938907343812,0.3900221311171057,0.19351646388591814,0.08024981559188316,0.4076085122445541,0.38916875538880163,0.4256484468154338,0.2788044907798506,0.909595727692329,0.30766719576893165 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.97466236e-17 3.50272584e-18] [ 0.00000000e+00 1.00000000e+00 1.84372734e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.204429869490806,0.4018071035498076,0.4618542829496879,82.47717256873746,0.4076938907343812,0.3900221311171057,0.19351646388591814,0.08024981559188316,0.4076085122445541,0.38916875538880163,0.4256484468154338,0.2788044907798506,0.909595727692329,0.30766719576893165 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040010710926858374 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2057,0.40181336,0.46182746,82.4767,0.40772416,0.60998934,0.80647849,0.91975354,0.59239667,0.61081553,0.57435648,0.72120036,0.090408479,0.69234433 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40053e-05 -1.60482e-08 -2.21195e-05] (Cartesian), [-9.85664407e-07 -9.92792815e-07 -4.31126260e-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=11.205669860994467,0.4018147929340639,0.4618246973416887,82.47665611415047,0.5922758372982562,0.3900096745598973,0.8064784912059001,0.08024214377069261,0.40760234187314315,0.6108155258743976,0.42563920762061525,0.2787986459084717,0.0904084759223396,0.3076513569120143 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.21321910e-16 -3.45425041e-17] [ 0.00000000e+00 1.00000000e+00 5.12974376e-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=11.205669860994467,0.4018147929340639,0.4618246973416887,82.47665611415047,0.5922758372982562,0.3900096745598973,0.8064784912059001,0.08024214377069261,0.40760234187314315,0.6108155258743976,0.42563920762061525,0.2787986459084717,0.0904084759223396,0.3076513569120143 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400107883038687 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2069,0.40182388,0.46179586,82.4761,0.40775455,0.60999408,0.80647337,0.9197532,0.59239512,0.61079971,0.57435772,0.72119849,0.090412588,0.69235213 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15456e+01 -2.00886e-07 -2.56583e+00] (Cartesian), [-0.9999965 -0.99999659 -0.50000217] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.20691272393435,0.40182248168424173,0.46179508119313883,82.47614063101715,0.4077545033871073,0.3900093724630813,0.19352658061720576,0.08024462557589507,0.40760833430184795,0.38920024080796567,0.4256401028344583,0.2788049659943279,0.9095873676270416,0.3076456952738411 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.32460260e-08 1.00000044e+00 2.84477327e-08] [ 1.00000039e+00 -3.32460259e-08 2.15244280e-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=11.20691272393435,0.40182248168424173,0.46179508119313883,82.47614063101715,0.4077545033871073,0.3900093724630813,0.19352658061720576,0.08024462557589507,0.40760833430184795,0.38920024080796567,0.4256401028344583,0.2788049659943279,0.9095873676270416,0.3076456952738411 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001086670932144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2082,0.4018308,0.46176014,82.4756,0.40778499,0.60999883,0.80646825,0.91975285,0.59239357,0.61078386,0.57435898,0.7211966,0.09041669,0.69235992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77543e-01 3.73709e-07 -5.13094e+00] (Cartesian), [-2.34964664e-06 -2.18369302e-06 -9.99988059e-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=11.208158507542061,0.4018301770149263,0.4617654249325302,82.47562428329012,0.5922150950223786,0.3899989026270312,0.80646833517674,0.08025908993291431,0.4076041671071726,0.6107839419156221,0.42565295690464233,0.2788011316784571,0.09041677346793307,0.30765201955679045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.84288746e-17 6.08567276e-18] [ 0.00000000e+00 -1.00000000e+00 1.25299598e-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=11.208158507542061,0.4018301770149263,0.4617654249325302,82.47562428329012,0.5922150950223786,0.3899989026270312,0.80646833517674,0.08025908993291431,0.4076041671071726,0.6107839419156221,0.42565295690464233,0.2788011316784571,0.09041677346793307,0.30765201955679045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001094607931718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2094,0.40184131,0.46173747,82.4751,0.40781548,0.61000359,0.80646313,0.9197525,0.59239201,0.61076796,0.57436027,0.72119471,0.09042079,0.69236771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15482e+01 5.00292e-07 -2.56608e+00] (Cartesian), [-0.99999912 -0.9999989 -0.50000385] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.20940720680062,0.40183788022059097,0.4617357299685785,82.47510658813223,0.40781559123703237,0.6100045778558951,0.8064632375465525,0.9197486479868264,0.592393002295674,0.6107680737435905,0.5743564151514187,0.7211956995383975,0.09042090091405122,0.692363856293273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.70179310e-07 -9.99999503e-01 5.84637838e-08] [-1.00000018e+00 -4.70179310e-07 -3.94482601e-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=11.20940720680062,0.40183788022059097,0.4617357299685785,82.47510658813223,0.40781559123703237,0.6100045778558951,0.8064632375465525,0.9197486479868264,0.592393002295674,0.6107680737435905,0.5743564151514187,0.7211956995383975,0.09042090091405122,0.692363856293273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400110264060991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2107,0.40184823,0.46170177,82.4746,0.40784603,0.61000835,0.806458,0.91975214,0.59239046,0.61075203,0.57436157,0.72119281,0.090424886,0.69237549 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77696e-01 6.67201e-07 -5.13143e+00] (Cartesian), [-2.11782027e-06 -1.82161258e-06 -9.99991521e-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=11.210658828709954,0.40184559185075097,0.46170599670359375,82.47458742426275,0.5921541228993646,0.389989677268596,0.8064581455242468,0.08025633496593954,0.40760757245019885,0.6107521737372483,0.4256469096394313,0.27880521873330943,0.09042503442181103,0.3076329906030213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.63265194e-17 -2.48530884e-17] [ 0.00000000e+00 1.00000000e+00 5.91588714e-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=11.210658828709954,0.40184559185075097,0.46170599670359375,82.47458742426275,0.5921541228993646,0.389989677268596,0.8064581455242468,0.08025633496593954,0.40760757245019885,0.6107521737372483,0.4256469096394313,0.27880521873330943,0.09042503442181103,0.3076329906030213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001110768897241 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2119,0.40184982,0.46167911,82.4741,0.40787662,0.61001312,0.80645287,0.91975178,0.5923889,0.61073605,0.57436289,0.72119091,0.09042898,0.69238326 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15508e+01 -7.11938e-07 -2.56633e+00] (Cartesian), [-1.00000026 -1.00000057 -0.50000515] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.211913388907801,0.40185331190556645,0.46167622503306,82.47406674961798,0.4078764652614326,0.6100127106206914,0.8064527069867011,0.9197466362864533,0.5923884872582121,0.6107358895653807,0.5743577440385581,0.7211904920223979,0.0904288219493921,0.6923781148146375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.08460596e-07 -1.00000007e+00 -1.09883534e-08] [-9.99999917e-01 1.08460596e-07 1.15978713e-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=11.211913388907801,0.40185331190556645,0.46167622503306,82.47406674961798,0.4078764652614326,0.6100127106206914,0.8064527069867011,0.9197466362864533,0.5923884872582121,0.6107358895653807,0.5743577440385581,0.7211904920223979,0.0904288219493921,0.6923781148146375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040011189932213555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2132,0.40185674,0.46164342,82.4735,0.40790727,0.6100179,0.80644773,0.91975142,0.59238734,0.61072003,0.57436424,0.72118899,0.090433071,0.69239103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.38931e-01 5.55136e-07 -2.56595e+00] (Cartesian), [-1.63846323e-06 -1.39207211e-06 -4.99995219e-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=11.213170899271022,0.4018610405719653,0.4616464150767887,82.47354455647206,0.40790739776862517,0.3899805810196846,0.19355239407265082,0.08025335921853194,0.40761114113795793,0.3892800948838648,0.4256405445345399,0.27880949075073236,0.9095670525776527,0.3076137485565651 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.90001993e-17 8.92448831e-19] [ 0.00000000e+00 -1.00000000e+00 -4.99826498e-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=11.213170899271022,0.4018610405719653,0.4616464150767887,82.47354455647206,0.40790739776862517,0.3899805810196846,0.19355239407265082,0.08025335921853194,0.40761114113795793,0.3892800948838648,0.4256405445345399,0.27880949075073236,0.9095670525776527,0.3076137485565651 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001154953757443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2144,0.40185833,0.46162969,82.4741,0.40792301,0.61001977,0.80644589,0.91975228,0.59238532,0.61070917,0.57437211,0.72118801,0.090423962,0.69238518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77886e-01 -2.39231e-07 -5.13230e+00] (Cartesian), [-1.80112940e-06 -1.90729821e-06 -9.99986272e-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=11.214363894666745,0.4018609647795648,0.4616350244292491,82.47407465495351,0.5920769325930154,0.38997837370966804,0.8064458353712255,0.08026145265820483,0.4076128294063208,0.6107091211987186,0.42564161514164134,0.2788101388443254,0.09042390885325191,0.30762854968949327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.06580277e-17 8.50554651e-18] [ 0.00000000e+00 1.00000000e+00 2.48499720e-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=11.214363894666745,0.4018609647795648,0.4616350244292491,82.47407465495351,0.5920769325930154,0.38997837370966804,0.8064458353712255,0.08026145265820483,0.4076128294063208,0.6107091211987186,0.42564161514164134,0.2788101388443254,0.09042390885325191,0.30762854968949327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040011633234103726 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2156,0.40186883,0.46160705,82.4735,0.40795378,0.61002457,0.80644075,0.9197519,0.59238376,0.61069306,0.57437349,0.72118608,0.090428072,0.69239294 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15546e+01 1.59376e-07 -2.56671e+00] (Cartesian), [-0.99999948 -0.99999941 -0.50000385] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.215627365793317,0.40186871818636355,0.4616051327209933,82.4735469567115,0.4079538180635598,0.3899759922998711,0.19355928684053436,0.08024425207365304,0.40761680187717597,0.3893069735829682,0.42562265482142525,0.2788144800388437,0.9095719637542536,0.3076032038590748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.27335067e-17 1.40448401e-17] [ 0.00000000e+00 -1.00000000e+00 2.13177762e-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=11.215627365793317,0.40186871818636355,0.4616051327209933,82.4735469567115,0.4079538180635598,0.3899759922998711,0.19355928684053436,0.08024425207365304,0.40761680187717597,0.3893069735829682,0.42562265482142525,0.2788144800388437,0.9095719637542536,0.3076032038590748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001171830164756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2169,0.40187574,0.46157138,82.473,0.4079846,0.61002937,0.8064356,0.91975152,0.59238219,0.61067692,0.5743749,0.72118414,0.090432148,0.69240069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78032e-01 8.65710e-08 -5.13279e+00] (Cartesian), [-8.51025128e-07 -8.12615753e-07 -9.99988095e-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=11.216893838434894,0.4018764709138717,0.46157520910758104,82.47302051144163,0.5920154220990549,0.6100285339183114,0.1935644192906652,0.9197634277049427,0.5923813610029836,0.3893231012850765,0.5743868079829173,0.7211833130095515,0.9095678707430795,0.692412596499205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.64525288e-16 -4.95593097e-19] [ 0.00000000e+00 -1.00000000e+00 -2.22339515e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.216893838434894,0.4018764709138717,0.46157520910758104,82.47302051144163,0.5920154220990549,0.6100285339183114,0.1935644192906652,0.9197634277049427,0.5923813610029836,0.3893231012850765,0.5743868079829173,0.7211833130095515,0.9095678707430795,0.692412596499205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001180445180356 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2182,0.40188265,0.46154463,82.4725,0.40801546,0.61003417,0.80643045,0.91975115,0.59238063,0.61066073,0.57437633,0.7211822,0.090436219,0.69240843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.64602e-05 -5.18457e-08 -4.20465e-06] (Cartesian), [-1.40627387e-06 -1.42927346e-06 -8.19017735e-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=11.218163378041682,0.4018842290980307,0.46154524311733613,82.47249315974204,0.5919845237441117,0.38996440943772037,0.8064304377351222,0.0802480354357229,0.4076179541315883,0.6106607194846736,0.42562284680854967,0.2788163776567647,0.09043620799314064,0.3075907500587314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.73600097e-17 -1.32968503e-17] [ 0.00000000e+00 1.00000000e+00 -1.72279732e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.218163378041682,0.4018842290980307,0.46154524311733613,82.47249315974204,0.5919845237441117,0.38996440943772037,0.8064304377351222,0.0802480354357229,0.4076179541315883,0.6106607194846736,0.42562284680854967,0.2788163776567647,0.09043620799314064,0.3075907500587314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001189162291172 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2194,0.40189315,0.46151309,82.472,0.40804639,0.61003899,0.8064253,0.91975077,0.59237906,0.6106445,0.57437779,0.72118026,0.090440287,0.69241616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15585e+01 6.37970e-08 -2.56701e+00] (Cartesian), [-0.99999799 -0.99999796 -0.4999896 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.219435961475892,0.4018919950921462,0.46151523731554894,82.47196439711617,0.4080464008974548,0.38996303916866704,0.19357471873555085,0.08025963985801421,0.40762296430839795,0.38935551279117553,0.4256326173281033,0.27882176906196765,0.9095597276087791,0.30759424078852393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.90304284e-07 1.00000021e+00 3.03794376e-08] [ 9.99999793e-01 -2.90304284e-07 -3.00686566e-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=11.219435961475892,0.4018919950921462,0.46151523731554894,82.47196439711617,0.4080464008974548,0.38996303916866704,0.19357471873555085,0.08025963985801421,0.40762296430839795,0.38935551279117553,0.4256326173281033,0.27882176906196765,0.9095597276087791,0.30759424078852393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001197979984124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2207,0.40190006,0.46148636,82.4714,0.40807736,0.61004381,0.80642014,0.91975038,0.59237749,0.61062823,0.57437926,0.7211783,0.09044435,0.69242389 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15598e+01 3.63285e-08 -2.56720e+00] (Cartesian), [-0.99999588 -0.99999587 -0.50000218] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.220711598914711,0.4018997693843811,0.46148519191715387,82.47143409728444,0.4080773716939887,0.3899603179768829,0.19357986975288966,0.08024743738969642,0.40762663233831176,0.3893717792495916,0.4256185551999734,0.2788258240814516,0.9095556578998899,0.30757392720121524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.40841968e-16 -4.11207818e-17] [ 0.00000000e+00 -1.00000000e+00 1.93628598e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.220711598914711,0.4018997693843811,0.46148519191715387,82.47143409728444,0.4080773716939887,0.3899603179768829,0.19357986975288966,0.08024743738969642,0.40762663233831176,0.3893717792495916,0.4256185551999734,0.2788258240814516,0.9095556578998899,0.30757392720121524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001206899145721 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.222,0.40190697,0.46145072,82.4709,0.4081084,0.61004864,0.80641498,0.91974999,0.59237593,0.61061191,0.57438076,0.72117634,0.09044841,0.69243161 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78347e-01 5.91338e-08 -5.13376e+00] (Cartesian), [-8.88725951e-07 -8.62503714e-07 -9.99987753e-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=11.221990303234904,0.4019075521752829,0.46145510703710996,82.47090223211612,0.5918916173429185,0.6100477619930529,0.19358503527935272,0.9197622393192275,0.5923750495723861,0.38938810000398183,0.5743930071437089,0.7211754650663065,0.9095516028191415,0.6924438579872967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.33383988e-18 9.99180390e-18] [ 0.00000000e+00 -1.00000000e+00 1.58922845e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.221990303234904,0.4019075521752829,0.46145510703710996,82.47090223211612,0.5918916173429185,0.6100477619930529,0.19358503527935272,0.9197622393192275,0.5923750495723861,0.38938810000398183,0.5743930071437089,0.7211754650663065,0.9095516028191415,0.6924438579872967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001176205018912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2236,0.40192095,0.46138494,82.4696,0.40816636,0.61005751,0.80640474,0.91974788,0.59237551,0.61058024,0.57437428,0.72117276,0.090469194,0.69245939 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12236e+01 -4.78499e-07 -4.29742e-04] (Cartesian), [-9.99996664e-01 -9.99996877e-01 -3.20473606e-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=11.223634080239918,0.40192266278917493,0.4613818054585339,82.46959750963471,0.5918335305431596,0.38994571584301285,0.8064046357120354,0.08024891096256725,0.40762772100025835,0.6105801327024453,0.42562252007098156,0.2788304648446718,0.09046908834735733,0.30753740904823124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.08135144e-17 -4.39965886e-18] [ 0.00000000e+00 1.00000000e+00 4.50592472e-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=11.223634080239918,0.40192266278917493,0.4613818054585339,82.46959750963471,0.5918335305431596,0.38994571584301285,0.8064046357120354,0.08024891096256725,0.40762772100025835,0.6105801327024453,0.42562252007098156,0.2788304648446718,0.09046908834735733,0.30753740904823124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040011853157263825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2249,0.40192786,0.46134932,82.4691,0.40819752,0.61006236,0.80639959,0.91974749,0.59237394,0.61056382,0.57437582,0.72117079,0.090473282,0.69246711 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19034e+01 5.93935e-07 -5.13435e+00] (Cartesian), [-0.99999653 -0.99999627 -0.99998869] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.224919042653134,0.4019304761334937,0.46135164768258213,82.46905822002758,0.5918026164635106,0.6100659678730389,0.1936005458085323,0.9197588001229338,0.5923775407314376,0.3894363103269559,0.5743871380994316,0.7211743917188504,0.9095268500823608,0.6924784273280875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.60136019e-17 1.29857480e-18] [ 0.00000000e+00 -1.00000000e+00 2.61028907e-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=11.224919042653134,0.4019304761334937,0.46135164768258213,82.46905822002758,0.5918026164635106,0.6100659678730389,0.1936005458085323,0.9197588001229338,0.5923775407314376,0.3894363103269559,0.5743871380994316,0.7211743917188504,0.9095268500823608,0.6924784273280875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001194550193851 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2262,0.40193476,0.46132262,82.4685,0.40822871,0.61006721,0.80639442,0.91974708,0.59237237,0.61054737,0.57437739,0.7211688,0.090477336,0.69247481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15655e+01 -6.41930e-07 -2.56756e+00] (Cartesian), [-0.9999986 -0.99999889 -0.50000378] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.226207080088981,0.401938287359046,0.46132145779978956,82.46852002136478,0.4082285630018494,0.610068467570442,0.8063942773135294,0.9197433021559045,0.5923736186825024,0.6105472307863378,0.574373611361318,0.7211700574425053,0.09047719386103979,0.6924710304343014 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.59788276e-16 -2.44775429e-18] [ 0.00000000e+00 1.00000000e+00 -1.63255421e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.226207080088981,0.401938287359046,0.46132145779978956,82.46852002136478,0.4082285630018494,0.610068467570442,0.8063942773135294,0.9197433021559045,0.5923736186825024,0.6105472307863378,0.574373611361318,0.7211700574425053,0.09047719386103979,0.6924710304343014 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001203897958922 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2275,0.40194166,0.46128702,82.468,0.40825995,0.61007207,0.80638925,0.91974668,0.59237079,0.61053088,0.57437898,0.72116681,0.090481384,0.6924825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78684e-01 7.30710e-07 -5.13441e+00] (Cartesian), [-6.17095756e-07 -2.93260429e-07 -9.99985333e-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=11.227498294977073,0.40194610430646305,0.4612912252180859,82.46798083901547,0.5917402116166396,0.6100716158731387,0.1936109108737529,0.9197613432654737,0.5923703366844233,0.38946928195009156,0.5743936506888456,0.7211663571420928,0.9095187778157301,0.6924971677722154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.76855231e-17 -3.96955695e-17] [ 0.00000000e+00 -1.00000000e+00 -1.59779137e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.227498294977073,0.40194610430646305,0.4612912252180859,82.46798083901547,0.5917402116166396,0.6100716158731387,0.1936109108737529,0.9197613432654737,0.5923703366844233,0.38946928195009156,0.5743936506888456,0.7211663571420928,0.9095187778157301,0.6924971677722154 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001213352673836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2288,0.40195747,0.46126033,82.4674,0.40829125,0.61007694,0.80638408,0.91974627,0.59236922,0.61051434,0.5743806,0.72116481,0.090485428,0.69249018 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39390e-01 -6.38318e-07 -2.56736e+00] (Cartesian), [-4.29232594e-07 -7.12083612e-07 -4.99998628e-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=11.228792676216711,0.40195392890714177,0.46126095162585695,82.4674401738649,0.4082911103544855,0.3899224939636976,0.19361577903670024,0.080255105695763,0.40763021237293784,0.3894855164425236,0.4256207729202979,0.2788346163142317,0.9095144308460607,0.3075111884516599 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.02646864e-16 -1.99534063e-17] [ 0.00000000e+00 -1.00000000e+00 -1.19808327e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.228792676216711,0.40195392890714177,0.46126095162585695,82.4674401738649,0.4082911103544855,0.3899224939636976,0.19361577903670024,0.080255105695763,0.40763021237293784,0.3894855164425236,0.4256207729202979,0.2788346163142317,0.9095144308460607,0.3075111884516599 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001222913053621 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2301,0.40196436,0.46123365,82.4669,0.40832261,0.61008181,0.8063789,0.91974585,0.59236764,0.61049776,0.57438224,0.72116281,0.090489467,0.69249786 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39432e-01 5.40918e-07 -2.56753e+00] (Cartesian), [-3.17621339e-07 -7.79625053e-08 -5.00007421e-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=11.230090231301839,0.40196176181251025,0.46123063748386933,82.46689791179625,0.4083227299128296,0.6100816094278481,0.8063790245596909,0.9197384309553309,0.5923674428164196,0.6104978792211477,0.5743748164960512,0.7211626083467315,0.09048958707944285,0.6924904376048482 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.26110958e-07 -1.00000039e+00 -3.11672287e-08] [-1.00000021e+00 1.26110958e-07 -4.90789922e-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=11.230090231301839,0.40196176181251025,0.46123063748386933,82.46689791179625,0.4083227299128296,0.6100816094278481,0.8063790245596909,0.9197384309553309,0.5923674428164196,0.6104978792211477,0.5743748164960512,0.7211626083467315,0.09048958707944285,0.6924904376048482 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001232579987444 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2314,0.40197126,0.46119807,82.4664,0.40835403,0.61008669,0.80637373,0.91974543,0.59236606,0.61048113,0.5743839,0.72116079,0.090493502,0.69250553 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78930e-01 -3.03007e-07 -5.13520e+00] (Cartesian), [-3.24461536e-07 -4.58693485e-07 -9.99993303e-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=11.231390971911395,0.4019696033081674,0.4612002830642559,82.46635403386662,0.5916459073941783,0.6100862950181183,0.19362620640051934,0.9197521311191708,0.5923656712003493,0.38951880131399413,0.5743905970890826,0.7211604000468168,0.9095064303920055,0.6925122236595942 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.94380293e-17 1.21139575e-18] [ 0.00000000e+00 -1.00000000e+00 6.18101798e-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=11.231390971911395,0.4019696033081674,0.4612002830642559,82.46635403386662,0.5916459073941783,0.6100862950181183,0.19362620640051934,0.9197521311191708,0.5923656712003493,0.38951880131399413,0.5743905970890826,0.7211604000468168,0.9095064303920055,0.6925122236595942 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001242354238189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2327,0.40197815,0.4611714,82.4658,0.4083855,0.61009157,0.80636854,0.91974501,0.59236448,0.61046446,0.57438559,0.72115877,0.090497534,0.69251319 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39510e-01 1.92897e-07 -2.56776e+00] (Cartesian), [-2.40494981e-07 -1.55053294e-07 -5.00003318e-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=11.232694919092236,0.4019774532190747,0.4611698880406684,82.46580851944839,0.40838554110257697,0.6100913758011641,0.806368587622718,0.9197416932304365,0.5923642857069547,0.6104645010433951,0.5743822675132795,0.7211585716481814,0.09049757622296142,0.6925098681102169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.47489550e-07 9.99999985e-01 2.01110299e-08] [ 9.99999483e-01 -3.47489550e-07 -5.22447239e-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=11.232694919092236,0.4019774532190747,0.4611698880406684,82.46580851944839,0.40838554110257697,0.6100913758011641,0.806368587622718,0.9197416932304365,0.5923642857069547,0.6104645010433951,0.5743822675132795,0.7211585716481814,0.09049757622296142,0.6925098681102169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040012522358664005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.234,0.40198505,0.46113584,82.4653,0.40841703,0.61009647,0.80636336,0.91974458,0.5923629,0.61044774,0.5743873,0.72115674,0.09050156,0.69252084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29608 -2.25795 -5.13589] (Cartesian), [-1.01695547e-07 -9.99999253e-01 -9.99985856e-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=11.234002088262871,0.40198531174389757,0.46113945235281334,82.46526136425676,0.5915833953019506,0.6100967906689583,0.19363706435746203,0.9197587283689628,0.5923632252449025,0.3895526848755158,0.5744014391387959,0.7211570619930894,0.9094988641335382,0.6925349819188902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.68477263e-07 1.00000050e+00 5.84191110e-08] [ 9.99999821e-01 -4.68477263e-07 -3.91292940e-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=11.234002088262871,0.40198531174389757,0.46113945235281334,82.46526136425676,0.5915833953019506,0.6100967906689583,0.19363706435746203,0.9197587283689628,0.5923632252449025,0.3895526848755158,0.5744014391387959,0.7211570619930894,0.9094988641335382,0.6925349819188902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001262226410724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2353,0.40199194,0.46110918,82.4647,0.40844862,0.61010137,0.80635817,0.91974415,0.59236132,0.61043097,0.57438903,0.7211547,0.090505582,0.69252848 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19145e+01 -2.72368e-07 -5.13644e+00] (Cartesian), [-1.00000124 -1.00000136 -0.99999902] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.235312498803367,0.40199317883182156,0.461108975759739,82.4647125601692,0.5915513220318711,0.3898973289737382,0.8063581111467034,0.08025682809302004,0.407637378861867,0.6104309140467961,0.425611952495073,0.27884399763064627,0.09050552197797615,0.3074724996022198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.57517823e-16 1.04862560e-17] [ 0.00000000e+00 -1.00000000e+00 -1.52987355e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.235312498803367,0.40199317883182156,0.461108975759739,82.4647125601692,0.5915513220318711,0.3898973289737382,0.8063581111467034,0.08025682809302004,0.407637378861867,0.6104309140467961,0.425611952495073,0.27884399763064627,0.09050552197797615,0.3074724996022198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001272326396032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2366,0.40199883,0.46108253,82.4642,0.40848026,0.61010628,0.80635298,0.91974372,0.59235974,0.61041416,0.57439079,0.72115266,0.0905096,0.69253612 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15762e+01 -5.37857e-07 -2.56862e+00] (Cartesian), [-0.99999464 -0.99999488 -0.50000756] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.236626171718198,0.40200105437130584,0.4610784579197408,82.46416209170259,0.4084801458078168,0.6101115209742929,0.8063528606594591,0.9197361564257838,0.5923649774198831,0.6104140438501382,0.5743832254707648,0.7211578967354317,0.09050948104174898,0.6925285561151342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.26200503e-07 1.00000013e+00 -6.09174772e-09] [ 1.00000045e+00 2.26200503e-07 4.10088082e-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=11.236626171718198,0.40200105437130584,0.4610784579197408,82.46416209170259,0.4084801458078168,0.6101115209742929,0.8063528606594591,0.9197361564257838,0.5923649774198831,0.6104140438501382,0.5743832254707648,0.7211578967354317,0.09050948104174898,0.6925285561151342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001282536823891 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2379,0.40201461,0.46104699,82.4636,0.40851197,0.6101112,0.80634778,0.91974328,0.59235815,0.6103973,0.57439257,0.7211506,0.090513613,0.69254375 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19172e+01 7.40866e-07 -5.13692e+00] (Cartesian), [-0.99999356 -0.99999323 -0.99999135] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.23794312008386,0.40200893859152975,0.461047899063833,82.46360996346519,0.591488193193562,0.3898954107147523,0.8063479485404258,0.0802653663515116,0.4076484571015242,0.610397468882723,0.4256160750027391,0.2788560061321319,0.0905137771360999,0.30746489953285616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.60877910e-17 -1.12012040e-17] [ 0.00000000e+00 1.00000000e+00 -3.19376032e-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=11.23794312008386,0.40200893859152975,0.461047899063833,82.46360996346519,0.591488193193562,0.3898954107147523,0.8063479485404258,0.0802653663515116,0.4076484571015242,0.610397468882723,0.4256160750027391,0.2788560061321319,0.0905137771360999,0.30746489953285616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040012928577818786 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2393,0.40201792,0.46101626,82.4631,0.40854374,0.61011612,0.80634259,0.91974283,0.59235656,0.6103804,0.57439438,0.72114854,0.090517622,0.69255136 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39725e-01 -3.71181e-07 -2.56838e+00] (Cartesian), [-1.27712859e-06 -1.44142711e-06 -5.00000236e-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=11.23926336780103,0.4020168312429259,0.46101729869740865,82.46305615421107,0.4085436534814457,0.38988251736093393,0.19365733178929223,0.0802569292835944,0.40764207579865497,0.38961951802376193,0.4256053864334959,0.27885009971501806,0.9094822962892619,0.3074483993636148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.06646195e-07 9.99999876e-01 4.97781442e-09] [ 9.99999577e-01 -2.06646195e-07 -3.80511497e-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=11.23926336780103,0.4020168312429259,0.46101729869740865,82.46305615421107,0.4085436534814457,0.38988251736093393,0.19365733178929223,0.0802569292835944,0.40764207579865497,0.38961951802376193,0.4256053864334959,0.27885009971501806,0.9094822962892619,0.3074483993636148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001303290942199 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2406,0.4020248,0.46098963,82.4625,0.40857556,0.61012106,0.80633738,0.91974239,0.59235498,0.61036345,0.57439621,0.72114647,0.090521625,0.69255898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39760e-01 1.27897e-07 -2.56855e+00] (Cartesian), [-3.51313361e-07 -2.94709170e-07 -5.00008297e-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=11.240586930335944,0.4020247325818088,0.46098665677606326,82.46250066616301,0.4085755882683494,0.6101207335618137,0.8063374124143363,0.9197340894355786,0.5923546537812869,0.6103634757745428,0.574387913116611,0.721146148443008,0.09052165344655776,0.6925506783005504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.33632192e-07 -1.00000047e+00 -5.43777823e-08] [-9.99999840e-01 4.33632192e-07 3.59155277e-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=11.240586930335944,0.4020247325818088,0.46098665677606326,82.46250066616301,0.4085755882683494,0.6101207335618137,0.8063374124143363,0.9197340894355786,0.5923546537812869,0.6103634757745428,0.574387913116611,0.721146148443008,0.09052165344655776,0.6925506783005504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001265974563928 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2424,0.4020227,0.46091582,82.4608,0.40862001,0.61012892,0.80633928,0.91974011,0.59235414,0.61033637,0.57439376,0.72114373,0.090544606,0.69258059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79634e-01 -2.81244e-07 -5.13702e+00] (Cartesian), [-1.57608090e-07 -2.82061129e-07 -9.99990561e-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=11.242400735435314,0.40202095711218655,0.4609186135167517,82.46078356282784,0.5913799326804018,0.610128703651805,0.19366065887511028,0.9197495438919936,0.592353917711339,0.3896635701509573,0.574403202419199,0.7211435054173718,0.9094553314111553,0.6925900284460391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.57855024e-17 -9.94484762e-18] [ 0.00000000e+00 1.00000000e+00 1.18933972e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.242400735435314,0.40202095711218655,0.4609186135167517,82.46078356282784,0.5913799326804018,0.610128703651805,0.19366065887511028,0.9197495438919936,0.592353917711339,0.3896635701509573,0.574403202419199,0.7211435054173718,0.9094553314111553,0.6925900284460391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001276577093489 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2437,0.40202958,0.46088921,82.4602,0.40865195,0.61013387,0.80633409,0.91973963,0.59235255,0.6103193,0.57439564,0.72114164,0.090548649,0.6925882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12437e+01 -8.28395e-08 -5.43875e-04] (Cartesian), [-9.99997122e-01 -9.99997159e-01 -1.22459008e-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=11.243731332314185,0.40202887686529265,0.4608878698501189,82.46022076944885,0.5913480278080797,0.389868985765377,0.8063340703425276,0.08025914227239883,0.40765031032096166,0.6103192797371373,0.4256031354058645,0.2788612234358576,0.0905486301838245,0.307410572096118 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.28681146e-07 -1.00000039e+00 -5.53449890e-08] [-9.99999623e-01 5.28681146e-07 5.47491352e-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=11.243731332314185,0.40202887686529265,0.4608878698501189,82.46022076944885,0.5913480278080797,0.389868985765377,0.8063340703425276,0.08025914227239883,0.40765031032096166,0.6103192797371373,0.4256031354058645,0.2788612234358576,0.0905486301838245,0.307410572096118 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001287325117266 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2451,0.40203289,0.46085851,82.4597,0.40868395,0.61013883,0.80632889,0.91973917,0.59235096,0.6103022,0.57439755,0.72113954,0.09055265,0.69259579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39918e-01 4.84567e-07 -2.56882e+00] (Cartesian), [-1.21664044e-06 -1.00227437e-06 -5.00005104e-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=11.245065281932227,0.4020367936283506,0.46085709668716585,82.45965865410918,0.40868406090871134,0.389860059862263,0.19367122077753604,0.08025572681406068,0.4076479330776015,0.3896979117091683,0.4255973434556597,0.2788593486714612,0.9094474573561006,0.30739910375265045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.06122873e-07 9.99999561e-01 -3.90229823e-08] [ 9.99999858e-01 2.06122873e-07 3.90073411e-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=11.245065281932227,0.4020367936283506,0.46085709668716585,82.45965865410918,0.40868406090871134,0.389860059862263,0.19367122077753604,0.08025572681406068,0.4076479330776015,0.3896979117091683,0.4255973434556597,0.2788593486714612,0.9094474573561006,0.30739910375265045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001298196026645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2464,0.40204866,0.46082302,82.4591,0.40871601,0.6101438,0.80632368,0.9197387,0.59234936,0.61028504,0.57439949,0.72113744,0.090556644,0.69260337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30308 2.2608 -5.13806] (Cartesian), [-1.00000474e+00 4.82372464e-06 -9.99987745e-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=11.246402672327996,0.4020447163050563,0.46082627807280596,82.4590953191427,0.591288766605787,0.6101438389999336,0.19368109813358128,0.9197509568512987,0.5923494078981448,0.3897197368530651,0.5744117471312473,0.7211374828902604,0.9094481358214692,0.6926156272196158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.25815533e-17 2.08756589e-18] [ 0.00000000e+00 1.00000000e+00 -3.83381959e-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=11.246402672327996,0.4020447163050563,0.46082627807280596,82.4590953191427,0.591288766605787,0.6101438389999336,0.19368109813358128,0.9197509568512987,0.5923494078981448,0.3897197368530651,0.5744117471312473,0.7211374828902604,0.9094481358214692,0.6926156272196158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001309183863321 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2477,0.40205553,0.46079643,82.4585,0.40874813,0.61014877,0.80631847,0.91973823,0.59234777,0.61026784,0.57440146,0.72113533,0.090560634,0.69261094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19277e+01 2.69837e-07 -5.13866e+00] (Cartesian), [-0.99999882 -0.9999987 -0.99999902] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.24774349242763,0.4020526466299935,0.4607954160874418,82.45853033605354,0.5912519253363112,0.38985247066600737,0.8063185345362549,0.08026274864884586,0.4076534690656084,0.6102679017256507,0.42559952067681395,0.27886591044715225,0.09056069325327115,0.30739003584853797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.46386879e-16 -3.43405361e-17] [ 0.00000000e+00 -1.00000000e+00 1.91963660e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.24774349242763,0.4020526466299935,0.4607954160874418,82.45853033605354,0.5912519253363112,0.38985247066600737,0.8063185345362549,0.08026274864884586,0.4076534690656084,0.6102679017256507,0.42559952067681395,0.27886591044715225,0.09056069325327115,0.30739003584853797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001320289244979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2491,0.40205883,0.46076575,82.458,0.40878032,0.61015375,0.80631326,0.91973775,0.59234617,0.61025059,0.57440345,0.72113321,0.090564617,0.6926185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40034e-01 -1.85219e-07 -2.56920e+00] (Cartesian), [-3.82160476e-07 -4.64064780e-07 -5.00002557e-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=11.249087748543664,0.4020605853557722,0.46076451143877106,82.45796363139532,0.40878027536879114,0.6101533260271317,0.806313223336719,0.9197351946936798,0.5923457509002736,0.6102505504951723,0.5744008913732914,0.721132786165626,0.0905645762553714,0.6926159449309044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.74704125e-17 8.67578230e-18] [0.00000000e+00 1.00000000e+00 1.56146762e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.249087748543664,0.4020605853557722,0.46076451143877106,82.45796363139532,0.40878027536879114,0.6101533260271317,0.806313223336719,0.9197351946936798,0.5923457509002736,0.6102505504951723,0.5744008913732914,0.721132786165626,0.0905645762553714,0.6926159449309044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001331512212323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2504,0.4020657,0.46073917,82.4574,0.40881256,0.61015874,0.80630805,0.91973727,0.59234458,0.61023329,0.57440547,0.72113108,0.090568595,0.69262605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15905e+01 -6.93087e-07 -2.56994e+00] (Cartesian), [-0.99999875 -0.99999906 -0.50001073] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.250435461505853,0.4020685325032033,0.4607335638679879,82.45739517983812,0.4088124067327511,0.6101598327497062,0.8063078972591013,0.9197265362999814,0.592345671347666,0.6102331378691799,0.5743947330332466,0.7211321762571554,0.09056844223169785,0.6926153190346305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.95181976e-17 -1.29218643e-17] [ 0.00000000e+00 1.00000000e+00 -1.98607582e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.250435461505853,0.4020685325032033,0.4607335638679879,82.45739517983812,0.4088124067327511,0.6101598327497062,0.8063078972591013,0.9197265362999814,0.592345671347666,0.6102331378691799,0.5743947330332466,0.7211321762571554,0.09056844223169785,0.6926153190346305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001342853807549 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2518,0.40207789,0.46069962,82.4568,0.40884487,0.61016373,0.80630283,0.91973678,0.59234298,0.61021594,0.57440751,0.72112895,0.090572568,0.69263359 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80230e-01 -3.49407e-07 -5.13886e+00] (Cartesian), [-1.00211401e-06 -1.15657949e-06 -9.99991667e-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=11.251786649034596,0.40207648818288705,0.46070257339047316,82.45682497456413,0.5911550571858897,0.6101626556189164,0.1936970894922891,0.9197451178261979,0.59234189843439,0.38978398199834396,0.5744158461843363,0.7211278659126183,0.9094273548173614,0.6926419278417049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.53787524e-17 5.80590770e-19] [ 0.00000000e+00 -1.00000000e+00 9.49510615e-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=11.251786649034596,0.40207648818288705,0.46070257339047316,82.45682497456413,0.5911550571858897,0.6101626556189164,0.1936970894922891,0.9197451178261979,0.59234189843439,0.38978398199834396,0.5744158461843363,0.7211278659126183,0.9094273548173614,0.6926419278417049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040013384602675325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2532,0.40209896,0.46065119,82.4561,0.40889538,0.61017176,0.80629252,0.91973598,0.59234112,0.61019211,0.57440324,0.72112691,0.090584895,0.69265407 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15933e+01 -1.15405e-07 -2.57004e+00] (Cartesian), [-0.99999352 -0.99999357 -0.49999797] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.25322066604424,0.402097776742053,0.460650970028433,82.45605434466778,0.40889535641744035,0.3898346979069902,0.19370745011543047,0.08026604946072236,0.4076653292763255,0.3898078643801656,0.42559878915008564,0.27887954734743503,0.9094150794051388,0.3073479573435205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.34794484e-07 -1.00000053e+00 -4.61190258e-08] [-1.00000019e+00 2.34794484e-07 2.77465596e-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=11.25322066604424,0.402097776742053,0.460650970028433,82.45605434466778,0.40889535641744035,0.3898346979069902,0.19370745011543047,0.08026604946072236,0.4076653292763255,0.3898078643801656,0.42559878915008564,0.27887954734743503,0.9094150794051388,0.3073479573435205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040013500256531435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2546,0.40210225,0.46062055,82.4555,0.40892782,0.61017677,0.80628731,0.91973547,0.59233952,0.61017465,0.57440533,0.72112475,0.090588892,0.69266161 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40206e-01 4.90924e-07 -2.56964e+00] (Cartesian), [-7.70229812e-07 -5.53272292e-07 -5.00003942e-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=11.254578727145356,0.40210577259132013,0.4606198959745464,82.45547709293785,0.4089279306799023,0.3898225684810772,0.19371280070616426,0.08026058680899717,0.40765981334122836,0.3898254601342912,0.4255907304604212,0.2788745879399721,0.9094112167581448,0.307334451027399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.64385999e-16 1.28566521e-17] [ 0.00000000e+00 -1.00000000e+00 -1.08585870e-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=11.254578727145356,0.40210577259132013,0.4606198959745464,82.45547709293785,0.4089279306799023,0.3898225684810772,0.19371280070616426,0.08026058680899717,0.40765981334122836,0.3898254601342912,0.4255907304604212,0.2788745879399721,0.9094112167581448,0.307334451027399 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001293662305138 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2559,0.402118,0.460594,82.4549,0.40896031,0.61018179,0.80628208,0.91973497,0.59233792,0.61015715,0.57440745,0.72112259,0.090592848,0.69266911 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12559e+01 4.77729e-07 -6.08949e-04] (Cartesian), [-9.99996150e-01 -9.99995939e-01 -6.20897893e-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=11.255940317567239,0.40211376251970055,0.46058879238996925,82.45490062700073,0.591039796472842,0.3898221660528005,0.8062821856421354,0.08025882197147705,0.40766603370536414,0.6101572563248094,0.4255863362361163,0.27888136741193925,0.09059295321061304,0.30732467602799307 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.68581629e-16 -1.95117503e-17] [ 0.00000000e+00 1.00000000e+00 5.29936818e-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=11.255940317567239,0.40211376251970055,0.46058879238996925,82.45490062700073,0.591039796472842,0.3898221660528005,0.8062821856421354,0.08025882197147705,0.40766603370536414,0.6101572563248094,0.4255863362361163,0.27888136741193925,0.09059295321061304,0.30732467602799307 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001219823428487 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2573,0.40212129,0.46055448,82.4543,0.40899286,0.61018682,0.80627685,0.91973446,0.59233632,0.6101396,0.57440961,0.72112042,0.090596796,0.69267661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19379e+01 1.07804e-07 -5.14030e+00] (Cartesian), [-1.00000359 -1.00000354 -0.99998825] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.257305521991999,0.40212175780364845,0.46055764147539335,82.45432283537404,0.5910071650419675,0.6101832561318905,0.1937231731924336,0.9197462096197682,0.5923327560896707,0.3898604230020391,0.5744213574845181,0.7211168557649088,0.9094032274710847,0.6926883592734812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.57928319e-19 2.50139645e-17] [ 0.00000000e+00 -1.00000000e+00 1.90447230e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.257305521991999,0.40212175780364845,0.46055764147539335,82.45432283537404,0.5910071650419675,0.6101832561318905,0.1937231731924336,0.9197462096197682,0.5923327560896707,0.3898604230020391,0.5744213574845181,0.7211168557649088,0.9094032274710847,0.6926883592734812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004001145779657733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2587,0.40212458,0.46052386,82.4537,0.40902547,0.61019186,0.80627162,0.91973395,0.59233471,0.610122,0.57441179,0.72111824,0.090600739,0.6926841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40337e-01 7.44231e-07 -2.57001e+00] (Cartesian), [-1.47506244e-06 -1.14629842e-06 -4.99997353e-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=11.258674318155,0.4021297609100233,0.4605264459845262,82.4537433159079,0.4090256364645979,0.38980683430437635,0.19372854622124613,0.08026869470159848,0.40766397640198915,0.38987816551407656,0.4255908516430178,0.2788804508488951,0.9093994257065191,0.30731854729545227 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.00287213e-08 1.00000069e+00 4.63280337e-08] [ 1.00000057e+00 -8.00287211e-08 2.96626258e-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=11.258674318155,0.4021297609100233,0.4605264459845262,82.4537433159079,0.4090256364645979,0.38980683430437635,0.19372854622124613,0.08026869470159848,0.40766397640198915,0.38987816551407656,0.4255908516430178,0.2788804508488951,0.9093994257065191,0.30731854729545227 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400107153019819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.26,0.40214032,0.46049734,82.4532,0.40905815,0.6101969,0.80626638,0.91973344,0.59233311,0.61010434,0.57441401,0.72111605,0.090604675,0.69269158 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12600e+01 1.72299e-07 -5.97617e-04] (Cartesian), [-9.99995878e-01 -9.99995802e-01 -2.09575484e-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=11.260046719649424,0.4021377723823994,0.4604952061589642,82.45316199247763,0.5909418884741133,0.3898072603518352,0.8062664205043854,0.08026635434147966,0.4076710543057862,0.6101043827104147,0.4255857827303269,0.2788881103714256,0.09060471283619312,0.3073082150472348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.20557480e-07 -1.00000003e+00 2.35050492e-08] [-1.00000064e+00 -4.20557480e-07 -6.40733143e-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=11.260046719649424,0.4021377723823994,0.4604952061589642,82.45316199247763,0.5909418884741133,0.3898072603518352,0.8062664205043854,0.08026635434147966,0.4076710543057862,0.6101043827104147,0.4255857827303269,0.2788881103714256,0.09060471283619312,0.3073082150472348 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400099707346013 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2614,0.40214361,0.46046673,82.4526,0.40909089,0.61020195,0.80626114,0.91973292,0.5923315,0.61008664,0.57441625,0.72111385,0.090608605,0.69269904 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16018e+01 4.80079e-07 -2.57092e+00] (Cartesian), [-0.99999694 -0.99999672 -0.50000414] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.261422747228579,0.4021457922439366,0.46046392191801006,82.45257884266708,0.4090909976064262,0.38980121627722375,0.19373896253952555,0.08026294110243759,0.4076716718913429,0.38991346815375694,0.4255796072623854,0.27888931716702214,0.9093915014359658,0.3072968159387126 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.00390441e-07 -9.99999393e-01 9.11658325e-08] [-1.00000069e+00 -9.00390441e-07 -9.63352525e-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=11.261422747228579,0.4021457922439366,0.46046392191801006,82.45257884266708,0.4090909976064262,0.38980121627722375,0.19373896253952555,0.08026294110243759,0.4076716718913429,0.38991346815375694,0.4255796072623854,0.27888931716702214,0.9093915014359658,0.3072968159387126 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000922408907786 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2628,0.40215577,0.46043613,82.452,0.4091237,0.61020702,0.8062559,0.91973239,0.59232989,0.61006888,0.57441852,0.72111165,0.090612528,0.69270649 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16033e+01 3.29840e-07 -2.57109e+00] (Cartesian), [-1.00000344 -1.00000329 -0.50000929] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.262802422728184,0.40215382051631604,0.46043259306557877,82.45199385494584,0.4091237714713374,0.6102036526635355,0.8062559740897853,0.9197230977771564,0.592326525531297,0.6100689508905522,0.5744092277525199,0.7211082833936122,0.09061260073586516,0.692697202628511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.42754404e-17 -1.80787850e-17] [ 0.00000000e+00 1.00000000e+00 -1.21417243e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.262802422728184,0.40215382051631604,0.46043259306557877,82.45199385494584,0.4091237714713374,0.6102036526635355,0.8062559740897853,0.9197230977771564,0.592326525531297,0.6100689508905522,0.5744092277525199,0.7211082833936122,0.09061260073586516,0.692697202628511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000847533251701 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2642,0.40215905,0.46039665,82.4514,0.40915657,0.61021209,0.80625066,0.91973186,0.59232828,0.61005106,0.57442082,0.72110943,0.090616445,0.69271394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80997e-01 4.32459e-07 -5.14107e+00] (Cartesian), [-1.21143304e-06 -1.02050300e-06 -9.99986600e-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=11.264185764507802,0.40216185743314886,0.46040121959381075,82.45140703394257,0.590843524560606,0.6102109696464064,0.19374943981082904,0.9197452593491087,0.5923271611112553,0.3899490305161757,0.5744342197931789,0.7211083144159869,0.9093836509147735,0.6927273375714209 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.29181791e-17 1.51850342e-17] [ 0.00000000e+00 -1.00000000e+00 1.41846275e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.264185764507802,0.40216185743314886,0.46040121959381075,82.45140703394257,0.590843524560606,0.6102109696464064,0.19374943981082904,0.9197452593491087,0.5923271611112553,0.3899490305161757,0.5744342197931789,0.7211083144159869,0.9093836509147735,0.6927273375714209 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000772446624884 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2656,0.40217121,0.46036607,82.4508,0.40918951,0.61021716,0.80624541,0.91973132,0.59232666,0.6100332,0.57442315,0.72110721,0.090620355,0.69272137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81092e-01 3.60922e-07 -5.14137e+00] (Cartesian), [-1.61536614e-06 -1.45604239e-06 -9.99991346e-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=11.265572801208972,0.40216990272003317,0.46036980088294865,82.45081835241928,0.590810570559254,0.3897812998489494,0.8062454864871904,0.08027733046146279,0.4076717997857411,0.6100332776848798,0.4255855050524997,0.27889125882245436,0.09062043429002005,0.30728728520187065 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.79747148e-17 2.74868879e-18] [ 0.00000000e+00 -1.00000000e+00 2.45463688e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.265572801208972,0.40216990272003317,0.46036980088294865,82.45081835241928,0.590810570559254,0.3897812998489494,0.8062454864871904,0.08027733046146279,0.4076717997857411,0.6100332776848798,0.4255855050524997,0.27889125882245436,0.09062043429002005,0.30728728520187065 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040006971458704755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.267,0.40217449,0.46033549,82.4502,0.40922251,0.61022225,0.80624015,0.91973078,0.59232505,0.61001528,0.57442551,0.72110497,0.090624258,0.69272879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40601e-01 3.28039e-07 -2.57083e+00] (Cartesian), [-1.76881527e-06 -1.62402802e-06 -4.99996968e-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=11.266963551964448,0.40217795650056515,0.46033833700769927,82.45022780799567,0.4092225856528694,0.3897760517766089,0.19375991770017256,0.08027224952267709,0.4076732530644278,0.38998479546443426,0.42557752416913774,0.2788933323381666,0.9093758145057936,0.3072742437796876 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.95795773e-17 -2.47296118e-17] [ 0.00000000e+00 -1.00000000e+00 9.96485770e-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=11.266963551964448,0.40217795650056515,0.46033833700769927,82.45022780799567,0.4092225856528694,0.3897760517766089,0.19375991770017256,0.08027224952267709,0.4076732530644278,0.38998479546443426,0.42557752416913774,0.2788933323381666,0.9093758145057936,0.3072742437796876 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040006216308644945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2684,0.40218665,0.46030492,82.4496,0.40925558,0.61022735,0.8062349,0.91973024,0.59232344,0.6099973,0.5744279,0.72110273,0.090628154,0.6927362 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40649e-01 -3.57910e-07 -2.57098e+00] (Cartesian), [-1.86006682e-06 -2.01801558e-06 -4.99999128e-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=11.268358039659606,0.4021860187786717,0.4603068277562023,82.449635394366,0.4092555051075045,0.3897707131909487,0.19376502175014082,0.08027063468901341,0.40767462588151737,0.3900026197132281,0.425572974240489,0.278895333300188,0.9093717668592918,0.3072646752026911 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.88805589e-18 -2.41567790e-17] [ 0.00000000e+00 1.00000000e+00 -1.42408580e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.268358039659606,0.4021860187786717,0.4603068277562023,82.449635394366,0.4092555051075045,0.3897707131909487,0.19376502175014082,0.08027063468901341,0.40767462588151737,0.3900026197132281,0.425572974240489,0.278895333300188,0.9093717668592918,0.3072646752026911 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000545898858217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2698,0.40218992,0.46027436,82.449,0.40928872,0.61023245,0.80622964,0.91972969,0.59232182,0.60997927,0.57443032,0.72110047,0.090632043,0.69274359 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40694e-01 4.41872e-07 -2.57113e+00] (Cartesian), [-2.00710873e-06 -1.81213492e-06 -5.00001182e-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=11.269756289592062,0.4021940895331159,0.4602752726929472,82.44904109459289,0.4092888193551325,0.38976563800433506,0.1937704569216183,0.08026913219674259,0.40767627217992897,0.3900208268073955,0.42556850111441924,0.2788976157692422,0.909368054025863,0.307255225710358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.83389167e-16 -7.30422044e-18] [ 0.00000000e+00 1.00000000e+00 -5.32280402e-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=11.269756289592062,0.4021940895331159,0.4602752726929472,82.44904109459289,0.4092888193551325,0.38976563800433506,0.1937704569216183,0.08026913219674259,0.40767627217992897,0.3900208268073955,0.42556850111441924,0.2788976157692422,0.909368054025863,0.307255225710358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000469948875295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2712,0.40220207,0.46024381,82.4484,0.40932193,0.61023757,0.80622438,0.91972913,0.5923202,0.60996118,0.57443277,0.72109821,0.090635926,0.69275098 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03662e-05 2.24669e-07 -1.19782e-05] (Cartesian), [-1.71568182e-06 -1.61656208e-06 -2.32903201e-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=11.271158321590681,0.4022021688661871,0.4602436718998861,82.44844491292807,0.5906781225061941,0.389760768195754,0.8062244280974737,0.08026854098616631,0.40767813399202146,0.6099612342680613,0.4255649034225719,0.27890012181397394,0.09063597506614485,0.30724669452547726 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.71533750e-07 9.99999680e-01 -5.99839900e-08] [ 1.00000065e+00 6.71533750e-07 7.98627837e-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=11.271158321590681,0.4022021688661871,0.4602436718998861,82.44844491292807,0.5906781225061941,0.389760768195754,0.8062244280974737,0.08026854098616631,0.40767813399202146,0.6099612342680613,0.4255649034225719,0.27890012181397394,0.09063597506614485,0.30724669452547726 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000393778705079 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2726,0.40220535,0.46021326,82.4478,0.4093552,0.61024269,0.80621911,0.91972857,0.59231858,0.60994304,0.57443525,0.72109594,0.090639801,0.69275835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40781e-01 5.91400e-07 -2.57144e+00] (Cartesian), [-1.58013686e-06 -1.31926006e-06 -5.00006908e-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=11.272564167156073,0.4022102564395823,0.4602120246270158,82.44784680750347,0.4093553304119838,0.3897558625674713,0.19378101706320344,0.08026452312073351,0.4076799701495084,0.3900570876316583,0.4255578428377489,0.2789026104389529,0.9093603299212839,0.30723474362311376 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.61026962e-08 1.00000061e+00 3.76505472e-08] [ 1.00000058e+00 -1.61026962e-08 3.42971492e-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=11.272564167156073,0.4022102564395823,0.4602120246270158,82.44784680750347,0.4093553304119838,0.3897558625674713,0.19378101706320344,0.08026452312073351,0.4076799701495084,0.3900570876316583,0.4255578428377489,0.2789026104389529,0.9093603299212839,0.30723474362311376 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00400031738700015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.274,0.40221749,0.46018272,82.4472,0.40938854,0.61024782,0.80621384,0.919728,0.59231696,0.60992484,0.57443776,0.72109366,0.090643668,0.69276571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39990e-05 5.57049e-08 -2.25943e-05] (Cartesian), [-9.88398714e-07 -9.63829883e-07 -4.39300937e-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=11.273973840337302,0.4022183527290475,0.46018033126155405,82.44724680677352,0.5906114711098864,0.3897512053258585,0.8062138570920755,0.08026760491148655,0.40768206491950654,0.6099248570459088,0.4255578454184945,0.27890536585770165,0.09064368023157657,0.3072298997075733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.03940345e-17 6.13499199e-18] [0.00000000e+00 1.00000000e+00 1.60493770e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.273973840337302,0.4022183527290475,0.46018033126155405,82.44724680677352,0.5906114711098864,0.3897512053258585,0.8062138570920755,0.08026760491148655,0.40768206491950654,0.6099248570459088,0.4255578454184945,0.27890536585770165,0.09064368023157657,0.3072298997075733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000216157577106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2755,0.4022438,0.4601215,82.4464,0.4094465,0.61025713,0.80620428,0.91972748,0.59231457,0.60989586,0.57443432,0.72109138,0.090658786,0.69278939 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19572e+01 5.73851e-07 -5.14377e+00] (Cartesian), [-0.99999607 -0.99999582 -0.99999882] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.275549953256242,0.40223873009455785,0.4601199018362126,82.44641231751368,0.5905536274790573,0.38974692135810574,0.8062044075667785,0.08027369992990696,0.40768948328634935,0.6098959815856158,0.4255668569380022,0.27891267470625203,0.09065891277415077,0.3072117928947571 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.37467500e-07 -1.00000054e+00 -5.32219780e-08] [-1.00000006e+00 3.37467500e-07 1.70536867e-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=11.275549953256242,0.40223873009455785,0.4601199018362126,82.44641231751368,0.5905536274790573,0.38974692135810574,0.8062044075667785,0.08027369992990696,0.40768948328634935,0.6098959815856158,0.4255668569380022,0.27891267470625203,0.09065891277415077,0.3072117928947571 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000139460930628 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.277,0.4022435,0.4600869,82.4458,0.40947998,0.61026228,0.80619902,0.91972688,0.59231295,0.60987753,0.57443688,0.72108908,0.090662675,0.69279672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40908e-01 3.60626e-07 -2.57170e+00] (Cartesian), [-1.45885236e-06 -1.29985055e-06 -4.99999184e-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=11.276967079373524,0.40224686384532093,0.46008813880766153,82.4458052222119,0.4094800597118713,0.38973633757078896,0.1938010578011831,0.08027393519503967,0.4076856685071093,0.3901225479565526,0.4255639320995539,0.278909541128332,0.9093374046049991,0.30720409265711934 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.53799730e-16 8.59116713e-18] [ 0.00000000e+00 1.00000000e+00 -1.71809804e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.276967079373524,0.40224686384532093,0.46008813880766153,82.4458052222119,0.4094800597118713,0.38973633757078896,0.1938010578011831,0.08027393519503967,0.4076856685071093,0.3901225479565526,0.4255639320995539,0.278909541128332,0.9093374046049991,0.30720409265711934 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004000062441072483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2784,0.40225564,0.46005639,82.4452,0.40951351,0.61026744,0.80619375,0.9197263,0.59231133,0.60985917,0.5744395,0.72108677,0.090666518,0.69280404 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.48499e-06 1.50407e-07 -2.98256e-06] (Cartesian), [-4.84426977e-07 -4.18121475e-07 -5.79789189e-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=11.278388224163196,0.40225498965295764,0.46005633259172696,82.44519875192843,0.5904865198701571,0.3897321111040879,0.8061937794601994,0.08027312366646644,0.40768822104289737,0.6098592008369565,0.4255599237160943,0.27891278007438536,0.09066655074271802,0.30719538405551305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.64913062e-16 -2.44242298e-17] [ 0.00000000e+00 -1.00000000e+00 -1.35174897e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.278388224163196,0.40225498965295764,0.46005633259172696,82.44519875192843,0.5904865198701571,0.3897321111040879,0.8061937794601994,0.08027312366646644,0.40768822104289737,0.6098592008369565,0.4255599237160943,0.27891278007438536,0.09066655074271802,0.30719538405551305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399998518987118 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2798,0.40226777,0.46002589,82.4446,0.40954712,0.6102726,0.80618847,0.91972571,0.5923097,0.60984074,0.57444214,0.72108445,0.090670353,0.69281134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12798e+01 7.14760e-07 -6.83556e-04] (Cartesian), [-9.99998893e-01 -9.99998578e-01 -1.33595114e-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=11.279813372159152,0.4022631197072075,0.46002447478616293,82.44459058601844,0.5904530417992535,0.3897286631228847,0.8061886272300809,0.08027295705939608,0.40769156244876137,0.6098409022025484,0.425556522128675,0.2789168168541043,0.0906705102474449,0.30718732830704343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.13897101e-07 1.00000067e+00 8.34327244e-08] [ 9.99999635e-01 -7.13897101e-07 -6.52345335e-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=11.279813372159152,0.4022631197072075,0.46002447478616293,82.44459058601844,0.5904530417992535,0.3897286631228847,0.8061886272300809,0.08027295705939608,0.40769156244876137,0.6098409022025484,0.425556522128675,0.2789168168541043,0.0906705102474449,0.30718732830704343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999883709706067 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2814,0.4022905,0.45996064,82.4434,0.40961056,0.61028301,0.80617781,0.91972467,0.59230773,0.60981111,0.57443613,0.72108182,0.090694676,0.69284139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16224e+01 4.74842e-07 -2.57269e+00] (Cartesian), [-0.99999659 -0.99999638 -0.50000383] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.281403919651574,0.4022878148406546,0.45995953181872096,82.44341509597213,0.4096106639461874,0.6102865283056385,0.8061779186945313,0.9197208388675253,0.5923112465336646,0.6098112120504612,0.5744323016809862,0.7210853291846868,0.09069478032483942,0.6928375638326041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.91274456e-17 1.58077516e-17] [0.00000000e+00 1.00000000e+00 1.18389634e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.281403919651574,0.4022878148406546,0.45995953181872096,82.44341509597213,0.4096106639461874,0.6102865283056385,0.8061779186945313,0.9197208388675253,0.5923112465336646,0.6098112120504612,0.5744323016809862,0.7210853291846868,0.09069478032483942,0.6928375638326041 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039998061115227085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2828,0.40229376,0.45993016,82.4428,0.40964431,0.6102882,0.80617254,0.91972406,0.59230611,0.60979256,0.57443883,0.72107947,0.090698526,0.69284868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12828e+01 -6.14603e-07 -7.07500e-04] (Cartesian), [-9.99996472e-01 -9.99996743e-01 -2.30690923e-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=11.282836723503438,0.4022959879603342,0.4599275989396617,82.44279924720317,0.5903555588814662,0.38971519426197987,0.8061724039667553,0.08027363658504472,0.407697284074497,0.6097924256799401,0.4255588584283483,0.27892391872881195,0.09069839097154155,0.3071490177160976 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.06665854e-17 1.87172583e-17] [ 0.00000000e+00 1.00000000e+00 1.07776777e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.282836723503438,0.4022959879603342,0.4599275989396617,82.44279924720317,0.5903555588814662,0.38971519426197987,0.8061724039667553,0.08027363658504472,0.407697284074497,0.6097924256799401,0.4255588584283483,0.27892391872881195,0.09069839097154155,0.3071490177160976 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999703206017173 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2843,0.40231118,0.45988675,82.4422,0.40968609,0.61029461,0.80616241,0.91972363,0.59230357,0.60977136,0.57443844,0.72107815,0.090698387,0.69285982 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41129e-01 -6.47942e-07 -2.57224e+00] (Cartesian), [-4.53075940e-07 -7.38522948e-07 -5.00004257e-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=11.284285845065419,0.40231530372166063,0.45988530117369963,82.44222838726475,0.4096859483603169,0.6102940179912528,0.8061622645788267,0.9197193738789768,0.5923029740763459,0.6097712213551791,0.5744341786781586,0.7210775571213219,0.09069824390806534,0.6928555634134435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.31727082e-17 1.31720680e-17] [0.00000000e+00 1.00000000e+00 5.23123327e-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=11.284285845065419,0.40231530372166063,0.45988530117369963,82.44222838726475,0.4096859483603169,0.6102940179912528,0.8061622645788267,0.9197193738789768,0.5923029740763459,0.6097712213551791,0.5744341786781586,0.7210775571213219,0.09069824390806534,0.6928555634134435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999624993965876 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2857,0.40232329,0.45985628,82.4416,0.40971995,0.61029981,0.80615712,0.919723,0.59230195,0.6097527,0.57444121,0.72107579,0.090702238,0.69286707 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12857e+01 -1.59729e-07 -7.10930e-04] (Cartesian), [-9.99997378e-01 -9.99997448e-01 -3.66589027e-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=11.28572671555936,0.40232348956119196,0.4598532841975663,82.44160883566389,0.5902800100702956,0.3897027776760733,0.8061570890948674,0.08027333721810037,0.4077006414308153,0.6097526639582153,0.4255551223284679,0.2789267977709866,0.09070220319046869,0.3071292645124939 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.58742478e-18 -1.29903629e-17] [ 0.00000000e+00 -1.00000000e+00 -1.29903629e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.28572671555936,0.40232348956119196,0.4598532841975663,82.44160883566389,0.5902800100702956,0.3897027776760733,0.8061570890948674,0.08027333721810037,0.4077006414308153,0.6097526639582153,0.4255551223284679,0.2789267977709866,0.09070220319046869,0.3071292645124939 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999546638227874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2872,0.40233184,0.45982174,82.441,0.40975389,0.61030501,0.80615183,0.91972238,0.59230031,0.60973399,0.57444403,0.72107342,0.090706027,0.69287429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29542e-05 2.37431e-07 -9.19655e-06] (Cartesian), [-1.09191476e-06 -9.87346939e-07 -1.78732429e-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=11.2871716239482,0.40233167415789467,0.4598212249142277,82.44098965678543,0.5902461612613559,0.3896939457832842,0.8061518860743004,0.08027583605122923,0.4076986461153007,0.6097340422363096,0.42555418533930967,0.27892554207749676,0.0907060794591808,0.3071239243682671 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.13641868e-19 -1.37093992e-17] [ 0.00000000e+00 1.00000000e+00 -1.56956208e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2871716239482,0.40233167415789467,0.4598212249142277,82.44098965678543,0.5902461612613559,0.3896939457832842,0.8061518860743004,0.08027583605122923,0.4076986461153007,0.6097340422363096,0.42555418533930967,0.27892554207749676,0.0907060794591808,0.3071239243682671 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999468040687825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2886,0.40234396,0.45979129,82.4404,0.4097879,0.61031023,0.80614654,0.91972175,0.59229868,0.60971522,0.57444688,0.72107104,0.090709806,0.69288149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12886e+01 5.95844e-07 -7.18068e-04] (Cartesian), [-9.99998205e-01 -9.99997942e-01 -1.58959719e-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=11.288620683621055,0.4023398627448623,0.45978911374535664,82.44036871650653,0.5902122322962888,0.3896916970769855,0.8061466729717062,0.08027665921158667,0.4077032446490767,0.6097153508115143,0.42555153234124554,0.27893088952106226,0.09070993754009746,0.3071169185442575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.81229705e-17 4.83287345e-18] [0.00000000e+00 1.00000000e+00 1.87106613e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.288620683621055,0.4023398627448623,0.45978911374535664,82.44036871650653,0.5902122322962888,0.3896916970769855,0.8061466729717062,0.08027665921158667,0.4077032446490767,0.6097153508115143,0.42555153234124554,0.27893088952106226,0.09070993754009746,0.3071169185442575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999389201190368 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2901,0.40234365,0.45975678,82.4397,0.40982198,0.61031545,0.80614125,0.91972112,0.59229705,0.60969639,0.57444976,0.72106864,0.090713577,0.69288868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41317e-01 6.27858e-07 -2.57282e+00] (Cartesian), [-1.25400068e-06 -9.77565869e-07 -5.00002816e-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=11.2900738686368,0.40234805910777394,0.45975695289220625,82.4397457098382,0.40982211797832246,0.38968343080915613,0.19385889125494168,0.08027606390843633,0.4077018363146323,0.39030375043563603,0.4255474201951006,0.27893023947017115,0.9092865609586122,0.3071085029099516 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.38054518e-17 -4.03700326e-18] [ 0.00000000e+00 1.00000000e+00 -3.02692557e-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=11.2900738686368,0.40234805910777394,0.45975695289220625,82.4397457098382,0.40982211797832246,0.38968343080915613,0.19385889125494168,0.08027606390843633,0.4077018363146323,0.39030375043563603,0.4255474201951006,0.27893023947017115,0.9092865609586122,0.3071085029099516 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999310119015702 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2915,0.40235575,0.45972634,82.4391,0.40985613,0.61032069,0.80613595,0.91972048,0.59229541,0.60967749,0.57445268,0.72106624,0.090717339,0.69289585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12915e+01 -2.90320e-07 -7.36568e-04] (Cartesian), [-9.99997077e-01 -9.99997205e-01 -1.63770281e-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=11.291531190261235,0.40235626402906627,0.4597247430805318,82.43912066299467,0.5901438018257917,0.3896821723404005,0.8061358850368745,0.0802778795407606,0.4077074465345034,0.6096774303983761,0.42554567809735966,0.27893661723156704,0.09071727508454534,0.3071025075024667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.02066604e-17 3.17902084e-18] [ 0.00000000e+00 1.00000000e+00 5.16677756e-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=11.291531190261235,0.40235626402906627,0.4597247430805318,82.43912066299467,0.5901438018257917,0.3896821723404005,0.8061358850368745,0.0802778795407606,0.4077074465345034,0.6096774303983761,0.42554567809735966,0.27893661723156704,0.09071727508454534,0.3071025075024667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999230791177453 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.293,0.4023643,0.45969184,82.4385,0.40989036,0.61032593,0.80613065,0.91971984,0.59229378,0.60965854,0.57445564,0.72106383,0.090721092,0.69290301 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82792e-01 -5.35745e-09 -5.14620e+00] (Cartesian), [-2.59609832e-07 -2.61967917e-07 -9.99998880e-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=11.292992683313642,0.4023644772268389,0.45969248349411485,82.43849354002485,0.5901096359226325,0.3896738094033547,0.8061306466447826,0.08028128009496771,0.40770596312396323,0.6096585373186896,0.42554547955981237,0.2789359108116871,0.09072109066547504,0.3070981061387468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.45475968e-17 1.22925867e-17] [ 0.00000000e+00 -1.00000000e+00 6.36788962e-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=11.292992683313642,0.4023644772268389,0.45969248349411485,82.43849354002485,0.5901096359226325,0.3896738094033547,0.8061306466447826,0.08028128009496771,0.40770596312396323,0.6096585373186896,0.42554547955981237,0.2789359108116871,0.09072109066547504,0.3070981061387468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003999151216132192 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2945,0.40237284,0.45965736,82.4379,0.40992467,0.61033118,0.80612534,0.91971919,0.59229214,0.60963952,0.57445863,0.7210614,0.090724835,0.69291016 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82899e-01 3.12340e-07 -5.14648e+00] (Cartesian), [-1.80482060e-06 -1.66736461e-06 -9.99995143e-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=11.294458369105017,0.4023726989401413,0.45966017432734496,82.43786435759631,0.5900754025754578,0.38966708165743213,0.806125412206052,0.08028566610001264,0.40770612579798615,0.6096395887600059,0.42554622475847426,0.27893685991385686,0.09072490403542254,0.30709469976317827 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.25233041e-18 4.25678892e-18] [0.00000000e+00 1.00000000e+00 5.27305812e-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=11.294458369105017,0.4023726989401413,0.45966017432734496,82.43786435759631,0.5900754025754578,0.38966708165743213,0.806125412206052,0.08028566610001264,0.40770612579798615,0.6096395887600059,0.42554622475847426,0.27893685991385686,0.09072490403542254,0.30709469976317827 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039990713915378584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2959,0.40238494,0.45962694,82.4372,0.40995904,0.61033644,0.80612004,0.91971854,0.5922905,0.60962044,0.57446166,0.72105897,0.09072857,0.69291729 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19789e+01 4.83452e-07 -5.14753e+00] (Cartesian), [-1.00000011 -0.9999999 -0.99999381] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.295928280618757,0.40238092898937644,0.4596278149297332,82.43723308462266,0.5900410618519476,0.38966354973740724,0.8061201424100752,0.08028765770293211,0.40770949521633204,0.6096205446211116,0.4255445334156618,0.27894102538679366,0.09072867587239311,0.307088908516689 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.50411416e-17 7.59221873e-18] [0.00000000e+00 1.00000000e+00 6.53324829e-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=11.295928280618757,0.40238092898937644,0.4596278149297332,82.43723308462266,0.5900410618519476,0.38966354973740724,0.8061201424100752,0.08028765770293211,0.40770949521633204,0.6096205446211116,0.4255445334156618,0.27894102538679366,0.09072867587239311,0.307088908516689 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998991315651651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2974,0.40239347,0.45959247,82.4366,0.4099935,0.61034172,0.80611473,0.91971788,0.59228886,0.60960129,0.57446472,0.72105652,0.090732294,0.6929244 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.33176 2.273 -5.14744] (Cartesian), [-1.00000489e+00 5.58970716e-06 -9.99990238e-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=11.297402444342575,0.40238916744678094,0.4595954051499207,82.43659971660855,0.590011740862417,0.6103420661926886,0.19389051391169007,0.9197276371018848,0.5922892083732281,0.3904039466939578,0.5744744868588931,0.7210568724769271,0.9092729451913044,0.6929341593836766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.55336423e-18 -1.31546604e-18] [ 0.00000000e+00 -1.00000000e+00 -3.46072490e-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=11.297402444342575,0.40238916744678094,0.4595954051499207,82.43659971660855,0.590011740862417,0.6103420661926886,0.19389051391169007,0.9197276371018848,0.5922892083732281,0.3904039466939578,0.5744744868588931,0.7210568724769271,0.9092729451913044,0.6929341593836766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998910985671873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2989,0.40239315,0.45955801,82.436,0.41002803,0.610347,0.80610941,0.91971721,0.59228722,0.60958208,0.57446783,0.72105406,0.090736009,0.69293149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83167e-01 6.03301e-07 -5.14734e+00] (Cartesian), [-1.29036463e-06 -1.02498143e-06 -9.99986357e-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=11.298880892096552,0.4023974142087829,0.45956294445437335,82.43596422501687,0.5899721040254763,0.6103458395056542,0.19389072082195924,0.9197308512951645,0.592286058344373,0.39041804993929813,0.5744814695022069,0.7210529068592344,0.9092641232246788,0.6929451368934183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.34761670e-17 -5.23975431e-18] [ 0.00000000e+00 1.00000000e+00 -1.61593643e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.298880892096552,0.4023974142087829,0.45956294445437335,82.43596422501687,0.5899721040254763,0.6103458395056542,0.19389072082195924,0.9197308512951645,0.592286058344373,0.39041804993929813,0.5744814695022069,0.7210529068592344,0.9092641232246788,0.6929451368934183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039988304006883255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3004,0.40240168,0.45953241,82.4353,0.41006264,0.61035229,0.8061041,0.91971653,0.59228557,0.60956281,0.57447096,0.7210516,0.090739715,0.69293857 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41649e-01 5.10969e-07 -2.57390e+00] (Cartesian), [-1.40765569e-06 -1.18292208e-06 -5.00008303e-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=11.300363649606922,0.4024056693469866,0.4595304328379384,82.4353266146505,0.41006274794992403,0.38964641645085374,0.19389601723602187,0.0802751619485309,0.4077131321096594,0.3904373043648913,0.4255207319656771,0.2789471090260993,0.9092603974364522,0.3070531231412543 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.63259188e-17 -2.05131314e-17] [ 0.00000000e+00 1.00000000e+00 -1.35742375e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.300363649606922,0.4024056693469866,0.4595304328379384,82.4353266146505,0.41006274794992403,0.38964641645085374,0.19389601723602187,0.0802751619485309,0.4077131321096594,0.3904373043648913,0.4255207319656771,0.2789471090260993,0.9092603974364522,0.3070531231412543 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998704187967408 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3025,0.40240655,0.45943818,82.4345,0.4101325,0.61036716,0.80609808,0.91971648,0.59228452,0.6095274,0.57446518,0.72104808,0.090763613,0.69297099 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41690e-01 4.97694e-07 -2.57384e+00] (Cartesian), [-1.00632305e-06 -7.87471485e-07 -5.00006913e-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=11.302475513067723,0.4024103691249815,0.45943638170823564,82.43454516376516,0.41013261137083135,0.38963193861895573,0.1939020279973635,0.08027660710346574,0.40771458782461,0.3904727074044769,0.4255279021625493,0.2789510192735716,0.9092364959295981,0.3070220947829916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.49007227e-17 -1.41335462e-17] [ 0.00000000e+00 -1.00000000e+00 -2.55758370e-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=11.302475513067723,0.4024103691249815,0.45943638170823564,82.43454516376516,0.41013261137083135,0.38963193861895573,0.1939020279973635,0.08027660710346574,0.40771458782461,0.3904727074044769,0.4255279021625493,0.2789510192735716,0.9092364959295981,0.3070220947829916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399862325309195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.304,0.40241507,0.45940375,82.4339,0.41016724,0.61037247,0.80609278,0.91971577,0.59228287,0.60950799,0.57446838,0.72104559,0.090767316,0.69297803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41739e-01 4.53441e-07 -2.57397e+00] (Cartesian), [-1.41149694e-06 -1.21213521e-06 -5.00002334e-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=11.303966959359775,0.4024186533300074,0.4594038034270434,82.43390136585923,0.4101673419660308,0.3896262153167005,0.19390732365509925,0.08028189361498939,0.40771581381509536,0.39049210720481,0.425529283002241,0.27895309575149896,0.909232783304917,0.307019639558751 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.68429908e-16 -1.45938661e-18] [ 0.00000000e+00 -1.00000000e+00 -5.44186917e-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=11.303966959359775,0.4024186533300074,0.4594038034270434,82.43390136585923,0.4101673419660308,0.3896262153167005,0.19390732365509925,0.08028189361498939,0.40771581381509536,0.39049210720481,0.425529283002241,0.27895309575149896,0.909232783304917,0.307019639558751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998541709126708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3055,0.4024236,0.45936933,82.4333,0.41020202,0.61037777,0.80608744,0.91971508,0.59228123,0.60948853,0.57447165,0.72104309,0.090770932,0.69298502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41785e-01 3.38974e-07 -2.57411e+00] (Cartesian), [-1.43190224e-06 -1.28289032e-06 -4.99999570e-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=11.305462293522824,0.40242696417854,0.4593711886421891,82.43326509281704,0.41020209792605944,0.38962086851631295,0.19391263321804844,0.0802853488384685,0.40771741657892524,0.39051154884343103,0.4255287767667255,0.2789555533772001,0.9092291428439552,0.3070154061315953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.36858028e-07 9.99999665e-01 -5.27566750e-08] [ 1.00000044e+00 5.36858028e-07 5.90375666e-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=11.305462293522824,0.40242696417854,0.4593711886421891,82.43326509281704,0.41020209792605944,0.38962086851631295,0.19391263321804844,0.0802853488384685,0.40771741657892524,0.39051154884343103,0.4255287767667255,0.2789555533772001,0.9092291428439552,0.3070154061315953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039984603024816115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.307,0.40243212,0.45933493,82.4326,0.41023693,0.61038311,0.80608213,0.91971439,0.59227958,0.60946901,0.57447496,0.72104058,0.090774578,0.69299201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41834e-01 3.46882e-07 -2.57424e+00] (Cartesian), [-1.83931017e-06 -1.68684529e-06 -4.99994713e-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=11.306962954668396,0.40243520242461633,0.4593385117455745,82.43261886319252,0.41023700837098054,0.3896151222276718,0.19391795071591678,0.08029089738569195,0.4077186573085698,0.3905310669000179,0.42553033116405903,0.2789576542402663,0.9092254982777008,0.3070132752975845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.19649458e-17 1.93921935e-17] [0.00000000e+00 1.00000000e+00 4.48405135e-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=11.306962954668396,0.40243520242461633,0.4593385117455745,82.43261886319252,0.41023700837098054,0.3896151222276718,0.19391795071591678,0.08029089738569195,0.4077186573085698,0.3905310669000179,0.42553033116405903,0.2789576542402663,0.9092254982777008,0.3070132752975845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998378465467164 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3085,0.40244064,0.45930053,82.432,0.4102719,0.61038845,0.8060768,0.91971368,0.59227793,0.60944941,0.5744783,0.72103806,0.090778228,0.69299899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83740e-01 -2.72587e-07 -5.14877e+00] (Cartesian), [-1.61093621e-06 -1.73072784e-06 -9.99985326e-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=11.308467741135042,0.40244349172953,0.45930577620490654,82.43197010416789,0.5897280370695124,0.3896098763882099,0.8060767426515973,0.08030099285939096,0.4077203971962087,0.6094493475816138,0.42553637855687865,0.2789602725593896,0.09077816775750637,0.30701568063437845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.07625138e-07 1.00000071e+00 8.59053741e-08] [ 9.99999692e-01 -7.07625138e-07 -6.14514674e-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=11.308467741135042,0.40244349172953,0.45930577620490654,82.43197010416789,0.5897280370695124,0.3896098763882099,0.8060767426515973,0.08030099285939096,0.4077203971962087,0.6094493475816138,0.42553637855687865,0.2789602725593896,0.09077816775750637,0.30701568063437845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399829636161597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.31,0.40244916,0.45927498,82.4313,0.41030695,0.6103938,0.80607149,0.91971297,0.59227628,0.60942973,0.57448168,0.72103552,0.090781876,0.69300596 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41927e-01 3.26986e-07 -2.57461e+00] (Cartesian), [-8.89575127e-07 -7.45899341e-07 -5.00006025e-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=11.309977450093823,0.4024517631940107,0.4592729655233738,82.43131902181962,0.4103070229116046,0.3896053793607672,0.1939285833988721,0.08028100710524777,0.40772289751027513,0.3905703396716925,0.4255122969590004,0.27896366537500317,0.9092181955685639,0.30698801339519477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.64111810e-16 -2.01756059e-17] [ 0.00000000e+00 -1.00000000e+00 -1.32367120e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.309977450093823,0.4024517631940107,0.4592729655233738,82.43131902181962,0.4103070229116046,0.3896053793607672,0.1939285833988721,0.08028100710524777,0.40772289751027513,0.3905703396716925,0.4255122969590004,0.27896366537500317,0.9092181955685639,0.30698801339519477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998213983845365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3115,0.40245768,0.4592406,82.4307,0.41034208,0.61039916,0.80606616,0.91971225,0.59227463,0.60940999,0.5744851,0.72103297,0.090785507,0.69301291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.41966e-01 -3.46272e-07 -2.57474e+00] (Cartesian), [-2.42128772e-07 -3.94255215e-07 -5.00000803e-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=11.311491332181594,0.4024600645031625,0.45924011970452794,82.43066584687034,0.41034200607518934,0.6103988434325385,0.8060660855289032,0.9197114443209506,0.5922743166509787,0.6094099160932769,0.5744842953992124,0.7210326484325567,0.09078543048380729,0.6930121063833765 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.39975315e-17 -2.92910236e-18] [ 0.00000000e+00 1.00000000e+00 8.95475081e-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=11.311491332181594,0.4024600645031625,0.45924011970452794,82.43066584687034,0.41034200607518934,0.6103988434325385,0.8060660855289032,0.9197114443209506,0.5922743166509787,0.6094099160932769,0.5744842953992124,0.7210326484325567,0.09078543048380729,0.6930121063833765 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998131335942809 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.313,0.40246619,0.45920622,82.43,0.41037729,0.61040453,0.80606084,0.91971152,0.59227298,0.60939018,0.57448856,0.7210304,0.090789132,0.69301984 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19970e+01 4.40744e-07 -5.15055e+00] (Cartesian), [-0.99999763 -0.99999743 -0.9999962 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.313010058972308,0.40246835632609623,0.459207205723881,82.43001029889788,0.5896228044606067,0.6104070001691224,0.19393925700909107,0.9197153209187132,0.5922754530132635,0.3906099174004631,0.5744923610445165,0.721032871347064,0.9092109644561748,0.6930236414395257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.76944371e-17 -1.68859037e-17] [ 0.00000000e+00 -1.00000000e+00 3.93077799e-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=11.313010058972308,0.40246835632609623,0.459207205723881,82.43001029889788,0.5896228044606067,0.6104070001691224,0.19393925700909107,0.9197153209187132,0.5922754530132635,0.3906099174004631,0.5744923610445165,0.721032871347064,0.9092109644561748,0.6930236414395257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003998037126485407 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3147,0.4024941,0.45914607,82.4285,0.41043494,0.61041497,0.80605326,0.91971278,0.5922713,0.60936514,0.57448667,0.72102847,0.090805688,0.69304408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84159e-01 3.33080e-07 -5.14984e+00] (Cartesian), [-1.73663357e-06 -1.59035591e-06 -9.99993164e-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=11.314666750671769,0.4024934042287325,0.45914915773527093,82.42851026000866,0.5895651337985479,0.3895833642475328,0.8060533338278972,0.08029405621998587,0.4077270396618573,0.6093652118204587,0.42552016127437886,0.27896987145807106,0.09080576067652397,0.30696275209955015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.70315730e-17 -4.37815865e-17] [ 0.00000000e+00 -1.00000000e+00 -1.20367553e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.314666750671769,0.4024934042287325,0.45914915773527093,82.42851026000866,0.5895651337985479,0.3895833642475328,0.8060533338278972,0.08029405621998587,0.4077270396618573,0.6093652118204587,0.42552016127437886,0.27896987145807106,0.09080576067652397,0.30696275209955015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997953836284313 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3162,0.40250261,0.45911172,82.4279,0.41047031,0.61042035,0.80604791,0.91971205,0.59226964,0.60934519,0.57449022,0.72102588,0.090809256,0.69305098 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84238e-01 -2.15723e-07 -5.15012e+00] (Cartesian), [-4.50254843e-07 -5.44978456e-07 -9.99985822e-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=11.316193845775688,0.40250178800654773,0.4591161685769762,82.42785508258797,0.5895296438078078,0.6104198501061313,0.19395203884491793,0.9197262242803657,0.5922691435843324,0.3906547663366862,0.574504398140784,0.7210253801172148,0.9091906966739084,0.6930651549027556 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.25398807e-17 -2.37659253e-17] [ 0.00000000e+00 -1.00000000e+00 1.29237223e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.316193845775688,0.40250178800654773,0.4591161685769762,82.42785508258797,0.5895296438078078,0.6104198501061313,0.19395203884491793,0.9197262242803657,0.5922691435843324,0.3906547663366862,0.574504398140784,0.7210253801172148,0.9091906966739084,0.6930651549027556 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399787049993381 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3177,0.40251111,0.45908621,82.4272,0.41050577,0.61042576,0.80604259,0.9197113,0.59226799,0.60932518,0.57449381,0.72102328,0.090812838,0.69305784 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16599e+01 2.62733e-08 -2.57614e+00] (Cartesian), [-1.00000001 -1. -0.50000496] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.317726599919876,0.4025100835601317,0.4590831164659205,82.42719145248414,0.41050577626295737,0.38957423652221235,0.19395742018813986,0.08028373924458831,0.4077320056872067,0.3906748234799741,0.4255012351293277,0.27897671071351104,0.9091871673486616,0.30693720420632453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.31667251e-17 1.36085086e-17] [ 0.00000000e+00 -1.00000000e+00 2.25431336e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.317726599919876,0.4025100835601317,0.4590831164659205,82.42719145248414,0.41050577626295737,0.38957423652221235,0.19395742018813986,0.08028373924458831,0.4077320056872067,0.3906748234799741,0.4255012351293277,0.27897671071351104,0.9091871673486616,0.30693720420632453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997786767649441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3193,0.40251606,0.45904782,82.4265,0.41054131,0.61043117,0.80603724,0.91971055,0.59226633,0.6093051,0.57449743,0.72102067,0.090816411,0.69306469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42237e-01 1.89722e-07 -2.57541e+00] (Cartesian), [-1.70383029e-06 -1.62054971e-06 -4.99998710e-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=11.319263361586392,0.40251845128764696,0.45905002017551444,82.42652596835535,0.4105413552008763,0.3895671692030518,0.19396280165127192,0.08029074019723015,0.4077320042625747,0.39069494588498616,0.4255038563053888,0.2789776638037933,0.9091836307751027,0.306936597136239 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.33246063e-07 -9.99999817e-01 3.02233066e-09] [-9.99999625e-01 1.33246063e-07 3.07726172e-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=11.319263361586392,0.40251845128764696,0.45905002017551444,82.42652596835535,0.4105413552008763,0.3895671692030518,0.19396280165127192,0.08029074019723015,0.4077320042625747,0.39069494588498616,0.4255038563053888,0.2789776638037933,0.9091836307751027,0.306936597136239 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997702756628994 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3208,0.40252456,0.4590135,82.4259,0.41057694,0.61043659,0.80603191,0.91970979,0.59226468,0.60928493,0.57450111,0.72101805,0.090819989,0.69307153 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20053e+01 4.12553e-07 -5.15196e+00] (Cartesian), [-0.99999726 -0.99999708 -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=11.320805542180599,0.402526783773493,0.45901683409164384,82.42585759214381,0.5894231554008172,0.6104394189208895,0.1939681795012008,0.9197247163250553,0.5922675059030953,0.39071516191520433,0.5745160329587735,0.7210208744386448,0.9091801018953171,0.6930864594499435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.88137217e-18 -4.05953202e-17] [ 0.00000000e+00 -1.00000000e+00 2.09063622e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.320805542180599,0.402526783773493,0.45901683409164384,82.42585759214381,0.5894231554008172,0.6104394189208895,0.1939681795012008,0.9197247163250553,0.5922675059030953,0.39071516191520433,0.5745160329587735,0.7210208744386448,0.9091801018953171,0.6930864594499435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997618453307181 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3224,0.4025295,0.45898396,82.4252,0.41061265,0.61044203,0.80602656,0.91970902,0.59226302,0.60926469,0.57450482,0.72101541,0.090823542,0.69307835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42341e-01 6.58498e-07 -2.57576e+00] (Cartesian), [-1.95296886e-06 -1.66400469e-06 -5.00003989e-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=11.322351914375206,0.40253515995653155,0.4589836201390428,82.42518730318335,0.4106127911459272,0.3895561660726359,0.19397358114638988,0.08028698939798695,0.40773516891508543,0.3907354496792943,0.4254911931959422,0.27898277895301793,0.9091766029052344,0.3069176619488303 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.54358250e-17 1.26209854e-17] [ 0.00000000e+00 1.00000000e+00 -5.25160986e-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=11.322351914375206,0.40253515995653155,0.4589836201390428,82.42518730318335,0.4106127911459272,0.3895561660726359,0.19397358114638988,0.08028698939798695,0.40773516891508543,0.3907354496792943,0.4254911931959422,0.27898277895301793,0.9091766029052344,0.3069176619488303 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997600504837819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3239,0.40253799,0.45896732,82.4227,0.41064235,0.61044879,0.80602455,0.91971114,0.59226179,0.60924877,0.574514,0.72101244,0.09083738,0.69308751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13239e+01 3.84873e-07 -1.11398e-03] (Cartesian), [-9.99996580e-01 -9.99996411e-01 -3.62912758e-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=11.323939491684957,0.4025344092858122,0.4589655315236578,82.42267517963181,0.5893577335763753,0.3895547122014311,0.8060246349988134,0.08028849594765619,0.4077417188262302,0.6092488541998659,0.4254856408377774,0.2789910612708859,0.09083746465258481,0.30691212572920534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.77119698e-16 9.80427854e-18] [0.00000000e+00 1.00000000e+00 1.47449200e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.323939491684957,0.4025344092858122,0.4589655315236578,82.42267517963181,0.5893577335763753,0.3895547122014311,0.8060246349988134,0.08028849594765619,0.4077417188262302,0.6092488541998659,0.4254856408377774,0.2789910612708859,0.09083746465258481,0.30691212572920534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997515614052977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3255,0.40254293,0.45892897,82.422,0.41067825,0.61045425,0.80601919,0.91971037,0.59226013,0.60922838,0.5745178,0.72100979,0.09084089,0.69309429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84930e-01 -9.40111e-08 -5.15226e+00] (Cartesian), [-5.00173594e-07 -5.41415607e-07 -9.99990727e-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=11.32549583311436,0.40254278840227303,0.4589321870776866,82.42200459669635,0.5893217270847626,0.6104537335575422,0.19398078461337806,0.9197196410907229,0.5922596046415471,0.39077159747288126,0.5745270726510661,0.7210092665215839,0.9091590891547476,0.6931035612901151 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.18529534e-17 1.49379068e-17] [ 0.00000000e+00 -1.00000000e+00 -4.16296201e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.32549583311436,0.40254278840227303,0.4589321870776866,82.42200459669635,0.5893217270847626,0.6104537335575422,0.19398078461337806,0.9197196410907229,0.5922596046415471,0.39077159747288126,0.5745270726510661,0.7210092665215839,0.9091590891547476,0.6931035612901151 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997430507982679 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3271,0.40254787,0.45889945,82.4213,0.41071425,0.61045973,0.80601385,0.91970958,0.59225847,0.60920791,0.57452165,0.72100711,0.090844459,0.69310108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42538e-01 3.11392e-07 -2.57635e+00] (Cartesian), [-1.68950303e-06 -1.55291920e-06 -5.00006255e-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=11.327057402053427,0.4025511636756958,0.45889876789015965,82.42132108495534,0.41071431383228874,0.38953864749577405,0.1939862183612106,0.08028416446651976,0.40773991193131587,0.3907921605866974,0.42547209773271644,0.27899126977174293,0.9091556090393664,0.30689266856113573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.76084338e-07 9.99999803e-01 -2.86206303e-08] [ 1.00000020e+00 2.76084338e-07 2.88966735e-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=11.327057402053427,0.4025511636756958,0.45889876789015965,82.42132108495534,0.41071431383228874,0.38953864749577405,0.1939862183612106,0.08028416446651976,0.40773991193131587,0.3907921605866974,0.42547209773271644,0.27899126977174293,0.9091556090393664,0.30689266856113573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997345044370554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3286,0.40255636,0.45886517,82.4206,0.41075032,0.61046522,0.8060085,0.91970879,0.59225681,0.60918736,0.57452554,0.72100442,0.090847983,0.69310783 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16712e+01 7.50540e-07 -2.57762e+00] (Cartesian), [-1.00000126 -1.00000093 -0.49999777] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.328623633119985,0.4025595612008095,0.4588652983748932,82.4206404695028,0.4107504872321538,0.389533687789793,0.19399166946887703,0.08029344530356997,0.4077420975938646,0.390812804544966,0.4254766948833686,0.2789944825447459,0.9091521818708712,0.3068944027974039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.42098439e-16 8.54652051e-18] [ 0.00000000e+00 -1.00000000e+00 1.34854600e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.328623633119985,0.4025595612008095,0.4588652983748932,82.4206404695028,0.4107504872321538,0.389533687789793,0.19399166946887703,0.08029344530356997,0.4077420975938646,0.390812804544966,0.4254766948833686,0.2789944825447459,0.9091521818708712,0.3068944027974039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997251773743719 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3303,0.40256657,0.4588228,82.4202,0.41078768,0.61047123,0.80600443,0.91970845,0.59225461,0.60916506,0.57453014,0.7210017,0.090851691,0.69311548 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85222e-01 -4.24946e-07 -5.15323e+00] (Cartesian), [-2.54105097e-07 -4.40436914e-07 -9.99992317e-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=11.330294436417338,0.40256454882265874,0.45882537544496416,82.42017341043044,0.589212222760525,0.6104708858470715,0.19399547275847373,0.9197161345426772,0.5922542652923779,0.39083484531897483,0.5745378255914844,0.7210013576734078,0.9091482157772075,0.6931231671599962 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.18725926e-16 -1.41623553e-17] [ 0.00000000e+00 -1.00000000e+00 2.05321142e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.330294436417338,0.40256454882265874,0.45882537544496416,82.42017341043044,0.589212222760525,0.6104708858470715,0.19399547275847373,0.9197161345426772,0.5922542652923779,0.39083484531897483,0.5745378255914844,0.7210013576734078,0.9091482157772075,0.6931231671599962 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399715190644094 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3319,0.40258033,0.45878449,82.4193,0.410834,0.61047785,0.80599441,0.91970722,0.59225205,0.60914063,0.57453087,0.72099958,0.09085157,0.69312471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42671e-01 -3.34254e-07 -2.57677e+00] (Cartesian), [-3.63391101e-07 -5.09928691e-07 -5.00002783e-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=11.331887232954696,0.4025828960079862,0.4587832489295286,82.41928247599138,0.41083392716235556,0.6104774127799788,0.8059943405900488,0.9197044327877764,0.5922516132885851,0.6091405595424149,0.5745280898543432,0.7209991412671775,0.09085149720737622,0.6931219240583564 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.02056609e-08 -9.99999593e-01 2.70435934e-08] [-9.99999651e-01 -4.02056610e-08 1.86675061e-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=11.331887232954696,0.4025828960079862,0.4587832489295286,82.41928247599138,0.41083392716235556,0.6104774127799788,0.8059943405900488,0.9197044327877764,0.5922516132885851,0.6091405595424149,0.5745280898543432,0.7209991412671775,0.09085149720737622,0.6931219240583564 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003997065283527122 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3335,0.40259408,0.45874619,82.4186,0.4108703,0.61048335,0.80598907,0.91970641,0.59225039,0.60911983,0.57453492,0.72099684,0.09085505,0.6931314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85442e-01 6.60553e-07 -5.15381e+00] (Cartesian), [-1.65301775e-06 -1.36347651e-06 -9.99993250e-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=11.3334690800325,0.40259129407804456,0.45874956003671985,82.41859934881683,0.5891298402053531,0.38951513904852386,0.8059892126742365,0.08030034371817107,0.4077481037254269,0.609119976739523,0.4254718285322201,0.27900165195045235,0.09085519496898531,0.3068753520296521 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.06884051e-17 1.95995561e-18] [0.00000000e+00 1.00000000e+00 5.02846050e-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=11.3334690800325,0.40259129407804456,0.45874956003671985,82.41859934881683,0.5891298402053531,0.38951513904852386,0.8059892126742365,0.08030034371817107,0.4077481037254269,0.609119976739523,0.4254718285322201,0.27900165195045235,0.09085519496898531,0.3068753520296521 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996978703937364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3351,0.40259901,0.45871673,82.4179,0.41090673,0.61048888,0.80598369,0.91970558,0.59224872,0.609099,0.574539,0.7209941,0.090858503,0.69313804 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10937e-05 1.55609e-07 -1.54144e-05] (Cartesian), [-1.71417620e-06 -1.64597884e-06 -2.99027689e-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=11.335055040976915,0.4025997172228017,0.4587159098947429,82.41790675732408,0.589093299994244,0.38950943532336435,0.8059837240835281,0.08029142534074851,0.4077495999874923,0.6090990321179105,0.425458010508837,0.2790042174058065,0.09085853717409928,0.3068589651545124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.00622704e-16 -2.35269503e-17] [ 0.00000000e+00 -1.00000000e+00 2.22656472e-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=11.335055040976915,0.4025997172228017,0.4587159098947429,82.41790675732408,0.589093299994244,0.38950943532336435,0.8059837240835281,0.08029142534074851,0.4077495999874923,0.6090990321179105,0.425458010508837,0.2790042174058065,0.09085853717409928,0.3068589651545124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996891732143431 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3366,0.40260748,0.4586825,82.4172,0.41094325,0.61049442,0.80597833,0.91970475,0.59224705,0.60907806,0.57454313,0.72099134,0.090861967,0.69314469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20222e+01 -4.13600e-07 -5.15568e+00] (Cartesian), [-0.99999312 -0.9999933 -0.99999513] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.336646600461737,0.40260814019458946,0.4586821483977785,82.41721229222657,0.5890566594668474,0.38951236367387354,0.8059782384957981,0.0803001203426974,0.40775973432914947,0.6090779693373782,0.4254617485072152,0.27901544382112076,0.09086187687969732,0.30686018574192375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.69027803e-17 -2.46012381e-17] [ 0.00000000e+00 -1.00000000e+00 6.08794466e-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=11.336646600461737,0.40260814019458946,0.4586821483977785,82.41721229222657,0.5890566594668474,0.38951236367387354,0.8059782384957981,0.0803001203426974,0.40775973432914947,0.6090779693373782,0.4254617485072152,0.27901544382112076,0.09086187687969732,0.30686018574192375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996804453705684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3382,0.40262123,0.45865305,82.4165,0.41097986,0.61049998,0.80597296,0.91970392,0.59224539,0.60905704,0.5745473,0.72098857,0.090865417,0.69315131 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13382e+01 5.33256e-07 -1.23130e-03] (Cartesian), [-9.99995976e-01 -9.99995743e-01 -5.78550894e-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=11.3382430402365,0.40261658725093546,0.45864833901721747,82.41651485437878,0.589020255008405,0.3895041645540467,0.8059730754449431,0.08029029874142801,0.4077587544570467,0.609057161274823,0.4254469162694723,0.27901556692395424,0.09086553373048195,0.3068429034260389 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.64685063e-16 -1.74747170e-17] [ 0.00000000e+00 1.00000000e+00 7.20360808e-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=11.3382430402365,0.40261658725093546,0.45864833901721747,82.41651485437878,0.589020255008405,0.3895041645540467,0.8059730754449431,0.08029029874142801,0.4077587544570467,0.609057161274823,0.4254469162694723,0.27901556692395424,0.09086553373048195,0.3068429034260389 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039967168543344036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3398,0.40262615,0.45861479,82.4158,0.41101656,0.61050554,0.80596759,0.91970307,0.59224372,0.60903595,0.57455152,0.72098579,0.090868855,0.69315791 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16827e+01 7.48169e-08 -2.57880e+00] (Cartesian), [-0.99999448 -0.99999445 -0.49999751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.339844830357821,0.4026250299917238,0.45861446057514593,82.41581507197287,0.411016579659907,0.38949999898380194,0.1940324255230574,0.08029941848851374,0.4077618205225213,0.39096407048540993,0.425450968275781,0.2790197506036214,0.9091311608979341,0.30684457712191104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.39017653e-07 9.99999905e-01 -3.83524894e-08] [ 1.00000068e+00 5.39017653e-07 7.39480720e-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=11.339844830357821,0.4026250299917238,0.45861446057514593,82.41581507197287,0.411016579659907,0.38949999898380194,0.1940324255230574,0.08029941848851374,0.4077618205225213,0.39096407048540993,0.425450968275781,0.2790197506036214,0.9091311608979341,0.30684457712191104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996608064482911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3416,0.40265042,0.45855082,82.4145,0.41107629,0.61051558,0.80595896,0.91970051,0.5922418,0.60900242,0.57454888,0.7209823,0.090892933,0.69318493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85960e-01 -4.08955e-07 -5.15526e+00] (Cartesian), [-3.52403937e-07 -5.31507987e-07 -9.99996890e-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=11.341593659556425,0.4026484463109856,0.45855215998970694,82.41451642019338,0.5889236184495134,0.610515135856792,0.19404094791029508,0.9197036161717609,0.592241361227134,0.3909974938549818,0.5745519862569566,0.7209818615744621,0.9091069772349947,0.6931880355926223 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.49398317e-16 -1.03079639e-17] [ 0.00000000e+00 -1.00000000e+00 1.74476117e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.341593659556425,0.4026484463109856,0.45855215998970694,82.41451642019338,0.5889236184495134,0.610515135856792,0.19404094791029508,0.9197036161717609,0.592241361227134,0.3909974938549818,0.5745519862569566,0.7209818615744621,0.9091069772349947,0.6931880355926223 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399651976460278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3432,0.40265534,0.4585214,82.4138,0.41111315,0.61052116,0.80595363,0.91969965,0.59224014,0.60898113,0.57455321,0.72097948,0.09089637,0.69319149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16862e+01 -2.96227e-07 -2.57911e+00] (Cartesian), [-0.99999612 -0.99999625 -0.50000887] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.343206881625497,0.40265686269085615,0.45851810010046556,82.41381379790127,0.41111308934939883,0.6105249794144338,0.8059535666694102,0.9196907752405608,0.5922439594077051,0.6089810603090904,0.5745443385139053,0.7209833009903786,0.0908963054660553,0.693182620028644 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.59770196e-17 -1.43529880e-17] [ 0.00000000e+00 -1.00000000e+00 -4.75200182e-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=11.343206881625497,0.40265686269085615,0.45851810010046556,82.41381379790127,0.41111308934939883,0.6105249794144338,0.8059535666694102,0.9196907752405608,0.5922439594077051,0.6089810603090904,0.5745443385139053,0.7209833009903786,0.0908963054660553,0.693182620028644 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996431302958912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3448,0.40266906,0.45848318,82.4131,0.41115012,0.61052676,0.80594823,0.91969877,0.59223847,0.60895981,0.57455758,0.72097666,0.090899721,0.69319798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20310e+01 5.49041e-07 -5.15720e+00] (Cartesian), [-1.00000152 -1.00000128 -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:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.344823592151602,0.40266534076707505,0.4584841324051246,82.41310782816733,0.5888500019257692,0.3894718428463768,0.8059483548865535,0.08030761763573357,0.40776013583428083,0.6089599338075734,0.42544880960419595,0.2790219388285309,0.09089984099109055,0.30680841086889554 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.10026938e-17 -1.69444311e-17] [ 0.00000000e+00 1.00000000e+00 -7.07693254e-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=11.344823592151602,0.40266534076707505,0.4584841324051246,82.41310782816733,0.5888500019257692,0.3894718428463768,0.8059483548865535,0.08030761763573357,0.40776013583428083,0.6089599338075734,0.42544880960419595,0.2790219388285309,0.09089984099109055,0.30680841086889554 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996342467872353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3464,0.40267398,0.45845378,82.4124,0.41118718,0.61053237,0.80594287,0.91969789,0.5922368,0.60893838,0.57456201,0.72097382,0.090903115,0.69320448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16895e+01 2.82533e-07 -2.57947e+00] (Cartesian), [-0.99999253 -0.99999241 -0.5000061 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.346446468077344,0.4026738074592505,0.4584500283112963,82.41239613787633,0.4111872404396337,0.38947515995458404,0.19405719436480012,0.08029601159661426,0.4077707329458089,0.3910616783288482,0.42543189611576726,0.27903371036765234,0.9090969471560693,0.3067894202077692 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.75283004e-07 -1.00000018e+00 -2.15416384e-08] [-9.99999928e-01 1.75283004e-07 1.49793831e-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=11.346446468077344,0.4026738074592505,0.4584500283112963,82.41239613787633,0.4111872404396337,0.38947515995458404,0.19405719436480012,0.08029601159661426,0.4077707329458089,0.3910616783288482,0.42543189611576726,0.27903371036765234,0.9090969471560693,0.3067894202077692 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996253292102402 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3481,0.40268415,0.45841154,82.4117,0.41122434,0.61053799,0.80593749,0.91969701,0.59223512,0.60891687,0.57456648,0.72097096,0.090906479,0.69321096 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86384e-01 -4.38775e-07 -5.15660e+00] (Cartesian), [-1.40864238e-06 -1.60068037e-06 -9.99988710e-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=11.348074278342343,0.40268231040985225,0.4584158804733749,82.41168313943066,0.5887755628944757,0.6105364831123812,0.19406241891190162,0.9197082958705063,0.5922336167224882,0.3910830305429115,0.5745777735030955,0.7209694558519346,0.9090934246460921,0.6932222513124784 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.83258607e-17 -1.13183880e-17] [ 0.00000000e+00 1.00000000e+00 1.75236774e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.348074278342343,0.40268231040985225,0.4584158804733749,82.41168313943066,0.5887755628944757,0.6105364831123812,0.19406241891190162,0.9197082958705063,0.5922336167224882,0.3910830305429115,0.5745777735030955,0.7209694558519346,0.9090934246460921,0.6932222513124784 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399616376979081 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3497,0.40268906,0.45838216,82.411,0.41126161,0.61054362,0.80593211,0.91969611,0.59223345,0.60889525,0.57457101,0.72096808,0.090909874,0.69321745 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13497e+01 -3.20987e-07 -1.31037e-03] (Cartesian), [-9.99999282e-01 -9.99999423e-01 4.78856107e-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=11.34970775203235,0.4026908362458947,0.45838162729433346,82.41096415902612,0.5887383160411738,0.38945702794175907,0.8059320441220947,0.08030436986337941,0.4077671979980617,0.6088951836273933,0.42542947170126255,0.27903256536982224,0.09090980400329765,0.3067830331746788 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.07419595e-16 -3.04872441e-17] [ 0.00000000e+00 -1.00000000e+00 -7.24718439e-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=11.34970775203235,0.4026908362458947,0.45838162729433346,82.41096415902612,0.5887383160411738,0.38945702794175907,0.8059320441220947,0.08030436986337941,0.4077671979980617,0.6088951836273933,0.42542947170126255,0.27903256536982224,0.09090980400329765,0.3067830331746788 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003996073916668718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3513,0.40270277,0.45835279,82.4102,0.41129897,0.61054926,0.80592674,0.9196952,0.59223178,0.60887356,0.57457559,0.72096519,0.090913221,0.69322388 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16946e+01 -2.67226e-07 -2.58007e+00] (Cartesian), [-0.99999572 -0.99999583 -0.50001223] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.351346640951833,0.40269934689591486,0.4583473366843426,82.41024527567541,0.41129891253874273,0.3894549623920289,0.194073206349941,0.08029256276531216,0.40777245137139984,0.3911263769256301,0.425412181775191,0.27903903366969396,0.9090867201568671,0.30676388743334426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.74495813e-17 7.17844109e-18] [ 0.00000000e+00 1.00000000e+00 6.26221992e-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=11.351346640951833,0.40269934689591486,0.4583473366843426,82.41024527567541,0.41129891253874273,0.3894549623920289,0.194073206349941,0.08029256276531216,0.40777245137139984,0.3911263769256301,0.425412181775191,0.27903903366969396,0.9090867201568671,0.30676388743334426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995983733976079 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.353,0.40270413,0.45831058,82.4095,0.41133643,0.61055492,0.80592135,0.91969429,0.5922301,0.60885179,0.57458022,0.72096229,0.090916551,0.69323029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86697e-01 6.01716e-07 -5.15768e+00] (Cartesian), [-9.15606284e-07 -6.52384911e-07 -9.99993933e-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=11.3529909327733,0.40270786722888563,0.4583129910770775,82.40952348661169,0.588663703608245,0.6105541375799537,0.19407878165309314,0.9197003575631275,0.5922293152264353,0.39114833959708784,0.5745862818219549,0.7209615053188865,0.9090835809494259,0.6932363524496645 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.93565823e-17 1.46503068e-17] [0.00000000e+00 1.00000000e+00 1.55646967e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3529909327733,0.40270786722888563,0.4583129910770775,82.40952348661169,0.588663703608245,0.6105541375799537,0.19407878165309314,0.9197003575631275,0.5922293152264353,0.39114833959708784,0.5745862818219549,0.7209615053188865,0.9090835809494259,0.6932363524496645 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995893320334308 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3546,0.40271784,0.45828123,82.4088,0.41137399,0.61056059,0.80591592,0.91969336,0.59222842,0.60882997,0.57458489,0.72095938,0.090919845,0.69323665 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13546e+01 3.36522e-08 -1.36912e-03] (Cartesian), [-9.99996401e-01 -9.99996386e-01 -2.07398469e-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=11.354639608794843,0.4027164377920002,0.4582786748158618,82.4087949150204,0.5886260130334635,0.38944301297697814,0.8059159310892585,0.08030456135959851,0.4077751903542439,0.608829973143991,0.42541303415915355,0.2790442286809547,0.09091985251281706,0.30676127780027906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.90758210e-17 -3.28575665e-17] [ 0.00000000e+00 1.00000000e+00 1.48021433e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.354639608794843,0.4027164377920002,0.4582786748158618,82.4087949150204,0.5886260130334635,0.38944301297697814,0.8059159310892585,0.08030456135959851,0.4077751903542439,0.608829973143991,0.42541303415915355,0.2790442286809547,0.09091985251281706,0.30676127780027906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995802454908761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3563,0.402728,0.45824784,82.4081,0.41141165,0.61056628,0.80591053,0.91969243,0.59222674,0.60880802,0.57458963,0.72095644,0.090923146,0.693243 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.02161 -2.28675 -2.57994] (Cartesian), [ 3.64282399e-06 -1.00000432e+00 -5.00008118e-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=11.35629503412041,0.40272496946047226,0.4582442034989689,82.40806703402754,0.4114076674916871,0.6105659367828322,0.8059065509105716,0.9196843163656709,0.592226398460002,0.6088040350714595,0.5745815114060333,0.7209561033925955,0.09091916364326244,0.6932348856272781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.54413022e-07 1.00000018e+00 -1.08416971e-08] [ 1.00000069e+00 3.54413022e-07 6.30079838e-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=11.35629503412041,0.40272496946047226,0.4582442034989689,82.40806703402754,0.4114076674916871,0.6105659367828322,0.8059065509105716,0.9196843163656709,0.592226398460002,0.6088040350714595,0.5745815114060333,0.7209561033925955,0.09091916364326244,0.6932348856272781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039957112302349395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.358,0.40272935,0.45820567,82.4073,0.41144941,0.61057197,0.80590514,0.9196915,0.59222506,0.60878598,0.57459442,0.72095349,0.090926427,0.69324933 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43527e-01 4.67412e-07 -2.57936e+00] (Cartesian), [-2.23230919e-06 -2.02794166e-06 -4.99994159e-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=11.357956020123291,0.4027335133063629,0.4582096688444107,82.4073372169548,0.4114495099797063,0.3894258981991674,0.19409496309225865,0.08031434535630577,0.40777281091646556,0.3912141218282389,0.4254114207565778,0.2790443764467738,0.9090736754745233,0.30675650984694647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.85459314e-16 1.24842069e-17] [ 0.00000000e+00 -1.00000000e+00 1.54030658e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.357956020123291,0.4027335133063629,0.4582096688444107,82.4073372169548,0.4114495099797063,0.3894258981991674,0.19409496309225865,0.08031434535630577,0.40777281091646556,0.3912141218282389,0.4254114207565778,0.2790443764467738,0.9090736754745233,0.30675650984694647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995619651933236 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3596,0.40274305,0.45817634,82.4066,0.41148727,0.61057768,0.80589974,0.91969055,0.59222338,0.60876385,0.57459927,0.72095053,0.090929691,0.69325563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13596e+01 4.72401e-08 -1.41068e-03] (Cartesian), [-9.99997957e-01 -9.99997936e-01 -1.10554524e-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=11.359622654559177,0.40274206627868053,0.4581750694974955,82.40660462507256,0.5885127422426311,0.38942437407266284,0.8058997520081651,0.0803083460365066,0.40777867498481024,0.6087638627021157,0.4253996286351689,0.2790515257114847,0.09092970158916913,0.30674326171935085 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.45581137e-07 -9.99999309e-01 8.69745825e-08] [-1.00000038e+00 -7.45581137e-07 -6.83879708e-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=11.359622654559177,0.40274206627868053,0.4581750694974955,82.40660462507256,0.5885127422426311,0.38942437407266284,0.8058997520081651,0.0803083460365066,0.40777867498481024,0.6087638627021157,0.4253996286351689,0.2790515257114847,0.09092970158916913,0.30674326171935085 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039955277160927775 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3613,0.40275321,0.45814299,82.4059,0.41152523,0.6105834,0.80589434,0.91968959,0.5922217,0.60874163,0.57460417,0.72094755,0.09093294,0.69326191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.02427 -2.2879 -2.58049] (Cartesian), [ 3.08996174e-06 -1.00000375e+00 -5.00005636e-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=11.361295002052122,0.4027506272298317,0.45814040392895944,82.40586925296374,0.41152181021335765,0.6105830686120433,0.805890920431486,0.919683956219723,0.5922213656413691,0.6087382111589226,0.5745985304573067,0.7209472146481122,0.09092951862640954,0.6932562717328887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.09821384e-07 -9.99999648e-01 1.46791674e-08] [-9.99999489e-01 1.09821384e-07 3.75638411e-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=11.361295002052122,0.4027506272298317,0.45814040392895944,82.40586925296374,0.41152181021335765,0.6105830686120433,0.805890920431486,0.919683956219723,0.5922213656413691,0.6087382111589226,0.5745985304573067,0.7209472146481122,0.09092951862640954,0.6932562717328887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995435419406805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.363,0.40275455,0.45810085,82.4051,0.4115633,0.61058913,0.80588894,0.91968863,0.59222001,0.60871932,0.57460912,0.72094455,0.090936173,0.69326816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87351e-01 6.55074e-07 -5.15980e+00] (Cartesian), [-1.99165870e-06 -1.70538403e-06 -9.99987594e-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=11.362973105622329,0.40275919627745493,0.45810567185245604,82.4051310816739,0.5884368435832867,0.6105872852742025,0.19411120346214264,0.9197010345189431,0.5922181662681851,0.39128082282281873,0.5746215303062381,0.7209426998092077,0.9090639702360228,0.6932805632960006 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.62777168e-17 2.32155172e-18] [ 0.00000000e+00 -1.00000000e+00 -1.44713450e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.362973105622329,0.40275919627745493,0.45810567185245604,82.4051310816739,0.5884368435832867,0.6105872852742025,0.19411120346214264,0.9197010345189431,0.5922181662681851,0.39128082282281873,0.5746215303062381,0.7209426998092077,0.9090639702360228,0.6932805632960006 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995342757904102 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3647,0.4027647,0.45806752,82.4044,0.41160147,0.61059488,0.80588354,0.91968765,0.59221833,0.60869691,0.57461414,0.72094153,0.09093939,0.69327438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43742e-01 3.17933e-07 -2.58009e+00] (Cartesian), [-1.95371102e-06 -1.81479429e-06 -4.99995279e-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=11.364657017485701,0.4027677732174564,0.45807087230193483,82.40439010332884,0.41160154203437593,0.3894032351758787,0.19411653427775,0.08031706668845584,0.4077797842637043,0.3913031551494294,0.42539058391419315,0.27905658162792535,0.9090606798522662,0.3067303427217569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.00119120e-07 1.00000026e+00 3.33671375e-09] [ 1.00000054e+00 2.00119120e-07 4.50389556e-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=11.364657017485701,0.4027677732174564,0.45807087230193483,82.40439010332884,0.41160154203437593,0.3894032351758787,0.19411653427775,0.08031706668845584,0.4077797842637043,0.3913031551494294,0.42539058391419315,0.27905658162792535,0.9090606798522662,0.3067303427217569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995249728769162 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3663,0.40277839,0.45803824,82.4036,0.41163975,0.61060064,0.80587813,0.91968667,0.59221665,0.60867441,0.57461921,0.7209385,0.09094259,0.69328057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13663e+01 4.88688e-08 -1.48297e-03] (Cartesian), [-9.99995743e-01 -9.99995721e-01 -2.66547116e-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=11.366346775578794,0.4027763583712198,0.45803600551714,82.40364627463312,0.5883602589412023,0.38940362758473457,0.8058781387903112,0.08031066249456886,0.4077876209539961,0.6086744246486094,0.42537812659577967,0.2790657647248078,0.09094260043329241,0.306716761835633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.14940458e-07 -1.00000064e+00 -8.18901356e-08] [-9.99999607e-01 7.14940458e-07 6.70965053e-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=11.366346775578794,0.4027763583712198,0.45803600551714,82.40364627463312,0.5883602589412023,0.38940362758473457,0.8058781387903112,0.08031066249456886,0.4077876209539961,0.6086744246486094,0.42537812659577967,0.2790657647248078,0.09094260043329241,0.306716761835633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995156327931971 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.368,0.40278853,0.45800493,82.4029,0.41167814,0.61060641,0.80587272,0.91968568,0.59221496,0.60865182,0.57462434,0.72093546,0.090945773,0.69328674 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13680e+01 3.55532e-07 -1.50686e-03] (Cartesian), [-9.99996105e-01 -9.99995950e-01 -4.10224762e-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=11.368042435127075,0.40278495147867455,0.4580010703707278,82.40289958504295,0.588321939679573,0.38939755855823854,0.8058727964006563,0.08031021728947274,0.4077890104682145,0.6086518957690481,0.42537156138620436,0.2790685164188884,0.09094585102023903,0.306709158547706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.52702245e-16 -5.25477877e-17] [ 0.00000000e+00 1.00000000e+00 2.06585314e-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=11.368042435127075,0.40278495147867455,0.4580010703707278,82.40289958504295,0.588321939679573,0.38939755855823854,0.8058727964006563,0.08031021728947274,0.4077890104682145,0.6086518957690481,0.42537156138620436,0.2790685164188884,0.09094585102023903,0.306709158547706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995062551791441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3697,0.40279867,0.45797163,82.4022,0.41171663,0.6106122,0.80586731,0.91968468,0.59221328,0.60862913,0.57462952,0.72093239,0.09094894,0.69329288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13697e+01 6.02438e-07 -1.52982e-03] (Cartesian), [-9.99995944e-01 -9.99995681e-01 -5.32632464e-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=11.369744043198635,0.4027935525638014,0.45796606645944526,82.40215001402635,0.5882834993248227,0.3893919865189832,0.8058674386082201,0.08030999395866822,0.407790911332677,0.6086292573881036,0.425365150428725,0.2790717954031683,0.09094907170571649,0.3067017960597842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.50356629e-17 3.57745298e-18] [ 0.00000000e+00 -1.00000000e+00 -1.52247941e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.369744043198635,0.4027935525638014,0.45796606645944526,82.40215001402635,0.5882834993248227,0.3893919865189832,0.8058674386082201,0.08030999395866822,0.407790911332677,0.6086292573881036,0.425365150428725,0.2790717954031683,0.09094907170571649,0.3067017960597842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994968396427229 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3715,0.40279646,0.45792552,82.4014,0.41175524,0.610618,0.80586189,0.91968367,0.59221159,0.60860634,0.57463477,0.72092931,0.09095209,0.69329899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87907e-01 -6.76550e-07 -5.16164e+00] (Cartesian), [-2.23912556e-06 -2.53453351e-06 -9.99987365e-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=11.371451653115326,0.40280216166775484,0.45793099270410564,82.40139753536094,0.5882446166670748,0.38937961214985495,0.8058617455260983,0.0803289652151351,0.407786024317103,0.6086061882007787,0.42537786572108094,0.27906830269999006,0.09095194250240776,0.3067136471087426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.13521536e-17 9.79564298e-18] [ 0.00000000e+00 1.00000000e+00 -1.59448548e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.371451653115326,0.40280216166775484,0.45793099270410564,82.40139753536094,0.5882446166670748,0.38937961214985495,0.8058617455260983,0.0803289652151351,0.407786024317103,0.6086061882007787,0.42537786572108094,0.27906830269999006,0.09095194250240776,0.3067136471087426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994873858491798 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3732,0.4028066,0.45789224,82.4006,0.41179395,0.61062382,0.80585648,0.91968265,0.5922099,0.60858345,0.57464007,0.72092621,0.090955223,0.69330507 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44016e-01 5.49812e-07 -2.58101e+00] (Cartesian), [-1.87730005e-06 -1.63727212e-06 -4.99994301e-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=11.373165308417013,0.4028107786885352,0.45789584937857913,82.40064213180746,0.4117940689698796,0.3893744276741107,0.19414364299944506,0.0803230482332713,0.4077883417709658,0.3914166723248155,0.42536562361856634,0.2790720307425474,0.9090448972024359,0.30670062952360855 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.51759053e-07 -1.00000070e+00 -6.96939191e-08] [-1.00000005e+00 4.51759053e-07 2.44542232e-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=11.373165308417013,0.4028107786885352,0.45789584937857913,82.40064213180746,0.4117940689698796,0.3893744276741107,0.19414364299944506,0.0803230482332713,0.4077883417709658,0.3914166723248155,0.42536562361856634,0.2790720307425474,0.9090448972024359,0.30670062952360855 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039947789339410756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3749,0.40281673,0.45785897,82.3999,0.41183277,0.61062964,0.80585106,0.91968162,0.59220821,0.60856046,0.57464544,0.7209231,0.090958338,0.69331112 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44061e-01 3.92581e-07 -2.58121e+00] (Cartesian), [-7.42034161e-07 -5.70677152e-07 -4.99996681e-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=11.374885064403967,0.4028194036349366,0.4578606353433424,82.39988377756427,0.41183285903796985,0.38936970077954824,0.19414902704820886,0.08032169743183726,0.40779113147036994,0.39143962575364677,0.4253578778005742,0.27907624757256455,0.9090417476036654,0.3066921977491117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.74983314e-07 9.99999655e-01 -5.56976354e-08] [ 1.00000048e+00 5.74983314e-07 6.41328223e-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=11.374885064403967,0.4028194036349366,0.4578606353433424,82.39988377756427,0.41183285903796985,0.38936970077954824,0.19414902704820886,0.08032169743183726,0.40779113147036994,0.39143962575364677,0.4253578778005742,0.27907624757256455,0.9090417476036654,0.3066921977491117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994683619021228 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3766,0.40282686,0.45782571,82.3991,0.41187171,0.61063548,0.80584564,0.91968058,0.59220652,0.60853737,0.57465087,0.72091996,0.090961436,0.69331714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13766e+01 -2.95739e-07 -1.57411e-03] (Cartesian), [-9.99998940e-01 -9.99999069e-01 -6.80147528e-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=11.376610969541424,0.4028280365158895,0.45782535032390204,82.39912244904983,0.5881282256816653,0.3893655112330403,0.8058455734704925,0.08031873668239586,0.40779447328756513,0.6085373071702576,0.42534845133244725,0.2790810332260014,0.0909613710781554,0.30668217605680237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.14495936e-17 1.82023358e-17] [ 0.00000000e+00 -1.00000000e+00 -8.66542473e-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=11.376610969541424,0.4028280365158895,0.45782535032390204,82.39912244904983,0.5881282256816653,0.3893655112330403,0.8058455734704925,0.08031873668239586,0.40779447328756513,0.6085373071702576,0.42534845133244725,0.2790810332260014,0.0909613710781554,0.30668217605680237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994587909659089 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3783,0.40283698,0.45779246,82.3984,0.41191076,0.61064134,0.80584022,0.91967954,0.59220483,0.60851418,0.57465636,0.72091681,0.090964515,0.69332314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13783e+01 -2.59957e-07 -1.59235e-03] (Cartesian), [-9.99996117e-01 -9.99996230e-01 -8.24655092e-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=11.378343079624932,0.4028366772740595,0.45778999333177667,82.39835812372624,0.5880891839146977,0.3893624858654998,0.8058401585807955,0.08031964019034321,0.4077989941532383,0.6085141250936685,0.4253428176432825,0.2790870148806739,0.09096445868097558,0.3066760387814609 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.69931302e-07 -1.00000055e+00 -6.17426517e-08] [-9.99999872e-01 4.69931302e-07 3.61975060e-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=11.378343079624932,0.4028366772740595,0.45778999333177667,82.39835812372624,0.5880891839146977,0.3893624858654998,0.8058401585807955,0.08031964019034321,0.4077989941532383,0.6085141250936685,0.4253428176432825,0.2790870148806739,0.09096445868097558,0.3066760387814609 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994491801757911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3801,0.40284356,0.4577552,82.3976,0.41194992,0.61064721,0.80583479,0.91967848,0.59220314,0.60849089,0.57466191,0.72091364,0.090967577,0.6933291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44234e-01 1.91733e-07 -2.58181e+00] (Cartesian), [-6.82176579e-07 -5.98530967e-07 -5.00002741e-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=11.380081447925216,0.40284532591222644,0.45775456368271483,82.39759077753499,0.41194996501101033,0.3893521492890757,0.1941652512663448,0.08031878149626759,0.40779621878236694,0.39150915269073494,0.42533534946339646,0.27908571747164146,0.909032464566471,0.3066681596975278 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.10515225e-16 -4.17550645e-17] [ 0.00000000e+00 -1.00000000e+00 -1.00557135e-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=11.380081447925216,0.40284532591222644,0.45775456368271483,82.39759077753499,0.41194996501101033,0.3893521492890757,0.1941652512663448,0.08031878149626759,0.40779621878236694,0.39150915269073494,0.42533534946339646,0.27908571747164146,0.909032464566471,0.3066681596975278 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039943952916992025 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3818,0.40285368,0.45772198,82.3968,0.4119892,0.61065309,0.80582936,0.91967741,0.59220145,0.60846749,0.57466752,0.72091045,0.090970621,0.69333503 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17261e+01 1.84364e-07 -2.58364e+00] (Cartesian), [-0.99999903 -0.99999895 -0.50000563] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.381826123082368,0.40285398240954706,0.4577190613312749,82.39682038736281,0.41198924238536816,0.3893479163282638,0.19417067655635462,0.08031695778237236,0.4077995621136943,0.39153254737082643,0.4253268431302586,0.2790905560670711,0.909029419590056,0.3066593365573902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.47707590e-17 -1.39096900e-17] [ 0.00000000e+00 1.00000000e+00 -4.06990929e-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=11.381826123082368,0.40285398240954706,0.4577190613312749,82.39682038736281,0.41198924238536816,0.3893479163282638,0.19417067655635462,0.08031695778237236,0.4077995621136943,0.39153254737082643,0.4253268431302586,0.2790905560670711,0.909029419590056,0.3066593365573902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994298427533613 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3836,0.40286026,0.45768474,82.396,0.4120286,0.61065899,0.80582394,0.91967633,0.59219976,0.60844399,0.5746732,0.72090725,0.090973645,0.69334093 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44353e-01 2.84239e-07 -2.58221e+00] (Cartesian), [-9.67607583e-07 -8.43648628e-07 -5.00005870e-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=11.383577180969434,0.402862646990708,0.45768348288135513,82.3960469157647,0.4120286623813696,0.3893401002926127,0.19417612238000817,0.08031779784122683,0.40779933756259834,0.3915560732309309,0.42532093006586025,0.2790918464154597,0.90902641736342,0.306653196083998 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.37129831e-17 5.82776736e-18] [0.00000000e+00 1.00000000e+00 4.06799449e-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=11.383577180969434,0.402862646990708,0.45768348288135513,82.3960469157647,0.4120286623813696,0.3893401002926127,0.19417612238000817,0.08031779784122683,0.40779933756259834,0.3915560732309309,0.42532093006586025,0.2790918464154597,0.90902641736342,0.306653196083998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039942010989598735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3853,0.40287037,0.45765153,82.3953,0.41206811,0.61066491,0.80581851,0.91967524,0.59219806,0.60842038,0.57467894,0.72090402,0.090976651,0.6933468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17297e+01 4.00186e-07 -2.58406e+00] (Cartesian), [-0.9999971 -0.99999692 -0.50000525] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.385334638722673,0.4028713196067706,0.4576478321440625,82.395270337519,0.4120682008448323,0.3893380828463031,0.19418157872708586,0.08031950757602546,0.4078049268316315,0.39157970581753876,0.42531580852293116,0.27909896635255604,0.9090234359235374,0.3066479484456375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.45650149e-07 9.99999571e-01 -4.08773117e-08] [ 9.99999925e-01 2.45650149e-07 1.03231032e-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=11.385334638722673,0.4028713196067706,0.4576478321440625,82.395270337519,0.4120682008448323,0.3893380828463031,0.19418157872708586,0.08031950757602546,0.4078049268316315,0.39157970581753876,0.42531580852293116,0.27909896635255604,0.9090234359235374,0.3066479484456375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994111098566187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3872,0.40288218,0.45760152,82.3937,0.41211793,0.61067219,0.80580988,0.91967293,0.59219595,0.60839442,0.57468043,0.72090062,0.09098435,0.69335757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44491e-01 4.51837e-07 -2.58251e+00] (Cartesian), [-2.24530912e-06 -2.04833275e-06 -4.99993843e-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=11.387150959202557,0.402886357012502,0.4576059522756936,82.393686899294,0.41211803078325415,0.38932565900675664,0.19419022039917455,0.08033322690699896,0.4078019062784273,0.39160567395920015,0.42532573075927593,0.2790972296366674,0.9090157486676144,0.3066485835026145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.61565095e-17 -2.21557307e-18] [ 0.00000000e+00 1.00000000e+00 -1.40724466e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.387150959202557,0.402886357012502,0.4576059522756936,82.393686899294,0.41211803078325415,0.38932565900675664,0.19419022039917455,0.08033322690699896,0.4078019062784273,0.39160567395920015,0.42532573075927593,0.2790972296366674,0.9090157486676144,0.3066485835026145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003994013078936625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3889,0.40289229,0.45756833,82.3929,0.41215769,0.61067814,0.80580446,0.91967182,0.59219425,0.6083706,0.5746863,0.72089736,0.090987346,0.69336339 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20779e+01 6.66768e-07 -5.16719e+00] (Cartesian), [-0.99999381 -0.99999352 -0.99999005] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.388921735464706,0.4028950315680135,0.45757015095520426,82.39289763083961,0.5878424585850924,0.6106844735197077,0.19419568989989258,0.9196817671986739,0.5922005870140743,0.391629545802803,0.5746962477921114,0.7209036897048231,0.9090127988316842,0.6933733373052484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.61227159e-07 -1.00000000e+00 -2.82089557e-08] [-9.99999340e-01 4.61227159e-07 6.79356986e-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=11.388921735464706,0.4028950315680135,0.45757015095520426,82.39289763083961,0.5878424585850924,0.6106844735197077,0.19419568989989258,0.9196817671986739,0.5922005870140743,0.391629545802803,0.5746962477921114,0.7209036897048231,0.9090127988316842,0.6933733373052484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399391451760412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3907,0.40290764,0.45753114,82.3921,0.41219756,0.6106841,0.80579902,0.91967069,0.59219256,0.60834667,0.57469224,0.72089408,0.090990302,0.69336916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89171e-01 -7.01924e-07 -5.16581e+00] (Cartesian), [-3.00163680e-07 -6.06055898e-07 -9.99988981e-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=11.390698956010935,0.4029037263739007,0.45753427298519095,82.39210987339246,0.5878022841453532,0.6106836466361221,0.19420082720627904,0.9196817140097482,0.5921921062635926,0.3916531811016418,0.57470325691549,0.7208936220849307,0.9090095450149089,0.6933801780843543 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.06700764e-07 1.00000053e+00 6.87548142e-08] [ 9.99999654e-01 -6.06700764e-07 -5.77167371e-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=11.390698956010935,0.4029037263739007,0.45753427298519095,82.39210987339246,0.5878022841453532,0.6106836466361221,0.19420082720627904,0.9196817140097482,0.5921921062635926,0.3916531811016418,0.57470325691549,0.7208936220849307,0.9090095450149089,0.6933801780843543 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993815527141956 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3925,0.4029142,0.45749397,82.3913,0.41223756,0.61069007,0.80579358,0.91966956,0.59219086,0.60832262,0.57469825,0.72089077,0.090993233,0.6933749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89297e-01 -4.26177e-07 -5.16620e+00] (Cartesian), [-1.24733020e-06 -1.43302124e-06 -9.99988086e-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=11.39248273776646,0.40291243441998587,0.45749832165540766,82.39131945769758,0.5877623453387526,0.6106887328524955,0.19420632683370287,0.9196814777777123,0.5921895231064496,0.3916772844961725,0.5747101601743185,0.7208894343429906,0.9090066740521415,0.693386811361171 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.61318857e-16 4.15161989e-17] [ 0.00000000e+00 -1.00000000e+00 2.77582600e-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=11.39248273776646,0.40291243441998587,0.45749832165540766,82.39131945769758,0.5877623453387526,0.6106887328524955,0.19420632683370287,0.9196814777777123,0.5921895231064496,0.3916772844961725,0.5747101601743185,0.7208894343429906,0.9090066740521415,0.693386811361171 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993716103453279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3943,0.40292076,0.45746557,82.3905,0.41227768,0.61069606,0.80578814,0.91966842,0.59218917,0.60829847,0.57470432,0.72088745,0.090996144,0.6933806 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44720e-01 -8.64769e-08 -2.58338e+00] (Cartesian), [-8.35528754e-07 -8.73201165e-07 -5.00009853e-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=11.394273217715028,0.4029211508942617,0.45746229290789486,82.39052584635125,0.4122776654099485,0.38930308402084224,0.19421184254031953,0.08032172423688966,0.4078099791023966,0.3917015136477529,0.42528582316544106,0.27911169128852675,0.9090038372439512,0.30660954407355856 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.60627802e-08 1.00000020e+00 1.09979229e-08] [ 1.00000022e+00 1.60627800e-08 1.43464616e-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=11.394273217715028,0.4029211508942617,0.45746229290789486,82.39052584635125,0.4122776654099485,0.38930308402084224,0.19421184254031953,0.08032172423688966,0.4078099791023966,0.3917015136477529,0.42528582316544106,0.27911169128852675,0.9090038372439512,0.30660954407355856 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993616242323435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3961,0.40292732,0.45742842,82.3897,0.41231793,0.61070207,0.8057827,0.91966727,0.59218747,0.6082742,0.57471047,0.72088411,0.090999035,0.69338627 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44780e-01 3.13087e-07 -2.58357e+00] (Cartesian), [-1.14150370e-06 -1.00513634e-06 -5.00008047e-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=11.396070465407798,0.40292987497367255,0.45742618579477945,82.38972898342759,0.41231799931278923,0.38929686113723805,0.19421737294457123,0.08032468241128532,0.40781145748967673,0.3917258689790582,0.42528148239006813,0.2791148122607603,0.9090010336293142,0.30660567899080293 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.98288824e-07 9.99999333e-01 -8.87674747e-08] [ 1.00000048e+00 7.98288824e-07 7.76515461e-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=11.396070465407798,0.40292987497367255,0.45742618579477945,82.38972898342759,0.41231799931278923,0.38929686113723805,0.19421737294457123,0.08032468241128532,0.40781145748967673,0.3917258689790582,0.42528148239006813,0.2791148122607603,0.9090010336293142,0.30660567899080293 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993515939438344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3979,0.40293387,0.45739127,82.3889,0.4123583,0.61070809,0.80577725,0.91966611,0.59218577,0.60824982,0.57471669,0.72088075,0.091001905,0.69339191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44837e-01 -6.84657e-07 -2.58376e+00] (Cartesian), [-8.69968464e-07 -1.16812223e-06 -5.00006044e-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=11.397874540269006,0.40293860691134126,0.4573899994355719,82.38892882906933,0.41235815482563853,0.6107070659764511,0.8057771009022993,0.9196600632806822,0.592184752196451,0.6082496674516776,0.5747106432648985,0.7208797354516048,0.09100175600223233,0.693385866725599 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.83771304e-16 -2.35983927e-18] [ 0.00000000e+00 -1.00000000e+00 5.29014084e-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=11.397874540269006,0.40293860691134126,0.4573899994355719,82.38892882906933,0.41235815482563853,0.6107070659764511,0.8057771009022993,0.9196600632806822,0.592184752196451,0.6082496674516776,0.5747106432648985,0.7208797354516048,0.09100175600223233,0.693385866725599 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993415189990746 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3997,0.4029492,0.45735414,82.3881,0.4123988,0.61071412,0.8057718,0.91966493,0.59218407,0.60822532,0.57472298,0.72087737,0.091004755,0.69339751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44889e-01 -4.49587e-07 -2.58394e+00] (Cartesian), [-5.35344296e-07 -7.31094656e-07 -5.00001907e-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=11.39968550354338,0.40294734665290804,0.4573537332193233,82.38812535093808,0.412398705944481,0.3892852465617931,0.19422809914873357,0.08033315958243592,0.4078152941034352,0.39177458402349696,0.4252751174720033,0.27912199238721036,0.9089951471384458,0.3066005798895237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.34654619e-07 1.00000058e+00 7.99136476e-08] [ 9.99999526e-01 -7.34654619e-07 -7.32455341e-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=11.39968550354338,0.40294734665290804,0.4573537332193233,82.38812535093808,0.412398705944481,0.3892852465617931,0.19422809914873357,0.08033315958243592,0.4078152941034352,0.39177458402349696,0.4252751174720033,0.27912199238721036,0.9089951471384458,0.3066005798895237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399331398796372 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4015,0.40295575,0.45731702,82.3873,0.41243943,0.61072017,0.80576635,0.91966375,0.59218237,0.6082007,0.57472934,0.72087397,0.091007584,0.69340308 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20914e+01 4.00341e-08 -5.17016e+00] (Cartesian), [-1.00000158 -1.00000156 -0.99999836] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.401503426843721,0.40295609353071177,0.4573173860309675,82.38731854955438,0.5875605769022534,0.6107185993629702,0.1942336540407921,0.9196653848601779,0.5921808016919015,0.3917993063335329,0.5747309725124361,0.7208724019197246,0.9089924247513254,0.6934047165110822 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.61527211e-09 9.99999761e-01 -1.39576722e-08] [ 9.99999749e-01 -8.61527204e-09 -1.57538007e-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=11.401503426843721,0.40295609353071177,0.4573173860309675,82.38731854955438,0.5875605769022534,0.6107185993629702,0.1942336540407921,0.9196653848601779,0.5921808016919015,0.3917993063335329,0.5747309725124361,0.7208724019197246,0.9089924247513254,0.6934047165110822 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993212329784005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4033,0.4029623,0.45727991,82.3865,0.41248019,0.61072624,0.8057609,0.91966255,0.59218067,0.60817597,0.57473577,0.72087055,0.091010392,0.69340861 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20933e+01 -5.92941e-07 -5.17056e+00] (Cartesian), [-0.99999786 -0.99999812 -0.99999311] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.40332836798666,0.40296484826214557,0.457280956900663,82.38650837610392,0.5875196812160663,0.3892757707402026,0.8057607754727886,0.0803443352068296,0.4078213351660831,0.6081758393157983,0.42527111825862707,0.27913145660424554,0.09101026340352783,0.3065982753816272 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.70215220e-16 -1.99474369e-17] [ 0.00000000e+00 1.00000000e+00 -1.15787601e-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=11.40332836798666,0.40296484826214557,0.457280956900663,82.38650837610392,0.5875196812160663,0.3892757707402026,0.8057607754727886,0.0803443352068296,0.4078213351660831,0.6081758393157983,0.42527111825862707,0.27913145660424554,0.09101026340352783,0.3065982753816272 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003993110210035168 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4052,0.40297408,0.4572388,82.3857,0.41252108,0.61073232,0.80575545,0.91966134,0.59217897,0.60815111,0.57474228,0.72086711,0.091013179,0.69341411 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90133e-01 3.59520e-07 -5.16901e+00] (Cartesian), [-2.09460350e-06 -1.93815369e-06 -9.99986245e-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=11.40516038592386,0.4029736107737595,0.4572444458399736,82.38569478926851,0.5874789995843699,0.389265661853774,0.805755530993262,0.08035241033816698,0.4078190097369281,0.608151192798053,0.42527147879920957,0.27913087313126095,0.09101325758086766,0.30659964729497524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.59903481e-16 -2.80700863e-17] [ 0.00000000e+00 1.00000000e+00 -2.34233895e-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=11.40516038592386,0.4029736107737595,0.4572444458399736,82.38569478926851,0.5874789995843699,0.389265661853774,0.805755530993262,0.08035241033816698,0.4078190097369281,0.608151192798053,0.42527147879920957,0.27913087313126095,0.09101325758086766,0.30659964729497524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399300762310076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.407,0.40298063,0.45721048,82.3849,0.4125621,0.61073842,0.80575,0.91966013,0.59217727,0.60812614,0.57474886,0.72086365,0.091015945,0.69341957 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17521e+01 -3.13417e-07 -2.58674e+00] (Cartesian), [-0.99999789 -0.99999802 -0.50000566] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.40699955570227,0.4029823805905317,0.4572078513678341,82.38487778157925,0.4125620315632159,0.6107404661192919,0.8057499314773019,0.9196544612543129,0.5921793179509518,0.6081260713535721,0.5747431936441341,0.7208656918909762,0.09101587667542987,0.6934139025635768 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.50273442e-08 -1.00000026e+00 -1.22386298e-08] [-1.00000034e+00 -5.50273443e-08 -2.37115359e-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=11.40699955570227,0.4029823805905317,0.4572078513678341,82.38487778157925,0.4125620315632159,0.6107404661192919,0.8057499314773019,0.9196544612543129,0.5921793179509518,0.6081260713535721,0.5747431936441341,0.7208656918909762,0.09101587667542987,0.6934139025635768 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992904564281067 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4088,0.40299593,0.45717341,82.3841,0.41260325,0.61074454,0.80574455,0.91965889,0.59217557,0.60810104,0.57475551,0.72086016,0.091018689,0.69342499 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14088e+01 5.18751e-07 -1.98704e-03] (Cartesian), [-9.99996082e-01 -9.99995856e-01 -3.18068249e-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=11.408845940655123,0.4029911579666002,0.45717117274808655,82.38405731537897,0.5873968582476452,0.38925949313901276,0.8057446579606885,0.08034078752069673,0.40782845863239925,0.6081011546114203,0.4252441669995295,0.2791438682784142,0.09101880147691253,0.30657469311101027 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.05877118e-07 -9.99999489e-01 7.37462604e-08] [-1.00000051e+00 -7.05877118e-07 -7.34283913e-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=11.408845940655123,0.4029911579666002,0.45717117274808655,82.38405731537897,0.5873968582476452,0.38925949313901276,0.8057446579606885,0.08034078752069673,0.40782845863239925,0.6081011546114203,0.4252441669995295,0.2791438682784142,0.09101880147691253,0.30657469311101027 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039928010282683606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4107,0.40299894,0.45713234,82.3832,0.41264454,0.61075067,0.80573909,0.91965765,0.59217387,0.60807582,0.57476225,0.72085666,0.09102141,0.69343037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90483e-01 1.83688e-07 -5.17029e+00] (Cartesian), [-4.25162671e-07 -3.45272468e-07 -9.99993983e-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=11.41069960944719,0.4029999427763724,0.45713440911620457,82.38323336367341,0.5873554954559468,0.6107502855103155,0.19426095066621138,0.9196636686607438,0.5921734855426537,0.39192422006979666,0.5747682656730964,0.7208562710416044,0.908978629487012,0.6934363906457148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.27120834e-17 -1.71785731e-17] [ 0.00000000e+00 -1.00000000e+00 -1.42996247e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.41069960944719,0.4029999427763724,0.45713440911620457,82.38323336367341,0.5873554954559468,0.6107502855103155,0.19426095066621138,0.9196636686607438,0.5921734855426537,0.39192422006979666,0.5747682656730964,0.7208562710416044,0.908978629487012,0.6934363906457148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992697010303916 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4126,0.40301071,0.45710005,82.3824,0.41268597,0.61075682,0.80573363,0.9196564,0.59217217,0.60805047,0.57476906,0.72085313,0.09102411,0.69343572 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92287e-05 6.21973e-07 -2.47818e-05] (Cartesian), [-1.53011583e-06 -1.25965525e-06 -4.79215304e-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=11.412560627334065,0.4030087351504824,0.457097559835064,82.38240588919803,0.5873141642962929,0.38924178449634184,0.8057337673173224,0.08033881061196668,0.407826436238127,0.6080506076500884,0.4252261477019841,0.2791454770854669,0.09102424520768514,0.30655948693373225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.59185955e-17 5.94728914e-18] [0.00000000e+00 1.00000000e+00 1.03909033e-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=11.412560627334065,0.4030087351504824,0.457097559835064,82.38240588919803,0.5873141642962929,0.38924178449634184,0.8057337673173224,0.08033881061196668,0.407826436238127,0.6080506076500884,0.4252261477019841,0.2791454770854669,0.09102424520768514,0.30655948693373225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992592505111509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4144,0.40301724,0.45706301,82.3816,0.41272754,0.61076299,0.80572817,0.91965513,0.59217047,0.608025,0.57477595,0.72084958,0.091026787,0.69344103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14144e+01 -2.02366e-07 -2.05816e-03] (Cartesian), [-9.99997319e-01 -9.99997407e-01 -1.75855692e-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=11.41442906743862,0.4030175348703153,0.4570606238284842,82.38157486811463,0.587272420643917,0.3892396492703407,0.8057281297487187,0.08034311081679202,0.4078321702049672,0.6080249538381381,0.425222291494485,0.27915305925868705,0.091026743003044,0.30655721161991756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.91055470e-07 1.00000020e+00 4.20219952e-08] [ 9.99999495e-01 -4.91055470e-07 -6.03691017e-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=11.41442906743862,0.4030175348703153,0.4570606238284842,82.38157486811463,0.587272420643917,0.3892396492703407,0.8057281297487187,0.08034311081679202,0.4078321702049672,0.6080249538381381,0.425222291494485,0.27915305925868705,0.091026743003044,0.30655721161991756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992487507838647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4163,0.403029,0.45702198,82.3807,0.41276924,0.61076917,0.80572271,0.91965385,0.59216876,0.60799939,0.57478292,0.720846,0.091029441,0.6934463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.399 2.30055 -5.17259] (Cartesian), [-1.00000310e+00 3.06035802e-06 -9.99994932e-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=11.416304997841133,0.4030263419960771,0.4570236004153789,82.38074026961098,0.5872338423748045,0.610769150519429,0.19428036733550808,0.9196589194995592,0.5921687428664784,0.39200368701558896,0.5747879868434087,0.720845983411486,0.9089736404157754,0.6934513676749352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.54783681e-16 -1.57658437e-17] [ 0.00000000e+00 -1.00000000e+00 9.95758061e-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=11.416304997841133,0.4030263419960771,0.4570236004153789,82.38074026961098,0.5872338423748045,0.610769150519429,0.19428036733550808,0.9196589194995592,0.5921687428664784,0.39200368701558896,0.5747879868434087,0.720845983411486,0.9089736404157754,0.6934513676749352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992382013092277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4182,0.403032,0.45698972,82.3799,0.41281108,0.61077537,0.80571725,0.91965256,0.59216706,0.60797366,0.57478997,0.72084241,0.091032072,0.69345153 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.45496e-01 -4.58476e-07 -2.58604e+00] (Cartesian), [-2.22932021e-07 -4.22185752e-07 -5.00007226e-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=11.418188489765043,0.40303515642844207,0.45698648884425197,82.37990205823266,0.41281098448574083,0.6107750508112284,0.8057171541635033,0.919645334768318,0.5921667387719183,0.6079735617032609,0.5747827428893004,0.7208420865011944,0.09103197243616584,0.6934443047784933 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.19038369e-17 -2.53525805e-17] [ 0.00000000e+00 1.00000000e+00 7.30900384e-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=11.418188489765043,0.40303515642844207,0.45698648884425197,82.37990205823266,0.41281098448574083,0.6107750508112284,0.8057171541635033,0.919645334768318,0.5921667387719183,0.6079735617032609,0.5747827428893004,0.7208420865011944,0.09103197243616584,0.6934443047784933 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992276015663933 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4201,0.40304376,0.45694871,82.3791,0.41285307,0.61078159,0.80571179,0.91965126,0.59216536,0.6079478,0.5747971,0.72083879,0.09103468,0.69345672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.45557e-01 -1.10514e-07 -2.58622e+00] (Cartesian), [-5.85532642e-07 -6.33553037e-07 -5.00000780e-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=11.420079618660917,0.40304397805385556,0.45694928793890943,82.37906020974464,0.4128530475555321,0.38921779793691114,0.19428818375798973,0.0803479625074619,0.4078340321095608,0.3920521794983528,0.42520211995124746,0.2791606000701854,0.9089652964258613,0.3065424979005047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.86283999e-19 -2.56919560e-18] [ 0.00000000e+00 -1.00000000e+00 -1.03461143e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.420079618660917,0.40304397805385556,0.45694928793890943,82.37906020974464,0.4128530475555321,0.38921779793691114,0.19428818375798973,0.0803479625074619,0.4078340321095608,0.3920521794983528,0.42520211995124746,0.2791606000701854,0.9089652964258613,0.3065424979005047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992169510469114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.422,0.40305551,0.45690772,82.3782,0.4128952,0.61078783,0.80570633,0.91964994,0.59216366,0.6079218,0.57480431,0.72083515,0.091037263,0.69346187 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91233e-01 -6.22098e-07 -5.17280e+00] (Cartesian), [-1.37296715e-06 -1.64322947e-06 -9.99988226e-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=11.421978451362506,0.40305280682350525,0.45691199766068413,82.37821469536604,0.5871046620998075,0.6107863212235807,0.19429353485670933,0.9196617154101996,0.5921621470840119,0.3920780664455481,0.5748160876954169,0.7208336403744029,0.9089626018560872,0.693473646403225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.87814742e-07 1.00000030e+00 3.59242364e-08] [ 9.99999890e-01 -2.87814742e-07 -2.40939938e-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=11.421978451362506,0.40305280682350525,0.45691199766068413,82.37821469536604,0.5871046620998075,0.6107863212235807,0.19429353485670933,0.9196617154101996,0.5921621470840119,0.3920780664455481,0.5748160876954169,0.7208336403744029,0.9089626018560872,0.693473646403225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003992062491302095 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4239,0.4030585,0.4568755,82.3774,0.41293748,0.61079408,0.80570087,0.91964861,0.59216195,0.60789567,0.57481161,0.72083148,0.091039823,0.69346698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.45682e-01 -5.00794e-07 -2.58666e+00] (Cartesian), [-3.67895734e-07 -5.85418049e-07 -5.00002687e-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=11.423885068402408,0.40306164284724366,0.4568746161907796,82.3773654719068,0.4129373710796058,0.6107936073640736,0.8057007578976857,0.9196459256005534,0.592161475266145,0.6078955570733455,0.574808923381231,0.7208310063130188,0.09103971396249223,0.693464295121051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.79679066e-17 2.19981017e-17] [ 0.00000000e+00 1.00000000e+00 2.01498187e-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=11.423885068402408,0.40306164284724366,0.4568746161907796,82.3773654719068,0.4129373710796058,0.6107936073640736,0.8057007578976857,0.9196459256005534,0.592161475266145,0.6078955570733455,0.574808923381231,0.7208310063130188,0.09103971396249223,0.693464295121051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991954952096494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4258,0.40307024,0.45683453,82.3765,0.4129799,0.61080036,0.8056954,0.91964727,0.59216025,0.6078694,0.57481899,0.72082779,0.091042358,0.69347205 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91474e-01 1.63465e-08 -5.17368e+00] (Cartesian), [-4.12977838e-07 -4.05879002e-07 -9.99991140e-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=11.425799544073868,0.40307048576875754,0.45683714323830715,82.3765125115223,0.5870200995442083,0.6107999473112857,0.1943046008414116,0.9196561309322131,0.5921598391215315,0.3921306066752304,0.5748278518291194,0.7208273842832686,0.9089576460126009,0.6934809097724737 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.74400773e-16 -1.42680300e-18] [ 0.00000000e+00 -1.00000000e+00 1.44036986e-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=11.425799544073868,0.40307048576875754,0.45683714323830715,82.3765125115223,0.5870200995442083,0.6107999473112857,0.1943046008414116,0.9196561309322131,0.5921598391215315,0.3921306066752304,0.5748278518291194,0.7208273842832686,0.9089576460126009,0.6934809097724737 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991846887255396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4277,0.40308199,0.45680233,82.3757,0.41302248,0.61080665,0.80568994,0.91964592,0.59215855,0.60784299,0.57482646,0.72082408,0.091044868,0.69347708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14277e+01 3.18816e-07 -2.21596e-03] (Cartesian), [-9.99998038e-01 -9.99997899e-01 -2.12759574e-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=11.427721954598896,0.40307933581205513,0.4567995776094124,82.375655777054,0.5869775921173297,0.3891953836271054,0.8056900071207689,0.08035195566638009,0.40784348617652544,0.6078430593120181,0.4251714132255837,0.2791779509567871,0.09104493698041459,0.30652079652291 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.92320896e-17 -2.97817719e-17] [ 0.00000000e+00 -1.00000000e+00 1.26806421e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.427721954598896,0.40307933581205513,0.4567995776094124,82.375655777054,0.5869775921173297,0.3891953836271054,0.8056900071207689,0.08035195566638009,0.40784348617652544,0.6078430593120181,0.4251714132255837,0.2791779509567871,0.09104493698041459,0.30652079652291 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039917382954867625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4297,0.40309019,0.4567574,82.3748,0.4130652,0.61081296,0.80568447,0.91964455,0.59215684,0.60781645,0.57483401,0.72082034,0.091047351,0.69348206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91749e-01 6.80408e-07 -5.17455e+00] (Cartesian), [-2.45956156e-06 -2.16419161e-06 -9.99990283e-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=11.429652352565386,0.4030881914042146,0.45676192268571925,82.37479527248283,0.5869349469778607,0.38918473260203257,0.8056846196793184,0.08036516625252199,0.4078408465173031,0.6078165951979426,0.425175703581564,0.27917734431492414,0.0910474988599428,0.3065276611508878 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.27930860e-17 5.09149846e-18] [ 0.00000000e+00 1.00000000e+00 1.69319137e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.429652352565386,0.4030881914042146,0.45676192268571925,82.37479527248283,0.5869349469778607,0.38918473260203257,0.8056846196793184,0.08036516625252199,0.4078408465173031,0.6078165951979426,0.425175703581564,0.27917734431492414,0.0910474988599428,0.3065276611508878 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991629157988899 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4316,0.40309318,0.45672522,82.3739,0.41310808,0.61081928,0.80567901,0.91964317,0.59215514,0.60778976,0.57484166,0.72081658,0.091049811,0.693487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.45936e-01 -6.76976e-07 -2.58754e+00] (Cartesian), [-2.77025921e-07 -5.70849720e-07 -5.00003760e-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=11.431590873004453,0.4030970553004503,0.4567241686917623,82.37393087074399,0.4131079292067005,0.6108188595778214,0.8056788590515584,0.919639409804927,0.5921547141467587,0.6077896129974152,0.5748378952626618,0.7208161576906524,0.09104966411206541,0.6934832353766311 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.16648440e-17 -1.45693634e-17] [ 0.00000000e+00 1.00000000e+00 -1.51606510e-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=11.431590873004453,0.4030970553004503,0.4567241686917623,82.37393087074399,0.4131079292067005,0.6108188595778214,0.8056788590515584,0.919639409804927,0.5921547141467587,0.6077896129974152,0.5748378952626618,0.7208161576906524,0.09104966411206541,0.6934832353766311 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00399151947521485 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4335,0.40310491,0.4566843,82.3731,0.41315111,0.61082563,0.80567354,0.91964178,0.59215343,0.60776293,0.57484939,0.72081279,0.091052245,0.69349189 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17795e+01 4.26792e-07 -2.58997e+00] (Cartesian), [-0.99999801 -0.99999783 -0.49999088] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.43353757064142,0.40310592607398227,0.45668631886213534,82.37306259037545,0.4131511980243707,0.3891764502521391,0.19432655316004893,0.08036734127633816,0.4078486460569424,0.3922371635833368,0.4251597304490713,0.27918928617297034,0.9089478472798204,0.30651722543940974 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.96697386e-07 9.99999400e-01 -6.64879644e-08] [ 1.00000012e+00 4.96697386e-07 3.71033164e-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=11.43353757064142,0.40310592607398227,0.45668631886213534,82.37306259037545,0.4131511980243707,0.3891764502521391,0.19432655316004893,0.08036734127633816,0.4078486460569424,0.3922371635833368,0.4251597304490713,0.27918928617297034,0.9089478472798204,0.30651722543940974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991411953847882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4354,0.40311664,0.45665215,82.3723,0.41319313,0.61083137,0.8056664,0.91964112,0.5921514,0.60773767,0.57485798,0.72080931,0.091049902,0.69349515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17814e+01 3.77868e-07 -2.59024e+00] (Cartesian), [-0.99999261 -0.99999244 -0.49999235] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.435436587469084,0.4031172293020184,0.45665415129591785,82.37233832411206,0.41319320767159917,0.3891761089423882,0.19433368621892863,0.08036653076963018,0.4078560704196257,0.3922624073444709,0.4251496701534596,0.2791981618713455,0.9089501801745288,0.30651249827974114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.16325928e-10 -1.00000010e+00 -6.15577877e-09] [-1.00000010e+00 1.16325941e-10 -6.13151743e-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=11.435436587469084,0.4031172293020184,0.45665415129591785,82.37233832411206,0.41319320767159917,0.3891761089423882,0.19433368621892863,0.08036653076963018,0.4078560704196257,0.3922624073444709,0.4251496701534596,0.2791981618713455,0.9089501801745288,0.30651249827974114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991301264635285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4374,0.40312484,0.45661601,82.3715,0.41323646,0.61083776,0.80566094,0.91963969,0.59214971,0.60771055,0.57486589,0.72080547,0.091052338,0.69349997 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21296e+01 -2.25852e-07 -5.17873e+00] (Cartesian), [-0.99999666 -0.99999676 -0.99999833] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.437400187415136,0.40312608945360995,0.4566161099868271,82.37145336184157,0.5867634880105803,0.38916553469836,0.8056608910880565,0.08036198385970295,0.4078535834676378,0.6077105050427627,0.42513578309462274,0.27919782348610545,0.091052288618284,0.3065017020738805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.72126465e-17 9.84026367e-18] [ 0.00000000e+00 -1.00000000e+00 1.67791576e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.437400187415136,0.40312608945360995,0.4566161099868271,82.37145336184157,0.5867634880105803,0.38916553469836,0.8056608910880565,0.08036198385970295,0.4078535834676378,0.6077105050427627,0.42513578309462274,0.27919782348610545,0.091052288618284,0.3065017020738805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991189716709009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4394,0.40313303,0.45657989,82.3706,0.41327998,0.61084416,0.80565545,0.91963825,0.592148,0.60768328,0.5748739,0.72080161,0.091054648,0.69350472 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35140e-05 -2.05319e-07 -1.77545e-05] (Cartesian), [-9.29287483e-07 -1.01833185e-06 -3.42914098e-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=11.43937151910383,0.4031350133037422,0.45657797384475995,82.37058245309039,0.5867199725646095,0.3891548677918,0.8056554023809176,0.08035831827430773,0.4078510253975667,0.6076832313351849,0.42512267500456047,0.27919741860109126,0.09105460382607367,0.3064918485533663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.66964821e-17 1.10510348e-17] [ 0.00000000e+00 1.00000000e+00 -1.05806437e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.43937151910383,0.4031350133037422,0.45657797384475995,82.37058245309039,0.5867199725646095,0.3891548677918,0.8056554023809176,0.08035831827430773,0.4078510253975667,0.6076832313351849,0.42512267500456047,0.27919741860109126,0.09105460382607367,0.3064918485533663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991077956959114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4414,0.40314122,0.45653504,82.3697,0.41332363,0.61085059,0.80565,0.91963681,0.5921463,0.60765586,0.57488199,0.72079771,0.091057014,0.69350945 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46270e-01 1.89420e-07 -2.58863e+00] (Cartesian), [-2.16689894e-06 -2.08476580e-06 -4.99993826e-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=11.441352145592248,0.40314388725810973,0.45653972269785054,82.36968927851571,0.41332367558267524,0.3891472883044893,0.1943500424005163,0.08036936861769783,0.4078515736907946,0.39234417979023634,0.42512418038503275,0.27920016025291927,0.9089430267852373,0.3064967258920839 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.77948743e-17 -2.89511382e-17] [ 0.00000000e+00 -1.00000000e+00 -1.50733504e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.441352145592248,0.40314388725810973,0.45653972269785054,82.36968927851571,0.41332367558267524,0.3891472883044893,0.1943500424005163,0.08036936861769783,0.4078515736907946,0.39234417979023634,0.42512418038503275,0.27920016025291927,0.9089430267852373,0.3064967258920839 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990965255368046 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4433,0.40315294,0.45650293,82.3688,0.41336748,0.61085703,0.8056445,0.91963534,0.59214459,0.60762828,0.57489019,0.7207938,0.091059268,0.69351411 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14433e+01 -1.97189e-07 -2.39605e-03] (Cartesian), [-9.99996377e-01 -9.99996463e-01 -9.44947462e-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=11.443340562340326,0.40315282704311867,0.45650138553784686,82.36881084174641,0.5866324792901897,0.3891465523431037,0.8056444616492509,0.0803637143667395,0.4078589864784512,0.6076282377918578,0.42510886689447225,0.27920977795165536,0.09105922478290307,0.30648494915109903 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.00920158e-07 -9.99999352e-01 6.36107557e-08] [-9.99999929e-01 -4.00920158e-07 -2.00149505e-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=11.443340562340326,0.40315282704311867,0.45650138553784686,82.36881084174641,0.5866324792901897,0.3891465523431037,0.8056444616492509,0.0803637143667395,0.4078589864784512,0.6076282377918578,0.42510886689447225,0.27920977795165536,0.09105922478290307,0.30648494915109903 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990852331644506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4453,0.40316112,0.45646685,82.3679,0.41341146,0.6108635,0.80563906,0.91963387,0.59214289,0.60760056,0.57489848,0.72078985,0.091061581,0.69351874 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17917e+01 3.85090e-07 -2.59157e+00] (Cartesian), [-0.99999794 -0.99999777 -0.50000655] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.445338503883873,0.40316171269470213,0.4564629309668418,82.36790904275949,0.413411541240447,0.38913864694829514,0.19436102701765479,0.08035958643620944,0.40785924783820593,0.3923995253151996,0.4250949727327047,0.2792122880030119,0.9089385021281187,0.30647471248743674 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.14286388e-07 1.00000022e+00 2.63540409e-08] [ 9.99999912e-01 -2.14286388e-07 -1.83439746e-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=11.445338503883873,0.40316171269470213,0.4564629309668418,82.36790904275949,0.413411541240447,0.38913864694829514,0.19436102701765479,0.08035958643620944,0.40785924783820593,0.3923995253151996,0.4250949727327047,0.2792122880030119,0.9089385021281187,0.30647471248743674 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990751508889451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4474,0.40316578,0.45642679,82.3665,0.41345455,0.61087027,0.80563487,0.91963228,0.59214133,0.6075728,0.57490777,0.7207858,0.091068019,0.69352517 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46480e-01 2.51098e-07 -2.58938e+00] (Cartesian), [-1.59257123e-06 -1.48375816e-06 -5.00002702e-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=11.447363977104152,0.40316861373060336,0.4564267583316372,82.36652851954733,0.4134546067576773,0.3891281938668385,0.19436518095542,0.08036501942380836,0.4078571354944558,0.39242725146148083,0.42508952389134214,0.279212664811062,0.9089320357688969,0.30647213125388184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.60016585e-08 -1.00000053e+00 -3.14015272e-08] [-1.00000056e+00 -1.60016585e-08 -3.47396341e-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=11.447363977104152,0.40316861373060336,0.4564267583316372,82.36652851954733,0.4134546067576773,0.3891281938668385,0.19436518095542,0.08036501942380836,0.4078571354944558,0.39242725146148083,0.42508952389134214,0.279212664811062,0.9089320357688969,0.30647213125388184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990637367976774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4494,0.40317397,0.45639073,82.3656,0.41349889,0.61087678,0.80562942,0.91963076,0.59213963,0.60754475,0.57491626,0.72078179,0.091070305,0.69352972 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46541e-01 -4.93929e-07 -2.58964e+00] (Cartesian), [-5.80752291e-07 -7.94753519e-07 -5.00008139e-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=11.449379706471733,0.4031775089606989,0.4563880936089712,82.36561648197193,0.41349878073783985,0.6108760936528252,0.8056293148374144,0.9196226232362723,0.5921389397694308,0.6075446434302927,0.5749081234707596,0.7207811043264558,0.09107019840407096,0.6935215783033353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.77265703e-07 -9.99999979e-01 2.41249769e-08] [-1.00000052e+00 -3.77265703e-07 -5.45786379e-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=11.449379706471733,0.4031775089606989,0.4563880936089712,82.36561648197193,0.41349878073783985,0.6108760936528252,0.8056293148374144,0.9196226232362723,0.5921389397694308,0.6075446434302927,0.5749081234707596,0.7207811043264558,0.09107019840407096,0.6935215783033353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990522305152716 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4514,0.40319088,0.45634595,82.3647,0.41354341,0.61088331,0.80562393,0.91962924,0.59213792,0.60751654,0.57492485,0.72077777,0.091072455,0.69353419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.41888 2.30855 -5.18087] (Cartesian), [-1.00000517e+00 5.43890449e-06 -9.99987480e-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=11.451403580035878,0.4031864732348132,0.45634933154061247,82.36472082653017,0.5864618974778606,0.6108834440101156,0.19438137251661738,0.9196417570502693,0.5921380566471628,0.39248876873690597,0.5749373692441269,0.7207779072100298,0.9089328487024416,0.6935467083428324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.67421408e-07 -9.99999548e-01 6.17915250e-08] [-1.00000037e+00 -5.67421408e-07 -5.65846028e-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=11.451403580035878,0.4031864732348132,0.45634933154061247,82.36472082653017,0.5864618974778606,0.6108834440101156,0.19438137251661738,0.9196417570502693,0.5921380566471628,0.39248876873690597,0.5749373692441269,0.7207779072100298,0.9089328487024416,0.6935467083428324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990406803348243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4534,0.40319905,0.45630992,82.3638,0.41358809,0.61088986,0.80561846,0.9196277,0.59213622,0.60748816,0.57493354,0.72077372,0.091074622,0.69353862 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21467e+01 4.52099e-07 -5.18267e+00] (Cartesian), [-0.99999525 -0.99999505 -0.99999368] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.453436921694328,0.4031954141821388,0.4563104566068179,82.36381091074014,0.5864120121727241,0.38911499138948136,0.8056185610491124,0.0803786208057935,0.40786863085566827,0.6074882605443261,0.4250727806545096,0.2792311330005708,0.09107471974674654,0.30646769747728797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.84422856e-07 -1.00000052e+00 -4.24953022e-08] [-1.00000025e+00 1.84422856e-07 -4.01974574e-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=11.453436921694328,0.4031954141821388,0.4563104566068179,82.36381091074014,0.5864120121727241,0.38911499138948136,0.8056185610491124,0.0803786208057935,0.40786863085566827,0.6074882605443261,0.4250727806545096,0.2792311330005708,0.09107471974674654,0.30646769747728797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990290676200156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4555,0.4032037,0.45626991,82.3629,0.41363294,0.61089643,0.805613,0.91962615,0.59213452,0.60745963,0.57494233,0.72076964,0.091076758,0.69354301 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46738e-01 3.19739e-08 -2.59029e+00] (Cartesian), [-8.93000318e-07 -8.79155504e-07 -4.99997832e-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=11.455479420068741,0.4032043618603356,0.45627147338539126,82.3628968640752,0.41363294647699056,0.3891026819296184,0.19438701160937666,0.08037602154427015,0.4078645942272141,0.3925403816693964,0.425059834845662,0.27922947815766963,0.9089232489371863,0.30645916207531254 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.88398887e-17 -7.06363934e-18] [ 0.00000000e+00 1.00000000e+00 1.12734360e-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=11.455479420068741,0.4032043618603356,0.45627147338539126,82.3628968640752,0.41363294647699056,0.3891026819296184,0.19438701160937666,0.08037602154427015,0.4078645942272141,0.3925403816693964,0.425059834845662,0.27922947815766963,0.9089232489371863,0.30645916207531254 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990173916752383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4575,0.40321187,0.45623391,82.362,0.41367797,0.61090303,0.80560753,0.91962458,0.59213282,0.60743092,0.57495123,0.72076552,0.091078865,0.69354734 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14575e+01 -4.79488e-07 -2.62700e-03] (Cartesian), [-9.99997173e-01 -9.99997381e-01 -4.56539618e-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=11.457531182917018,0.40321331593203474,0.456232380130067,82.36197841727311,0.5863219260974702,0.3890996970763605,0.8056074242128826,0.08037496554056256,0.40786990336941065,0.6074308167277078,0.425048311839491,0.27923719880306086,0.09107876108705723,0.30645220515410765 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.63073927e-07 -9.99999607e-01 3.97776517e-08] [-9.99999986e-01 -2.63073927e-07 -1.51096469e-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=11.457531182917018,0.40321331593203474,0.456232380130067,82.36197841727311,0.5863219260974702,0.3890996970763605,0.8056074242128826,0.08037496554056256,0.40786990336941065,0.6074308167277078,0.425048311839491,0.27923719880306086,0.09107876108705723,0.30645220515410765 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003990056521047402 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4596,0.40322524,0.45619393,82.3611,0.41372318,0.61090964,0.80560206,0.91962299,0.59213112,0.60740205,0.57496024,0.72076138,0.091080942,0.69355162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46869e-01 6.02414e-07 -2.59079e+00] (Cartesian), [-2.61218924e-07 -4.76698798e-10 -5.00002508e-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=11.459592312082735,0.4032222756943374,0.4561931760500952,82.36105556387524,0.4137233102354613,0.6109095108567464,0.8056021920731433,0.9196204861229904,0.5921309893014148,0.6074021767266891,0.5749577288145373,0.7207612524646727,0.09108107207210787,0.6935491110265157 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.82684265e-17 -2.21946032e-17] [ 0.00000000e+00 1.00000000e+00 1.32905878e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.459592312082735,0.4032222756943374,0.4561931760500952,82.36105556387524,0.4137233102354613,0.6109095108567464,0.8056021920731433,0.9196204861229904,0.5921309893014148,0.6074021767266891,0.5749577288145373,0.7207612524646727,0.09108107207210787,0.6935491110265157 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989933415352137 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4619,0.40322285,0.45613729,82.3593,0.41377509,0.61091903,0.80559997,0.91962069,0.59212991,0.60736735,0.57496765,0.72075681,0.091094594,0.69356465 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18088e+01 7.02447e-07 -2.59372e+00] (Cartesian), [-0.99999291 -0.99999261 -0.50000635] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.461926012890029,0.4032258300656316,0.45613438772037496,82.35933793772772,0.41377524537459553,0.3890882156323192,0.19440018152859537,0.08037295841780301,0.4078773294739353,0.3926328047949994,0.4250260032038333,0.27925042781247966,0.9089055575235484,0.3064290028160095 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.49063260e-17 1.91417318e-17] [0.00000000e+00 1.00000000e+00 3.21391747e-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=11.461926012890029,0.4032258300656316,0.45613438772037496,82.35933793772772,0.41377524537459553,0.3890882156323192,0.19440018152859537,0.08037295841780301,0.4078773294739353,0.3926328047949994,0.4250260032038333,0.27925042781247966,0.9089055575235484,0.3064290028160095 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989814789446291 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.464,0.40323622,0.45609735,82.3584,0.41382066,0.6109257,0.80559452,0.91961906,0.59212822,0.60733812,0.57497687,0.72075261,0.091096636,0.69356883 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18110e+01 1.97554e-07 -2.59399e+00] (Cartesian), [-0.99999718 -0.99999709 -0.50000655] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.464006559748547,0.4032347866056817,0.4560949530142772,82.35840346845771,0.41382070743216937,0.6109285594684406,0.8055945604907989,0.919612510761455,0.5921310818618433,0.6073381583061461,0.5749703147309191,0.7207554762492165,0.09109667845905976,0.693562277050239 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.21781251e-08 1.00000048e+00 2.59805987e-08] [ 1.00000056e+00 5.21781252e-08 3.68685766e-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=11.464006559748547,0.4032347866056817,0.4560949530142772,82.35840346845771,0.41382070743216937,0.6109285594684406,0.8055945604907989,0.919612510761455,0.5921310818618433,0.6073381583061461,0.5749703147309191,0.7207554762492165,0.09109667845905976,0.693562277050239 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989695448966939 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4661,0.40324086,0.45605742,82.3575,0.41386642,0.61093238,0.80558906,0.91961743,0.59212652,0.60730871,0.57498621,0.72074838,0.091098629,0.69357295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.08014 2.3118 -2.59286] (Cartesian), [-9.99996306e-01 -3.19947480e-06 -5.00004509e-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=11.466096736440768,0.4032437524389873,0.45605540410389256,82.3574659564018,0.41386297176771836,0.6109326274523688,0.805585615711319,0.9196129204023094,0.5921267699375061,0.6073052657734197,0.5749816973127193,0.7207486274681907,0.09109518200969868,0.6935684432394369 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.39371915e-07 -1.00000005e+00 1.12932034e-08] [-1.00000040e+00 -2.39371915e-07 -3.86578387e-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=11.466096736440768,0.4032437524389873,0.45605540410389256,82.3574659564018,0.41386297176771836,0.6109326274523688,0.805585615711319,0.9196129204023094,0.5921267699375061,0.6073052657734197,0.5749816973127193,0.7207486274681907,0.09109518200969868,0.6935684432394369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989575438017178 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4682,0.40325422,0.45601751,82.3565,0.41391236,0.61093909,0.80558361,0.91961578,0.59212483,0.60727913,0.57499566,0.72074412,0.09110059,0.69357702 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47165e-01 2.81771e-07 -2.59171e+00] (Cartesian), [-1.61174098e-07 -3.93161535e-08 -5.00003654e-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=11.468196696839835,0.40325272360977116,0.4560157396289402,82.35652385524915,0.4139124217975002,0.6109389871642033,0.805583669712804,0.9196121245512359,0.5921247278868753,0.6072791916674694,0.5749920036665388,0.720744016665922,0.09110065054491347,0.6935733646953854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.13474931e-07 -9.99999635e-01 4.71888309e-08] [-1.00000023e+00 -4.13474931e-07 -3.90957672e-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=11.468196696839835,0.40325272360977116,0.4560157396289402,82.35652385524915,0.4139124217975002,0.6109389871642033,0.805583669712804,0.9196121245512359,0.5921247278868753,0.6072791916674694,0.5749920036665388,0.720744016665922,0.09110065054491347,0.6935733646953854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989454757912608 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4703,0.40325885,0.45597761,82.3556,0.4139585,0.61094582,0.80557816,0.91961411,0.59212313,0.60724937,0.57500522,0.72073982,0.091102519,0.69358103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18175e+01 -5.89337e-07 -2.59479e+00] (Cartesian), [-0.99999638 -0.99999664 -0.50000336] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.47030655218268,0.4032616998159517,0.45597595827277015,82.35557705586078,0.4139583679758675,0.6109493062982014,0.8055780294196014,0.9196107518245442,0.5921266229378208,0.6072492398859872,0.5750018635941803,0.7207433108445158,0.09110239129811945,0.6935776705463532 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.24762857e-07 -1.00000067e+00 -6.62471675e-08] [-1.00000006e+00 4.24762857e-07 2.23956416e-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=11.47030655218268,0.4032616998159517,0.45597595827277015,82.35557705586078,0.4139583679758675,0.6109493062982014,0.8055780294196014,0.9196107518245442,0.5921266229378208,0.6072492398859872,0.5750018635941803,0.7207433108445158,0.09110239129811945,0.6935776705463532 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039893333759883015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4724,0.4032722,0.45593773,82.3546,0.41400482,0.61095257,0.80557271,0.91961243,0.59212144,0.60721942,0.57501491,0.7207355,0.091104414,0.69358498 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14724e+01 7.01338e-08 -2.87539e-03] (Cartesian), [-9.99997613e-01 -9.99997582e-01 -2.16719747e-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=11.472426413215857,0.40327068232737673,0.45593605710533824,82.35462564675477,0.5859951938545825,0.38904983090486134,0.8055727211554087,0.08038540500493796,0.4078809604801126,0.6072194349574849,0.42498292721165787,0.2792669067284823,0.09110442958943117,0.3064128478119337 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.78489497e-07 1.00000027e+00 3.32841850e-08] [ 9.99999869e-01 -2.78489497e-07 -2.48349059e-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=11.472426413215857,0.40327068232737673,0.45593605710533824,82.35462564675477,0.5859951938545825,0.38904983090486134,0.8055727211554087,0.08038540500493796,0.4078809604801126,0.6072194349574849,0.42498292721165787,0.2792669067284823,0.09110442958943117,0.3064128478119337 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989211302323954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4746,0.40328203,0.45589389,82.3537,0.41405134,0.61095935,0.80556726,0.91961073,0.59211975,0.60718929,0.57502471,0.72073114,0.091106277,0.69358888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47391e-01 -6.80889e-07 -2.59243e+00] (Cartesian), [-1.46301003e-06 -1.75729229e-06 -4.99999456e-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=11.47455639728172,0.40327967004165866,0.4558960353833802,82.35366952461848,0.41405119667115153,0.3890390410204383,0.19443259583405587,0.08038981668528455,0.4078786394310461,0.3928105672391014,0.4249758387562117,0.2792672532707685,0.9088935756647631,0.30641166100670936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.13349011e-17 6.58534957e-18] [0.00000000e+00 1.00000000e+00 7.86689607e-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=11.47455639728172,0.40327967004165866,0.4558960353833802,82.35366952461848,0.41405119667115153,0.3890390410204383,0.19443259583405587,0.08038981668528455,0.4078786394310461,0.3928105672391014,0.4249758387562117,0.2792672532707685,0.9088935756647631,0.30641166100670936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003989088509890711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4767,0.40328666,0.45585403,82.3527,0.41409806,0.61096615,0.80556181,0.91960901,0.59211806,0.60715896,0.57503462,0.72072674,0.091108106,0.69359272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94889e-01 3.47179e-07 -5.18534e+00] (Cartesian), [-4.38435496e-07 -2.88415023e-07 -9.99994961e-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=11.476696621844717,0.403288663411927,0.45585589088258716,82.352708686802,0.5859020115743128,0.6109657869974583,0.1944382654399229,0.9196140483516853,0.592117697093971,0.39284111308690467,0.5750396637837609,0.7207263811944675,0.908891969074866,0.6935977613415367 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.36070503e-16 2.90752952e-17] [ 0.00000000e+00 -1.00000000e+00 8.25861349e-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=11.476696621844717,0.403288663411927,0.45585589088258716,82.352708686802,0.5859020115743128,0.6109657869974583,0.1944382654399229,0.9196140483516853,0.592117697093971,0.39284111308690467,0.5750396637837609,0.7207263811944675,0.908891969074866,0.6935977613415367 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988965002163445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4788,0.4033,0.4558142,82.3517,0.41414498,0.61097298,0.80555636,0.91960727,0.59211637,0.60712845,0.57504467,0.72072232,0.091109901,0.6935965 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18263e+01 -1.62512e-07 -2.59585e+00] (Cartesian), [-0.99999493 -0.999995 -0.4999931 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.478847199229953,0.40329766211242735,0.45581562275753945,82.35174301387235,0.41414494927145207,0.3890320613317957,0.19444360071622435,0.08039962589342231,0.40788866564545967,0.39287151894128314,0.42496223440411907,0.2792827185690365,0.9088900640682394,0.30641039674718207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.56976490e-16 3.74917154e-17] [ 0.00000000e+00 -1.00000000e+00 6.91093736e-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=11.478847199229953,0.40329766211242735,0.45581562275753945,82.35174301387235,0.41414494927145207,0.3890320613317957,0.19444360071622435,0.08039962589342231,0.40788866564545967,0.39287151894128314,0.42496223440411907,0.2792827185690365,0.9088900640682394,0.30641039674718207 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988840763642619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.481,0.40330982,0.45577911,82.3508,0.41419211,0.61097983,0.80555092,0.91960552,0.59211469,0.60709773,0.57505483,0.72071786,0.091111662,0.69360022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18286e+01 5.30999e-07 -2.59621e+00] (Cartesian), [-1.00000001 -0.99999978 -0.50000798] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.481008253332487,0.40330666584982916,0.4557752289562544,82.35077246969058,0.41419222328181304,0.6109799352134968,0.8055510356358856,0.919597535822493,0.5921147932333879,0.607097849429822,0.5750468445460788,0.7207179677206779,0.09111177620196688,0.693592239407129 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.13577174e-07 -1.00000016e+00 2.95345347e-09] [-1.00000047e+00 -2.13577174e-07 -4.16243114e-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=11.481008253332487,0.40330666584982916,0.4557752289562544,82.35077246969058,0.41419222328181304,0.6109799352134968,0.8055510356358856,0.919597535822493,0.5921147932333879,0.607097849429822,0.5750468445460788,0.7207179677206779,0.09111177620196688,0.693592239407129 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988715788136359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4832,0.40331092,0.45573534,82.3498,0.41423944,0.6109867,0.80554548,0.91960375,0.592113,0.60706683,0.57506512,0.72071337,0.091113388,0.69360388 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47672e-01 -7.39339e-07 -2.59346e+00] (Cartesian), [-6.68057155e-07 -9.87333204e-07 -5.00003270e-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=11.483179903952493,0.40331567487699466,0.455734708292829,82.34979692842342,0.41423927977805686,0.6109858760798665,0.8055453202716854,0.9196004785775296,0.5921121727609198,0.6070666659515231,0.5750618475866334,0.7207125386832307,0.09111322825404347,0.6936006145704898 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.94812332e-07 -9.99999816e-01 2.90631841e-08] [-1.00000024e+00 -2.94812332e-07 -3.24719039e-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=11.483179903952493,0.40331567487699466,0.455734708292829,82.34979692842342,0.41423927977805686,0.6109858760798665,0.8055453202716854,0.9196004785775296,0.5921121727609198,0.6070666659515231,0.5750618475866334,0.7207125386832307,0.09111322825404347,0.6936006145704898 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398859006646737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4854,0.40332074,0.45569157,82.3488,0.41428698,0.61099361,0.80554004,0.91960196,0.59211132,0.60703572,0.57507553,0.72070884,0.09111508,0.69360748 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47751e-01 4.65117e-07 -2.59369e+00] (Cartesian), [-1.77742882e-06 -1.57661542e-06 -4.99998168e-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=11.485362279885466,0.4033246888188836,0.4556940590691997,82.34881634097705,0.4142870797742335,0.38900471727745534,0.19446005892058107,0.08039987461067488,0.4078870057994495,0.3929643849645331,0.42492630005573995,0.27928948493424444,0.9088850208026423,0.30639434878651617 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.01298055e-17 1.24071711e-17] [ 0.00000000e+00 -1.00000000e+00 -1.94673830e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.485362279885466,0.4033246888188836,0.4556940590691997,82.34881634097705,0.4142870797742335,0.38900471727745534,0.19446005892058107,0.08039987461067488,0.4078870057994495,0.3929643849645331,0.42492630005573995,0.27928948493424444,0.9088850208026423,0.30639434878651617 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988463585945202 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4876,0.40333055,0.45564783,82.3478,0.41433473,0.61100053,0.80553461,0.91960015,0.59210964,0.6070044,0.57508607,0.72070427,0.091116736,0.69361102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47825e-01 3.31391e-07 -2.59391e+00] (Cartesian), [-2.26342464e-06 -2.12037770e-06 -4.99990833e-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=11.487555518180441,0.40333370713790356,0.45565327899833896,82.34783065045036,0.4143348026555157,0.3889972742250707,0.1944654658511457,0.08040902001204109,0.4078881724015033,0.39299567014044784,0.4249230923042997,0.27929353360136555,0.9088833350265093,0.3063981473209665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.42955105e-16 -2.24829837e-17] [ 0.00000000e+00 -1.00000000e+00 2.12107611e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.487555518180441,0.40333370713790356,0.45565327899833896,82.34783065045036,0.4143348026555157,0.3889972742250707,0.1944654658511457,0.08040902001204109,0.4078881724015033,0.39299567014044784,0.4249230923042997,0.27929353360136555,0.9088833350265093,0.3063981473209665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988336340354685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4898,0.40334035,0.4556128,82.3468,0.4143827,0.61100749,0.80552917,0.91959832,0.59210796,0.60697288,0.57509675,0.72069968,0.091118357,0.69361449 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96917e-05 -1.48701e-07 -1.33181e-05] (Cartesian), [-1.52638043e-06 -1.59055437e-06 -2.56595068e-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=11.489759745399184,0.4033427295506166,0.4556123669278893,82.34683982810944,0.5856172702500253,0.38899095317400456,0.8055291409176286,0.08039911584991177,0.4078904855494436,0.6069728485397194,0.42490068541609594,0.2792987661849091,0.09111832529176796,0.3063829407294083 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.28991006e-07 1.00000026e+00 4.78002567e-08] [ 9.99999497e-01 -5.28991006e-07 -6.26247810e-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=11.489759745399184,0.4033427295506166,0.4556123669278893,82.34683982810944,0.5856172702500253,0.38899095317400456,0.8055291409176286,0.08039911584991177,0.4078904855494436,0.6069728485397194,0.42490068541609594,0.2792987661849091,0.09111832529176796,0.3063829407294083 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398820832375664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.492,0.40335016,0.45556909,82.3458,0.41443088,0.61101447,0.80552374,0.91959647,0.59210628,0.60694115,0.57510755,0.72069504,0.091119942,0.6936179 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.47966e-01 9.77071e-08 -2.59446e+00] (Cartesian), [-1.30200798e-06 -1.25985022e-06 -4.99996428e-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=11.491975080677824,0.4033517568234436,0.45557132168652864,82.34584376181692,0.41443090347291733,0.38898424995135916,0.19447627737962428,0.08040710210884172,0.40789244097179034,0.3930588711034679,0.42489601757506157,0.2793036791801857,0.9088800788523483,0.3063856689842577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.45547345e-07 9.99999889e-01 -3.98309314e-08] [ 1.00000067e+00 5.45547345e-07 7.40539441e-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=11.491975080677824,0.4033517568234436,0.45557132168652864,82.34584376181692,0.41443090347291733,0.38898424995135916,0.19447627737962428,0.08040710210884172,0.40789244097179034,0.3930588711034679,0.42489601757506157,0.2793036791801857,0.9088800788523483,0.3063856689842577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003988079512362289 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4942,0.40335996,0.4555341,82.3448,0.41447929,0.61102148,0.80551832,0.9195946,0.5921046,0.60690921,0.57511849,0.72069037,0.091121491,0.69362125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18422e+01 -1.87243e-07 -2.59796e+00] (Cartesian), [-0.99999676 -0.99999684 -0.50001063] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.494201673115269,0.40336078843383477,0.4555301402396208,82.3448424250579,0.4144792467621452,0.6110246784780462,0.8055182769170172,0.919583969603325,0.5921078034806373,0.6069091657476546,0.5751078629792643,0.7206935690179397,0.09112145045277864,0.6936106159139832 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.32027710e-17 4.45581612e-19] [ 0.00000000e+00 -1.00000000e+00 5.32138413e-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=11.494201673115269,0.40336078843383477,0.4555301402396208,82.3448424250579,0.4144792467621452,0.6110246784780462,0.8055182769170172,0.919583969603325,0.5921078034806373,0.6069091657476546,0.5751078629792643,0.7206935690179397,0.09112145045277864,0.6936106159139832 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003987949917311989 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4964,0.40336975,0.45549041,82.3438,0.41452791,0.61102851,0.8055129,0.91959271,0.59210293,0.60687705,0.57512957,0.72068566,0.091122999,0.69362452 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14964e+01 -2.98625e-07 -3.20389e-03] (Cartesian), [-9.99996420e-01 -9.99996548e-01 -1.73946440e-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=11.496439654737008,0.40336982435492097,0.45548882092151755,82.34383580216968,0.5854720223035652,0.3889750033985919,0.8055128323217906,0.08040554591303772,0.4079005857822746,0.6068769834133032,0.42486868989299387,0.27931785791486363,0.09112293448857815,0.3063737361292733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.83426255e-17 1.13766483e-17] [ 0.00000000e+00 1.00000000e+00 -4.56514564e-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=11.496439654737008,0.40336982435492097,0.45548882092151755,82.34383580216968,0.5854720223035652,0.3889750033985919,0.8055128323217906,0.08040554591303772,0.4079005857822746,0.6068769834133032,0.42486868989299387,0.27931785791486363,0.09112293448857815,0.3063737361292733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003987784728858398 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4987,0.40341082,0.4554254,82.3411,0.41460824,0.61104127,0.80549607,0.9195854,0.59210121,0.60683211,0.57512928,0.72067914,0.091166858,0.69366335 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14987e+01 1.56751e-07 -3.37534e-03] (Cartesian), [-9.99995767e-01 -9.99995699e-01 -3.25934627e-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=11.498747287499752,0.40340837883749575,0.4554215563108882,82.34107436337602,0.5853917928204702,0.3889629962717043,0.8054961052422397,0.08041133679476209,0.4079030575998237,0.6068321421982388,0.4248674638138541,0.27932512422054967,0.09116689197444088,0.30633339152714356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.21936252e-17 -2.04521654e-18] [ 0.00000000e+00 1.00000000e+00 3.57487062e-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=11.498747287499752,0.40340837883749575,0.4554215563108882,82.34107436337602,0.5853917928204702,0.3889629962717043,0.8054961052422397,0.08041133679476209,0.4079030575998237,0.6068321421982388,0.4248674638138541,0.27932512422054967,0.09116689197444088,0.30633339152714356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039876535650925455 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.501,0.40341709,0.45537779,82.3401,0.41465734,0.61104836,0.80549063,0.91958347,0.59209954,0.60679951,0.57514062,0.72067437,0.09116827,0.69366649 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21976e+01 1.30325e-07 -5.19414e+00] (Cartesian), [-1.0000026 -1.00000254 -0.99999034] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.50100717535753,0.40341752327998365,0.455380024874489,82.34006161101873,0.585342690111733,0.6110457953204131,0.19450939860290561,0.919593127128219,0.5920969688300111,0.3932005155930429,0.5751502802237272,0.720671800706604,0.9088317584582887,0.6936761492755068 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.00418177e-17 3.85829189e-18] [0.00000000e+00 1.00000000e+00 1.05010199e-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=11.50100717535753,0.40341752327998365,0.455380024874489,82.34006161101873,0.585342690111733,0.6110457953204131,0.19450939860290561,0.919593127128219,0.5920969688300111,0.3932005155930429,0.5751502802237272,0.720671800706604,0.9088317584582887,0.6936761492755068 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003987436308675547 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5035,0.4034772,0.45527883,82.338,0.41476251,0.61106469,0.80546475,0.91957884,0.59209623,0.60674084,0.57513659,0.72066978,0.091195251,0.69370907 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48386e-01 -8.04530e-07 -2.59537e+00] (Cartesian), [-1.33635231e-06 -1.68303152e-06 -4.99998810e-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=11.503458991939851,0.4034744020314608,0.4552808142348014,82.33795008095953,0.4147623396774449,0.3889338014229602,0.1945350737970648,0.08042234864017805,0.4079022635567473,0.39325898658441727,0.42486459598928605,0.2793287122983732,0.9088045756482015,0.3062921174454456 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.73219766e-17 -1.04939602e-17] [ 0.00000000e+00 1.00000000e+00 -1.12370597e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.503458991939851,0.4034744020314608,0.4552808142348014,82.33795008095953,0.4147623396774449,0.3889338014229602,0.1945350737970648,0.08042234864017805,0.4079022635567473,0.39325898658441727,0.42486459598928605,0.2793287122983732,0.9088045756482015,0.3062921174454456 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003987303608239005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5057,0.40348697,0.45524392,82.3369,0.414812,0.61107183,0.80545936,0.91957685,0.59209457,0.60670779,0.57514827,0.72066492,0.091196626,0.69371204 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15057e+01 3.51207e-07 -3.49975e-03] (Cartesian), [-9.99995994e-01 -9.99995843e-01 -6.14054888e-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=11.505743203271253,0.40348349235772424,0.45523907436094824,82.33691602739108,0.5851880760166719,0.3889322489616669,0.8054594346408597,0.08041701060757389,0.40790950978699914,0.6067078645139191,0.4248455913229483,0.27933916519766133,0.09119670121153405,0.3062818230196429 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.41942321e-07 -1.00000024e+00 -5.70733084e-09] [-1.00000044e+00 -1.41942321e-07 -3.53482868e-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=11.505743203271253,0.40348349235772424,0.45523907436094824,82.33691602739108,0.5851880760166719,0.3889322489616669,0.8054594346408597,0.08041701060757389,0.40790950978699914,0.6067078645139191,0.4248455913229483,0.27933916519766133,0.09119670121153405,0.3062818230196429 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039871699972367355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.508,0.40349322,0.45519639,82.3359,0.41486174,0.61107902,0.80545396,0.91957481,0.59209292,0.60667449,0.57516009,0.72066001,0.091198035,0.69371495 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18565e+01 1.00506e-07 -2.59939e+00] (Cartesian), [-0.99999496 -0.99999492 -0.4999933 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.508040021980827,0.403492566906593,0.4551971766753197,82.33586685644623,0.41486176508543526,0.38892604297067646,0.19454605761769617,0.08043188955715586,0.4079121444546565,0.3933255316911278,0.42484660796471796,0.2793450548891545,0.9088019869928947,0.30629175279648724 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.36321142e-08 1.00000001e+00 -3.47122450e-09] [ 1.00000010e+00 6.36321141e-08 9.81718633e-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=11.508040021980827,0.403492566906593,0.4551971766753197,82.33586685644623,0.41486176508543526,0.38892604297067646,0.19454605761769617,0.08043188955715586,0.4079121444546565,0.3933255316911278,0.42484660796471796,0.2793450548891545,0.9088019869928947,0.30629175279648724 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003987035521849383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5103,0.40349947,0.45515755,82.3348,0.41491169,0.61108621,0.80544858,0.9195728,0.59209127,0.60664098,0.57517207,0.72065507,0.091199256,0.69371775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15103e+01 -7.20478e-07 -3.54902e-03] (Cartesian), [-9.99995554e-01 -9.99995864e-01 -2.52578557e-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=11.510348170991211,0.4035016866581809,0.45515514948700087,82.33483104378956,0.5850881500094145,0.38891808437787945,0.8054484246412297,0.08042467434743594,0.407913020616429,0.6066408213590152,0.424825402382935,0.27934922110799953,0.09119910051728813,0.30627972176959073 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.12376843e-17 1.81466831e-17] [ 0.00000000e+00 1.00000000e+00 1.12077892e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.510348170991211,0.4035016866581809,0.45515514948700087,82.33483104378956,0.5850881500094145,0.38891808437787945,0.8054484246412297,0.08042467434743594,0.407913020616429,0.6066408213590152,0.424825402382935,0.27934922110799953,0.09119910051728813,0.30627972176959073 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986900192049373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5127,0.40351091,0.45511479,82.3338,0.41496193,0.61109345,0.8054432,0.91957072,0.59208962,0.6066072,0.5751842,0.72065008,0.091200588,0.69372052 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39073e-05 1.85913e-07 -1.72625e-05] (Cartesian), [-1.04670352e-06 -9.66663245e-07 -3.32352578e-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=11.512669729333188,0.40351076672890296,0.4551129529988356,82.33376988054461,0.5850381069801196,0.388905538552224,0.8054432361768379,0.08042595992189083,0.4079093702604133,0.6066072400627094,0.4248124804456659,0.27934891401782536,0.09120062760266365,0.3062761603591646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.11326557e-16 -2.09932450e-17] [ 0.00000000e+00 1.00000000e+00 -1.19852877e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.512669729333188,0.40351076672890296,0.4551129529988356,82.33376988054461,0.5850381069801196,0.388905538552224,0.8054432361768379,0.08042595992189083,0.4079093702604133,0.6066072400627094,0.4248124804456659,0.27934891401782536,0.09120062760266365,0.3062761603591646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986789729583611 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5148,0.40350679,0.45510995,82.334,0.41498788,0.61109472,0.80543897,0.91956896,0.5920878,0.60658558,0.575203,0.72064601,0.091177163,0.69369714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48756e-01 5.54936e-07 -2.59694e+00] (Cartesian), [-1.78873501e-06 -1.54986465e-06 -5.00000879e-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=11.514758422134843,0.40351138574239054,0.4551109415688841,82.33400456549803,0.41498800081559784,0.38890361337975055,0.19456114696455493,0.0804301612689513,0.4079105321656171,0.3934145441903558,0.42479612437491343,0.27935232083404493,0.9088229568521221,0.3063019812219989 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.14924822e-07 1.00000069e+00 8.52909845e-08] [ 9.99999661e-01 -7.14924821e-07 -6.40138953e-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=11.514758422134843,0.40351138574239054,0.4551109415688841,82.33400456549803,0.41498800081559784,0.38890361337975055,0.19456114696455493,0.0804301612689513,0.4079105321656171,0.3934145441903558,0.42479612437491343,0.27935232083404493,0.9088229568521221,0.3063019812219989 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986652595686872 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5171,0.40352172,0.45507116,82.3329,0.41503888,0.61110207,0.80543354,0.91956686,0.59208615,0.60655125,0.57521536,0.72064094,0.091178483,0.69369991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18659e+01 1.69441e-07 -2.60084e+00] (Cartesian), [-0.99999767 -0.9999976 -0.50000832] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.517106581503718,0.40352060176168253,0.4550681795578937,82.33292645199646,0.41503891861233255,0.6111044355492343,0.8054335770965468,0.9195585371326658,0.5920885079650513,0.606551289143841,0.5752070382232777,0.7206433043638456,0.09117851963831923,0.69369158369209 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.43966089e-16 -1.50671726e-17] [ 0.00000000e+00 1.00000000e+00 5.74950911e-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=11.517106581503718,0.40352060176168253,0.4550681795578937,82.33292645199646,0.41503891861233255,0.6111044355492343,0.8054335770965468,0.9195585371326658,0.5920885079650513,0.606551289143841,0.5752070382232777,0.7206433043638456,0.09117851963831923,0.69369158369209 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398651446665927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5195,0.40352446,0.45502843,82.3319,0.41508988,0.6111094,0.80542817,0.91956474,0.5920845,0.60651674,0.57522796,0.72063583,0.091179594,0.69370242 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48914e-01 -7.91716e-07 -2.59755e+00] (Cartesian), [-9.05579796e-07 -1.24621658e-06 -5.00009903e-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=11.51946609567787,0.40352971126626846,0.45502551334666885,82.33185961074324,0.4150897146790913,0.6111083246369633,0.8054279950855197,0.9195548327994243,0.5920834290806567,0.6065165703028985,0.5752180532588149,0.7206347542950235,0.09117942411254557,0.6936925150314313 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.45399163e-16 1.30804931e-18] [ 0.00000000e+00 1.00000000e+00 -4.34929947e-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=11.51946609567787,0.40352971126626846,0.45502551334666885,82.33185961074324,0.4150897146790913,0.6111083246369633,0.8054279950855197,0.9195548327994243,0.5920834290806567,0.6065165703028985,0.5752180532588149,0.7206347542950235,0.09117942411254557,0.6936925150314313 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986377226321577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5218,0.40354806,0.45498967,82.3306,0.41514478,0.61111645,0.805417,0.91956326,0.59208194,0.60648655,0.57523764,0.72063156,0.091173899,0.69370405 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78088e-05 3.33573e-07 -2.52391e-05] (Cartesian), [-1.32319023e-06 -1.17970496e-06 -4.85691568e-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=11.521763034650837,0.40354748732248646,0.45498688985378344,82.33058081539446,0.5848552870142782,0.3888823027500983,0.8054170705677822,0.08043188767540821,0.4079168042647101,0.60648662135682,0.4247575022861185,0.27936719345298133,0.09117397070448094,0.3062910927301974 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.99136531e-07 -9.99999371e-01 6.85137948e-08] [-1.00000009e+00 -4.99136531e-07 -3.57411031e-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=11.521763034650837,0.40354748732248646,0.45498688985378344,82.33058081539446,0.5848552870142782,0.3888823027500983,0.8054170705677822,0.08043188767540821,0.4079168042647101,0.60648662135682,0.4247575022861185,0.27936719345298133,0.09117397070448094,0.3062910927301974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986213059638301 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5245,0.40356632,0.45490911,82.3286,0.4152217,0.61113021,0.80541095,0.91956188,0.59208011,0.60643982,0.57524485,0.72062639,0.09117367,0.69371715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15245e+01 -4.88899e-08 -3.77254e-03] (Cartesian), [-9.99995438e-01 -9.99995459e-01 -6.27638151e-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=11.524548680182301,0.4035650283990319,0.4549033472634173,82.32857695640345,0.5847782898398012,0.3888743434638582,0.8054109424297493,0.08043183868252113,0.4079244413644809,0.6064398130256703,0.4247488701486357,0.27937816029751605,0.09117365902252936,0.3062765756314192 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.84244363e-16 1.12430848e-17] [ 0.00000000e+00 1.00000000e+00 -1.57958821e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.524548680182301,0.4035650283990319,0.4549033472634173,82.32857695640345,0.5847782898398012,0.3888743434638582,0.8054109424297493,0.08043183868252113,0.4079244413644809,0.6064398130256703,0.4247488701486357,0.27937816029751605,0.09117365902252936,0.3062765756314192 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003986069285483066 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5268,0.40357254,0.45487906,82.3281,0.41526192,0.61113427,0.80540439,0.91956056,0.59207746,0.60640885,0.57526479,0.72062229,0.091155123,0.69370287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.98301e-01 3.04722e-07 -5.19657e+00] (Cartesian), [-1.58999227e-06 -1.45898307e-06 -9.99986557e-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=11.526780736424856,0.4035747635510241,0.454883826513722,82.32813780287033,0.5847381434221318,0.6111327481277178,0.1945956775029027,0.9195740066226348,0.5920759392758399,0.3935912115681427,0.5752782325708095,0.7206207677073881,0.9088449420565416,0.6937163087890958 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.01920977e-17 -1.47266145e-18] [ 0.00000000e+00 1.00000000e+00 8.25423731e-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=11.526780736424856,0.4035747635510241,0.454883826513722,82.32813780287033,0.5847381434221318,0.6111327481277178,0.1945956775029027,0.9195740066226348,0.5920759392758399,0.3935912115681427,0.5752782325708095,0.7206207677073881,0.9088449420565416,0.6937163087890958 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398594083772743 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5292,0.40358394,0.45484509,82.3263,0.41530968,0.61114124,0.80539968,0.91955668,0.59207545,0.60637385,0.57527846,0.72061668,0.091156094,0.6937019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18784e+01 -2.65663e-07 -2.60250e+00] (Cartesian), [-0.99999472 -0.99999483 -0.4999956 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.529215664920349,0.4035817158488311,0.4548461668567371,82.32626042154074,0.41530962073703903,0.3888639912789116,0.1946002676355664,0.08044771760725888,0.4079297787609175,0.39362609185641406,0.4247259414304647,0.2793885490230965,0.9088438486005279,0.3063024961410541 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.23270474e-16 -2.54313861e-17] [ 0.00000000e+00 1.00000000e+00 -1.15535983e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.529215664920349,0.4035817158488311,0.4548461668567371,82.32626042154074,0.41530962073703903,0.3888639912789116,0.1946002676355664,0.08044771760725888,0.4079297787609175,0.39362609185641406,0.4247259414304647,0.2793885490230965,0.9088438486005279,0.3063024961410541 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985801887746347 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5316,0.40359534,0.45481113,82.3249,0.41536421,0.61114852,0.80539351,0.91955458,0.59207367,0.606336,0.57529517,0.72061133,0.091156632,0.69370271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.56852e-06 1.06853e-07 -6.07256e-06] (Cartesian), [-3.48365729e-07 -3.02447843e-07 -1.16801456e-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=11.531591015053102,0.4035948377625379,0.4548105243528113,82.32490487536275,0.5846358157471306,0.3888511579444347,0.805393528214313,0.08044425277357581,0.40792600462458095,0.6063360215619823,0.4247036586736719,0.2793883424859518,0.09115665460412414,0.30629612285790775 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.09842835e-16 8.14064834e-18] [ 0.00000000e+00 -1.00000000e+00 -1.19701931e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531591015053102,0.4035948377625379,0.4548105243528113,82.32490487536275,0.5846358157471306,0.3888511579444347,0.805393528214313,0.08044425277357581,0.40792600462458095,0.6063360215619823,0.4247036586736719,0.2793883424859518,0.09115665460412414,0.30629612285790775 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398565772544295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534,0.40360673,0.45476851,82.3238,0.41541686,0.61115604,0.80538815,0.91955231,0.59207205,0.60629986,0.57530883,0.72060594,0.091157437,0.6937047 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15340e+01 3.11284e-07 -3.99642e-03] (Cartesian), [-9.99997239e-01 -9.99997106e-01 -9.92191884e-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=11.53403260864331,0.40360399036342587,0.45476688315527425,82.3237944124815,0.5845832048563268,0.38884678926180016,0.8053882185364315,0.08044669502231461,0.4079307770635374,0.6062999243501497,0.42469017833211065,0.2793968892874581,0.091157504259818,0.3062943116464578 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.26665349e-08 -1.00000002e+00 4.49247996e-09] [-1.00000015e+00 -9.26665349e-08 -1.48697232e-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=11.53403260864331,0.40360399036342587,0.45476688315527425,82.3237944124815,0.5845832048563268,0.38884678926180016,0.8053882185364315,0.08044669502231461,0.4079307770635374,0.6062999243501497,0.42469017833211065,0.2793968892874581,0.091157504259818,0.3062943116464578 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039855496916003435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5365,0.40360595,0.45473931,82.3208,0.41545751,0.61115994,0.80538767,0.91954159,0.59206952,0.60626439,0.57532228,0.72059931,0.091158368,0.69369461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.99109e-01 3.60285e-09 -5.19929e+00] (Cartesian), [-1.12862438e-06 -1.12707683e-06 -9.99986949e-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=11.536487835061283,0.40360645287761987,0.45474395591918965,82.32083377829808,0.5845424946918203,0.6111588160550505,0.19461232962480074,0.9195546378080657,0.5920683875372403,0.3937356059594551,0.5753353294954682,0.7205981859433503,0.9088416330582733,0.6937076576464707 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.02466756e-07 -9.99999935e-01 1.02040861e-08] [-1.00000008e+00 -1.02466756e-07 -1.12129153e-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=11.536487835061283,0.40360645287761987,0.45474395591918965,82.32083377829808,0.5845424946918203,0.6111588160550505,0.19461232962480074,0.9195546378080657,0.5920683875372403,0.3937356059594551,0.5753353294954682,0.7205981859433503,0.9088416330582733,0.6937076576464707 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985403487585674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.539,0.40361383,0.45470145,82.3197,0.4155108,0.61116755,0.80538234,0.91953925,0.5920679,0.60622764,0.57533628,0.72059382,0.091159104,0.69369645 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96250e-05 -5.35590e-08 -1.93977e-05] (Cartesian), [-1.46327047e-06 -1.48627047e-06 -3.72914166e-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=11.538959176691776,0.4036156084512945,0.45469988734232697,82.31970844155438,0.584489186742216,0.38883097409093725,0.8053823297176339,0.08045702146539924,0.4079306224182504,0.6062276247764082,0.42465999229181595,0.2794047048872512,0.09115909213453059,0.3062998223883089 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.97031605e-18 3.06958825e-17] [0.00000000e+00 1.00000000e+00 5.71691939e-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=11.538959176691776,0.4036156084512945,0.45469988734232697,82.31970844155438,0.584489186742216,0.38883097409093725,0.8053823297176339,0.08045702146539924,0.4079306224182504,0.6062276247764082,0.42465999229181595,0.2794047048872512,0.09115909213453059,0.3062998223883089 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985256224148854 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5414,0.40362521,0.45465888,82.3186,0.4155644,0.61117519,0.80537702,0.91953688,0.59206629,0.60619058,0.57535046,0.72058828,0.091159789,0.6936982 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15414e+01 -2.41498e-07 -4.34201e-03] (Cartesian), [-9.99995963e-01 -9.99996067e-01 -2.51290393e-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=11.541445048851287,0.4036247749802075,0.45465564268558994,82.3185770931319,0.5844355466777678,0.3888287923106346,0.8053769649144296,0.08046060616221928,0.40793769077134967,0.6061905305795184,0.4246470274162535,0.2794157088803706,0.09115973734426547,0.3062992893878915 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.58398677e-07 -9.99999736e-01 5.00053526e-08] [-1.00000054e+00 -5.58398677e-07 -6.67178053e-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=11.541445048851287,0.4036247749802075,0.45465564268558994,82.3185770931319,0.5844355466777678,0.3888287923106346,0.8053769649144296,0.08046060616221928,0.40793769077134967,0.6061905305795184,0.4246470274162535,0.2794157088803706,0.09115973734426547,0.3062992893878915 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985107882951641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5439,0.40363309,0.45461239,82.3174,0.4156183,0.61118287,0.8053717,0.91953449,0.59206469,0.60615323,0.57536483,0.72058268,0.091160426,0.69369986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18937e+01 4.36167e-07 -2.60495e+00] (Cartesian), [-0.99999581 -0.99999562 -0.49999973] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.543945781765304,0.4036339419708682,0.45461121365969137,82.31743883423994,0.415618398121663,0.3888214112106334,0.1946283916256219,0.08046578297163154,0.4079395915881845,0.3938468660740472,0.4246354360654778,0.27942160148076,0.9088396677968006,0.30630041178123 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.84246413e-17 2.19896787e-18] [ 0.00000000e+00 1.00000000e+00 -1.96749356e-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=11.543945781765304,0.4036339419708682,0.45461121365969137,82.31743883423994,0.415618398121663,0.3888214112106334,0.1946283916256219,0.08046578297163154,0.4079395915881845,0.3938468660740472,0.4246354360654778,0.27942160148076,0.9088396677968006,0.30630041178123 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984958443996324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5465,0.40363747,0.45456199,82.3163,0.41567252,0.61119059,0.8053664,0.91953206,0.59206309,0.60611557,0.5753794,0.72057703,0.091161013,0.69370142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.49905e-01 8.23449e-07 -2.60085e+00] (Cartesian), [-1.94463384e-06 -1.59127151e-06 -4.99992580e-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=11.546461586093566,0.40364310987531393,0.45456659719939785,82.31629355521031,0.41567269245401295,0.38880764484077934,0.19463377952616506,0.08047535776559345,0.4079351393210773,0.39388461084902887,0.42462801992292554,0.27942119822811673,0.9088391634704932,0.3063059955592209 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.37228068e-08 -9.99999612e-01 2.03042720e-08] [-9.99999535e-01 5.37228069e-08 3.15350298e-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=11.546461586093566,0.40364310987531393,0.45456659719939785,82.31629355521031,0.41567269245401295,0.38880764484077934,0.19463377952616506,0.08047535776559345,0.4079351393210773,0.39388461084902887,0.42462801992292554,0.27942119822811673,0.9088391634704932,0.3063059955592209 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984807885085805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.549,0.403654,0.4545242,82.3151,0.41572704,0.61119834,0.8053611,0.91952961,0.5920615,0.60607759,0.57539417,0.72057133,0.091161551,0.6937029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.49983e-01 3.89371e-07 -2.60123e+00] (Cartesian), [-3.47551966e-07 -1.80503657e-07 -5.00006448e-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=11.548992678871022,0.4036522788126021,0.454521790072775,82.31514120753015,0.41572712372729914,0.6111980767153586,0.80536118593732,0.9195231632176173,0.5920612357397914,0.6060776753343525,0.5753877188410952,0.7205710695116359,0.0911616340268622,0.6936964517388227 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.73640585e-07 -9.99999501e-01 7.12599131e-08] [-1.00000047e+00 -6.73640585e-07 -6.95709283e-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=11.548992678871022,0.4036522788126021,0.454521790072775,82.31514120753015,0.41572712372729914,0.6111980767153586,0.80536118593732,0.9195231632176173,0.5920612357397914,0.6060776753343525,0.5753877188410952,0.7205710695116359,0.0911616340268622,0.6936964517388227 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984656185181211 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5515,0.40366186,0.45447777,82.314,0.41578188,0.61120613,0.80535582,0.91952713,0.59205991,0.6060393,0.57540914,0.72056558,0.091162037,0.69370428 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19015e+01 2.01228e-07 -2.60599e+00] (Cartesian), [-0.99999145 -0.99999136 -0.49999886] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.551539267648293,0.40366144986477454,0.4544767896323133,82.31398165509965,0.4157819264353818,0.3888024599074009,0.19464422557937547,0.08047400628611778,0.40794868003237794,0.39396074319305247,0.42459200199690894,0.27944301295368135,0.9088380062084055,0.30629685735232526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.59035733e-07 9.99999446e-01 -5.54787401e-08] [ 9.99999963e-01 3.59035733e-07 1.95843726e-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=11.551539267648293,0.40366144986477454,0.4544767896323133,82.31398165509965,0.4157819264353818,0.3888024599074009,0.19464422557937547,0.08047400628611778,0.40794868003237794,0.39396074319305247,0.42459200199690894,0.27944301295368135,0.9088380062084055,0.30629685735232526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984503318958308 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5541,0.40367489,0.45442743,82.3128,0.41583705,0.61121396,0.80535054,0.91952462,0.59205833,0.60600068,0.57542431,0.72055977,0.091162471,0.69370556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.47734 2.33205 -5.20583] (Cartesian), [-1.00000544e+00 4.98256614e-06 -9.99985953e-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=11.554101547794684,0.40367062534255965,0.45443159362382185,82.31281481023782,0.5841681601842017,0.611213734701082,0.19465466869581383,0.9195386679673985,0.5920581023922644,0.3940045257441616,0.5754383560565712,0.7205595422532782,0.908842739010479,0.6937196106054047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.78923758e-17 -2.34816076e-18] [ 0.00000000e+00 -1.00000000e+00 4.15729588e-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=11.554101547794684,0.40367062534255965,0.45443159362382185,82.31281481023782,0.5841681601842017,0.611213734701082,0.19465466869581383,0.9195386679673985,0.5920581023922644,0.3940045257441616,0.5754383560565712,0.7205595422532782,0.908842739010479,0.6937196106054047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984341234452954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5568,0.40367576,0.45437318,82.3116,0.4158957,0.61122282,0.80534656,0.91952223,0.5920561,0.60595952,0.57543924,0.72055371,0.091164741,0.69370919 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19070e+01 2.09979e-07 -2.60662e+00] (Cartesian), [-0.99999384 -0.99999375 -0.49999092] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.556840947323023,0.4036754793479654,0.45437532843347994,82.31157132168401,0.4158957405491489,0.3887833869164652,0.19465348461444085,0.08048684713521292,0.40795010979337243,0.39404052195566514,0.4245698382612517,0.2794524950348496,0.908835304048385,0.30629988933613883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.91785310e-17 -5.08597784e-18] [ 0.00000000e+00 1.00000000e+00 1.15537087e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.556840947323023,0.4036754793479654,0.45437532843347994,82.31157132168401,0.4158957405491489,0.3887833869164652,0.19465348461444085,0.08048684713521292,0.40795010979337243,0.39404052195566514,0.4245698382612517,0.2794524950348496,0.908835304048385,0.30629988933613883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039841970935307275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5597,0.4037129,0.45428515,82.3096,0.41598738,0.61123851,0.80534595,0.91951835,0.59205593,0.60589696,0.57544627,0.72054551,0.091221344,0.69375659 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50340e-01 -4.43001e-07 -2.60223e+00] (Cartesian), [-3.52274526e-07 -5.42127704e-07 -5.00001425e-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=11.559691124584981,0.4037110159045012,0.4542853515585745,82.30963538716252,0.4159872848339977,0.3887610448042611,0.19465395131247137,0.0804802247971339,0.4079436204195792,0.39410294914003136,0.424552309035942,0.27945404498885584,0.9087785608122111,0.30624198189464735 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.83207451e-07 9.99999720e-01 -5.87832332e-09] [ 9.99999456e-01 -1.83207451e-07 -4.41853238e-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=11.559691124584981,0.4037110159045012,0.4542853515585745,82.30963538716252,0.4159872848339977,0.3887610448042611,0.19465395131247137,0.0804802247971339,0.4079436204195792,0.39410294914003136,0.424552309035942,0.27945404498885584,0.9087785608122111,0.30624198189464735 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003984040669673255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5623,0.40371725,0.45424353,82.3084,0.41604351,0.61124646,0.80534073,0.91951575,0.59205438,0.60585733,0.57546213,0.72053952,0.091221653,0.69375757 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19127e+01 -5.21845e-07 -2.60725e+00] (Cartesian), [-0.99999708 -0.99999731 -0.50001207] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.562302467145692,0.40372017529907667,0.45423959362119476,82.3084434965574,0.4160433962023141,0.6112492623172467,0.8053406223111228,0.919503680094413,0.5920571836714035,0.60585721357382,0.5754500538341816,0.72054232538868,0.09122154086069838,0.6937454914581858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.68707732e-07 -9.99999593e-01 5.92936785e-08] [-1.00000041e+00 -5.68707732e-07 -5.96234845e-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=11.562302467145692,0.40372017529907667,0.45423959362119476,82.3084434965574,0.4160433962023141,0.6112492623172467,0.8053406223111228,0.919503680094413,0.5920571836714035,0.60585721357382,0.5754500538341816,0.72054232538868,0.09122154086069838,0.6937454914581858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398386327405819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5651,0.40374921,0.45416814,82.3056,0.41612899,0.61126076,0.80532035,0.91951771,0.59205119,0.60581453,0.57547146,0.72053593,0.09121657,0.69377191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15651e+01 1.33959e-07 -4.81417e-03] (Cartesian), [-9.99998306e-01 -9.99998249e-01 -2.03324146e-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=11.565119495011132,0.4037479044345189,0.4541671551254843,82.30564852178134,0.5838710352139628,0.3887409628592611,0.8053203805658387,0.08048025695702932,0.4079505344382952,0.6058145587415563,0.42452650373374956,0.27946579435353414,0.09121659845600526,0.30622605636004385 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.02315150e-16 4.31086586e-18] [0.00000000e+00 1.00000000e+00 5.73476890e-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=11.565119495011132,0.4037479044345189,0.4541671551254843,82.30564852178134,0.5838710352139628,0.3887409628592611,0.8053203805658387,0.08048025695702932,0.4079505344382952,0.6058145587415563,0.42452650373374956,0.27946579435353414,0.09121659845600526,0.30622605636004385 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003983704405411154 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5678,0.40375871,0.45412265,82.3044,0.41618583,0.61126881,0.80531514,0.91951503,0.59204965,0.60577419,0.57548777,0.72052983,0.091216776,0.69377267 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79523e-05 4.89565e-07 -1.97679e-05] (Cartesian), [-1.42663316e-06 -1.21699481e-06 -3.79579986e-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=11.567764250114346,0.40375711640979894,0.45412102063101006,82.30443399187587,0.5838142782504792,0.38872987013141547,0.8053152405304614,0.08048117538070754,0.4079490254894478,0.6057742996185473,0.4245084382848263,0.27946885233899477,0.09121688055634207,0.3062235360647836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.83864850e-07 -9.99999785e-01 -4.16095508e-09] [-9.99999376e-01 2.83864850e-07 5.52091032e-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=11.567764250114346,0.40375711640979894,0.45412102063101006,82.30443399187587,0.5838142782504792,0.38872987013141547,0.8053152405304614,0.08048117538070754,0.4079490254894478,0.6057742996185473,0.4245084382848263,0.27946885233899477,0.09121688055634207,0.3062235360647836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003983544374280938 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5704,0.40376305,0.45407246,82.3032,0.41624301,0.61127689,0.80530996,0.91951232,0.59204813,0.6057335,0.5755043,0.72052366,0.091216896,0.6937733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22718e+01 8.07420e-07 -5.21164e+00] (Cartesian), [-0.99999444 -0.99999409 -0.99998966] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.570426616281276,0.40376628569953493,0.4540746760060994,82.30321408326294,0.5837571664313946,0.6112826303030441,0.19469021612068488,0.9195226625944577,0.592053861519209,0.3942666709793812,0.5755146452191442,0.720529400087184,0.9087832763770041,0.6937836440511727 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.46012256e-17 -2.02621201e-17] [ 0.00000000e+00 -1.00000000e+00 -1.18903141e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.570426616281276,0.40376628569953493,0.4540746760060994,82.30321408326294,0.5837571664313946,0.6112826303030441,0.19469021612068488,0.9195226625944577,0.592053861519209,0.3942666709793812,0.5755146452191442,0.720529400087184,0.9087832763770041,0.6937836440511727 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003983418557899829 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.573,0.40377603,0.45404822,82.3016,0.41629168,0.61128313,0.8053047,0.91950898,0.59204648,0.60569903,0.57552234,0.72051715,0.091217508,0.69376943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50840e-01 -5.29603e-07 -2.60382e+00] (Cartesian), [-9.92632961e-07 -1.21930457e-06 -4.99999264e-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=11.572975050572182,0.403773949465176,0.4540495428780602,82.30162419478168,0.41629156300406334,0.38871576889601833,0.19469518891751594,0.08049175830794919,0.40795241597675025,0.39430085345537885,0.4244783913637107,0.2794817420224407,0.908782378685008,0.3062313054138639 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.08364626e-07 9.99999918e-01 7.70092790e-09] [ 9.99999618e-01 -2.08364626e-07 -3.58867763e-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=11.572975050572182,0.403773949465176,0.4540495428780602,82.30162419478168,0.41629156300406334,0.38871576889601833,0.19469518891751594,0.08049175830794919,0.40795241597675025,0.39430085345537885,0.4244783913637107,0.2794817420224407,0.908782378685008,0.3062313054138639 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003983256063717979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5757,0.40378552,0.45400278,82.3004,0.41634967,0.61129132,0.80529956,0.91950623,0.59204496,0.60565758,0.57553936,0.72051087,0.091217543,0.6937699 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20225e-05 6.14142e-07 -5.95978e-06] (Cartesian), [-1.10067282e-06 -8.37885511e-07 -1.14334153e-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=11.57567364224735,0.4037831011919413,0.45400268107677133,82.30038836475426,0.5836504581255607,0.3887077132471526,0.8052996904181999,0.0804926238028727,0.407954065906839,0.6056577146284601,0.4244594990412205,0.2794881594912133,0.09121767416706182,0.3062289591541667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.63378931e-07 9.99999779e-01 -4.77049111e-08] [ 1.00000059e+00 5.63378930e-07 7.01539696e-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=11.57567364224735,0.4037831011919413,0.45400268107677133,82.30038836475426,0.5836504581255607,0.3887077132471526,0.8052996904181999,0.0804926238028727,0.407954065906839,0.6056577146284601,0.4244594990412205,0.2794881594912133,0.09121767416706182,0.3062289591541667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003983092071463692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5784,0.403795,0.45395737,82.2991,0.416408,0.61129954,0.80529442,0.91950343,0.59204346,0.60561575,0.57555661,0.72050452,0.091217511,0.69377023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51021e-01 5.47837e-07 -2.60452e+00] (Cartesian), [-5.48796770e-07 -3.14441252e-07 -5.00005603e-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=11.578389541535097,0.40379228350102,0.4539556447129886,82.29914326353199,0.41640812197903265,0.6112991115789086,0.8052945342087445,0.9194978259682443,0.5920430263882221,0.6056158715047797,0.5755510075898687,0.720504088682193,0.09121762825834699,0.6937646269249036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.33531844e-17 -4.43999972e-18] [ 0.00000000e+00 1.00000000e+00 1.42799707e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.578389541535097,0.40379228350102,0.4539556447129886,82.29914326353199,0.41640812197903265,0.6112991115789086,0.8052945342087445,0.9194978259682443,0.5920430263882221,0.6056158715047797,0.5755510075898687,0.720504088682193,0.09121762825834699,0.6937646269249036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039828683784033135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5809,0.40382008,0.45392845,82.2983,0.41645912,0.61130613,0.80527607,0.91949627,0.59204032,0.60557771,0.57557209,0.72049887,0.091208083,0.69376563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51109e-01 -3.57955e-07 -2.60492e+00] (Cartesian), [-6.63400957e-07 -8.16483636e-07 -5.00009205e-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=11.580880478209984,0.4038227648358879,0.45392514006054246,82.29834529437476,0.4164590423798944,0.6113053861921174,0.8052759952693442,0.919487060904596,0.5920395797948761,0.6055776367647481,0.5755628817505982,0.7204981261871202,0.09120800682848179,0.6937564254176074 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.96106925e-17 -2.21163679e-17] [ 0.00000000e+00 -1.00000000e+00 -1.03366110e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.580880478209984,0.4038227648358879,0.45392514006054246,82.29834529437476,0.4164590423798944,0.6113053861921174,0.8052759952693442,0.919487060904596,0.5920395797948761,0.6055776367647481,0.5755628817505982,0.7204981261871202,0.09120800682848179,0.6937564254176074 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003982701520915363 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5836,0.40382955,0.45388308,82.2971,0.41651824,0.61131445,0.80527094,0.91949338,0.59203883,0.6055351,0.57558983,0.72049238,0.091207912,0.69376571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19348e+01 -6.83619e-07 -2.61045e+00] (Cartesian), [-0.99999743 -0.99999773 -0.50001149] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.58363332731274,0.4038319823614906,0.4538776468664045,82.29708356182229,0.41651808953058733,0.6113168731331895,0.8052707926939311,0.9194818826362334,0.5920412482967552,0.6055349489168216,0.5755783380886301,0.7204948050504236,0.09120776614761629,0.6937542164764434 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.58723274e-17 2.30042493e-17] [0.00000000e+00 1.00000000e+00 4.92804883e-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=11.58363332731274,0.4038319823614906,0.4538776468664045,82.29708356182229,0.41651808953058733,0.6113168731331895,0.8052707926939311,0.9194818826362334,0.5920412482967552,0.6055349489168216,0.5755783380886301,0.7204948050504236,0.09120776614761629,0.6937542164764434 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398252901486904 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5865,0.40384068,0.45382126,82.2952,0.41658195,0.61132402,0.80526699,0.91948911,0.59203789,0.60548849,0.57560673,0.72048451,0.091217112,0.69377057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19378e+01 7.45667e-08 -2.61079e+00] (Cartesian), [-0.99999887 -0.99999883 -0.49999761] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.586520172612945,0.40384018141676326,0.4538217364153488,82.29522464037143,0.41658196576774487,0.3886771252499195,0.19473302981171414,0.08051328604316677,0.4079632624977385,0.3945115291948715,0.42439565950324587,0.27951663583711506,0.9087829040424051,0.3062318260108059 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.49562827e-07 -1.00000004e+00 -1.75625919e-08] [-9.99999680e-01 2.49562827e-07 3.46578659e-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=11.586520172612945,0.40384018141676326,0.4538217364153488,82.29522464037143,0.41658196576774487,0.3886771252499195,0.19473302981171414,0.08051328604316677,0.4079632624977385,0.3945115291948715,0.42439565950324587,0.27951663583711506,0.9087829040424051,0.3062318260108059 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039823592771979326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5893,0.40384665,0.45377201,82.2939,0.41664188,0.61133245,0.80526189,0.91948614,0.59203641,0.60544504,0.57562501,0.72047789,0.091216816,0.6937704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22921e+01 -6.77624e-07 -5.21704e+00] (Cartesian), [-1.00000087 -1.00000116 -0.9999935 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.589311451966463,0.403849393942615,0.453773764678983,82.29394347510392,0.5833579779418203,0.6113314339473415,0.19473796889412837,0.9194926435884743,0.5920353990377345,0.3945548144147767,0.5756315130196976,0.720476875239485,0.9087830390208499,0.6937769048965137 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.09496109e-16 4.64456827e-18] [ 0.00000000e+00 -1.00000000e+00 -1.92825590e-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=11.589311451966463,0.403849393942615,0.453773764678983,82.29394347510392,0.5833579779418203,0.6113314339473415,0.19473796889412837,0.9194926435884743,0.5920353990377345,0.3945548144147767,0.5756315130196976,0.720476875239485,0.9087830390208499,0.6937769048965137 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00398218670688603 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5924,0.4038508,0.45371105,82.2916,0.4167037,0.61134162,0.80525885,0.9194817,0.59203473,0.60539922,0.5756429,0.72046976,0.091217821,0.69376867 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51528e-01 -6.86860e-07 -2.60618e+00] (Cartesian), [-1.45322867e-06 -1.74666055e-06 -4.99992146e-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=11.592366936646755,0.4038488127743916,0.45371570055344623,82.29159302689102,0.416703552247941,0.6113400205160602,0.8052587058849342,0.9194895535715364,0.5920331326687629,0.605399072506383,0.5756507511637725,0.7204681632264334,0.09121767385510864,0.6937765284223607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.93950610e-17 7.87886410e-19] [ 0.00000000e+00 1.00000000e+00 -1.30899014e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.592366936646755,0.4038488127743916,0.45371570055344623,82.29159302689102,0.416703552247941,0.6113400205160602,0.8052587058849342,0.9194895535715364,0.5920331326687629,0.605399072506383,0.5756507511637725,0.7204681632264334,0.09121767385510864,0.6937765284223607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003982013980330263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5952,0.40385677,0.45367048,82.2903,0.41676447,0.61135015,0.80525381,0.91947865,0.59203328,0.6053549,0.57566173,0.72046299,0.091217399,0.69376825 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19468e+01 2.25843e-07 -2.61212e+00] (Cartesian), [-0.99999877 -0.99999867 -0.50000791] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.595198879674129,0.40385797830477704,0.4536671907006069,82.29029181191628,0.4167645204731053,0.6113514323605929,0.8052538540557865,0.9194707447566768,0.5920345636081212,0.6053549467128415,0.5756538203362465,0.7204642722430741,0.09121744673968857,0.6937603457390646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.22155385e-07 -1.00000040e+00 -5.62637195e-08] [-9.99999651e-01 5.22155385e-07 5.30270620e-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=11.595198879674129,0.40385797830477704,0.4536671907006069,82.29029181191628,0.4167645204731053,0.6113514323605929,0.8052538540557865,0.9194707447566768,0.5920345636081212,0.6053549467128415,0.5756538203362465,0.7204642722430741,0.09121744673968857,0.6937603457390646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003981839639602607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5981,0.40386787,0.4536174,82.289,0.41682568,0.61135873,0.80524877,0.91947557,0.59203184,0.60531014,0.57568085,0.72045615,0.091216913,0.69376772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51733e-01 -5.44107e-07 -2.60693e+00] (Cartesian), [-1.89945658e-06 -2.13177881e-06 -5.00000637e-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=11.598051088509788,0.403867149667219,0.45361842047985773,82.28898171250874,0.4168255598851762,0.6113567141121998,0.8052486543696482,0.9194749373707218,0.5920298249155826,0.6053100191654106,0.5756802147140354,0.7204541297220113,0.09121679702155772,0.69376708199271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.43176846e-16 1.88918245e-18] [ 0.00000000e+00 1.00000000e+00 -9.88349107e-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=11.598051088509788,0.403867149667219,0.45361842047985773,82.28898171250874,0.4168255598851762,0.6113567141121998,0.8052486543696482,0.9194749373707218,0.5920298249155826,0.6053100191654106,0.5756802147140354,0.7204541297220113,0.09121679702155772,0.69376708199271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039816637466933225 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6009,0.40387384,0.45356826,82.2877,0.41688732,0.61136736,0.80524376,0.91947245,0.59203041,0.60526492,0.57570026,0.72044922,0.091216361,0.69376705 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23045e+01 -7.35890e-07 -5.22013e+00] (Cartesian), [-0.99999713 -0.99999744 -0.99999157] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.600924024825071,0.40387631037699384,0.453569386840842,82.2876615812433,0.5831125217610805,0.6113700798723292,0.19475608435619624,0.9194808779887478,0.5920331273392576,0.39473492416747274,0.5757086889588592,0.7204519399017109,0.9087834824322576,0.6937754738765529 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.47324947e-16 4.40343424e-17] [ 0.00000000e+00 -1.00000000e+00 -1.77958543e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.600924024825071,0.40387631037699384,0.453569386840842,82.2876615812433,0.5831125217610805,0.6113700798723292,0.19475608435619624,0.9194808779887478,0.5920331273392576,0.39473492416747274,0.5757086889588592,0.7204519399017109,0.9087834824322576,0.6937754738765529 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003981486259452846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6038,0.40388493,0.45352385,82.2863,0.41694941,0.61137605,0.80523877,0.91946929,0.59202899,0.60521925,0.57571998,0.72044222,0.091215727,0.69376623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16038e+01 -2.24338e-07 -5.68639e-03] (Cartesian), [-9.99998180e-01 -9.99998276e-01 -5.67420555e-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=11.603817945530016,0.40388546112658974,0.4535200945756344,82.2863311337717,0.5830505390081127,0.6113778215691676,0.1947611861334098,0.9194636186475507,0.5920307641448106,0.39478070587358355,0.5757143012131241,0.7204439949305976,0.9087842248039074,0.6937605580804271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.43771094e-07 1.00000014e+00 2.95400996e-08] [ 9.99999647e-01 -3.43771094e-07 -4.24256251e-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=11.603817945530016,0.40388546112658974,0.4535200945756344,82.2863311337717,0.5830505390081127,0.6113778215691676,0.1947611861334098,0.9194636186475507,0.5920307641448106,0.39478070587358355,0.5757143012131241,0.7204439949305976,0.9087842248039074,0.6937605580804271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003981307149593106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6067,0.40389603,0.45347084,82.285,0.41701196,0.61138479,0.8052338,0.91946609,0.59202759,0.6051731,0.57573999,0.72043514,0.091215025,0.69376528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23107e+01 6.94884e-08 -5.22171e+00] (Cartesian), [-0.99999635 -0.99999632 -0.99999746] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.606733421464579,0.4038945950402246,0.4534705250457461,82.28499062685304,0.5829880526157358,0.6113884538227756,0.1947662156630249,0.9194686364298241,0.5920312474133378,0.3948269137082107,0.575742536818044,0.7204388050494559,0.9087849899495745,0.6937678238250902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.73561218e-07 9.99999973e-01 -3.04854134e-08] [ 1.00000065e+00 4.73561218e-07 6.86564915e-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=11.606733421464579,0.4038945950402246,0.4534705250457461,82.28499062685304,0.5829880526157358,0.6113884538227756,0.1947662156630249,0.9194686364298241,0.5920312474133378,0.3948269137082107,0.575742536818044,0.7204388050494559,0.9087849899495745,0.6937678238250902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003981129575554253 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6096,0.40391572,0.45342647,82.2836,0.41708433,0.61139381,0.80522279,0.91946321,0.59202572,0.60512968,0.5757559,0.72042845,0.091212665,0.69376583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19617e+01 -2.64258e-07 -2.61419e+00] (Cartesian), [-0.99999869 -0.99999881 -0.50000979] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.60960254515762,0.4039145515865632,0.4534227454909568,82.28359234921321,0.4170842714668258,0.6113950611723848,0.8052227315475609,0.9194534196902302,0.5920269732828587,0.6051296218189406,0.5757461037250191,0.7204297026440696,0.09121260866586105,0.6937560371673166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.23761149e-08 -9.99999766e-01 9.83148421e-09] [-9.99999662e-01 7.23761148e-08 2.49846315e-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=11.60960254515762,0.4039145515865632,0.4534227454909568,82.28359234921321,0.4170842714668258,0.6113950611723848,0.8052227315475609,0.9194534196902302,0.5920269732828587,0.6051296218189406,0.5757461037250191,0.7204297026440696,0.09121260866586105,0.6937560371673166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003980947247278126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6126,0.40392332,0.45336962,82.2822,0.41714782,0.61140267,0.80521786,0.91945993,0.59202435,0.6050826,0.57577654,0.72042121,0.09121176,0.69376453 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52227e-01 -2.66802e-07 -2.60872e+00] (Cartesian), [-1.82329468e-06 -1.93705525e-06 -4.99996058e-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=11.612561554806067,0.4039236722106356,0.4533726859601361,82.28222739894403,0.41714776600501224,0.6114007908956189,0.8052177984609675,0.9194638694125425,0.59202246619946,0.6050825384251655,0.5757804796362533,0.7204193322817836,0.09121170289337802,0.6937684765184895 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.64802787e-17 -1.35499048e-17] [ 0.00000000e+00 1.00000000e+00 -5.10438727e-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=11.612561554806067,0.4039236722106356,0.4533726859601361,82.28222739894403,0.41714776600501224,0.6114007908956189,0.8052177984609675,0.9194638694125425,0.59202246619946,0.6050825384251655,0.5757804796362533,0.7204193322817836,0.09121170289337802,0.6937684765184895 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003980763050890441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6155,0.4039344,0.4533253,82.2809,0.41721184,0.61141159,0.80521295,0.91945659,0.59202298,0.60503497,0.57579749,0.72041389,0.091210851,0.69376317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16155e+01 2.06605e-08 -5.88232e-03] (Cartesian), [-9.99996283e-01 -9.99996274e-01 -1.55927664e-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=11.615543612004844,0.4039328205908566,0.4533222575585975,82.28085557918652,0.5827881634674528,0.6114153156526334,0.1947870550896679,0.9194550298904205,0.5920266998797625,0.39496503655695847,0.57579593123477,0.7204176107375866,0.9087891534527557,0.6937616105753712 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.24377111e-07 9.99999483e-01 -6.34168900e-08] [ 1.00000024e+00 5.24377111e-07 4.63831772e-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=11.615543612004844,0.4039328205908566,0.4533222575585975,82.28085557918652,0.5827881634674528,0.6114153156526334,0.1947870550896679,0.9194550298904205,0.5920266998797625,0.39496503655695847,0.57579593123477,0.7204176107375866,0.9087891534527557,0.6937616105753712 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003980576884824072 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6185,0.40394199,0.4532771,82.2795,0.41727636,0.61142057,0.80520808,0.9194532,0.59202162,0.60498679,0.57581878,0.72040648,0.091209917,0.69376172 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16185e+01 -4.12531e-07 -5.95728e-03] (Cartesian), [-9.99995426e-01 -9.99995602e-01 -5.80564085e-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=11.618549538012601,0.40394195199238114,0.4532714535893124,82.2794793341464,0.5827235509439812,0.6114250582906786,0.19479182879167697,0.9194473956547744,0.5920261054261957,0.3950131252017254,0.5758129714762086,0.7204109645677099,0.9087899947677561,0.6937559102642643 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.45675051e-17 3.52747073e-17] [ 0.00000000e+00 1.00000000e+00 -7.87562391e-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=11.618549538012601,0.40394195199238114,0.4532714535893124,82.2794793341464,0.5827235509439812,0.6114250582906786,0.19479182879167697,0.9194473956547744,0.5920261054261957,0.3950131252017254,0.5758129714762086,0.7204109645677099,0.9087899947677561,0.6937559102642643 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003980389088583753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6216,0.4039461,0.45321642,82.2781,0.41734138,0.61142962,0.80520324,0.91944977,0.59202028,0.60493811,0.57584041,0.72039898,0.091208857,0.69376005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52524e-01 9.26166e-07 -2.60983e+00] (Cartesian), [-1.26781893e-06 -8.73248115e-07 -4.99992613e-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=11.621578367253656,0.4039510645055331,0.45322041525468076,82.27808660137552,0.41734158139186195,0.6114285469738496,0.8052034343080958,0.9194571575726382,0.5920192104382251,0.6049383080570249,0.575847792459659,0.7203979101659022,0.09120905415593367,0.6937674360132515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.52035468e-07 -1.00000065e+00 -9.11675856e-08] [-9.99999419e-01 8.52035468e-07 8.72625839e-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=11.621578367253656,0.4039510645055331,0.45322041525468076,82.27808660137552,0.41734158139186195,0.6114285469738496,0.8052034343080958,0.9194571575726382,0.5920192104382251,0.6049383080570249,0.575847792459659,0.7203979101659022,0.09120905415593367,0.6937674360132515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039801994479814915 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6246,0.40396229,0.45316828,82.2767,0.41740693,0.61143873,0.80519842,0.91944629,0.59201896,0.60488889,0.57586238,0.72039139,0.091207719,0.69375823 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23298e+01 2.39933e-07 -5.22650e+00] (Cartesian), [-0.99999426 -0.99999416 -0.99999265] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.624631164218748,0.40396016464071544,0.4531690652903238,82.27668275765404,0.5825931218557946,0.6114445166024449,0.1948016315027566,0.919453640446537,0.5920247478805702,0.3951111579347095,0.5758697299379132,0.72039718313968,0.9087923325770586,0.6937655760847301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.51489218e-17 -1.19359665e-17] [ 0.00000000e+00 -1.00000000e+00 -1.74776786e-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=11.624631164218748,0.40396016464071544,0.4531690652903238,82.27668275765404,0.5825931218557946,0.6114445166024449,0.1948016315027566,0.919453640446537,0.5920247478805702,0.3951111579347095,0.5758697299379132,0.72039718313968,0.9087923325770586,0.6937655760847301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003979986647048016 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6278,0.40396292,0.45312097,82.2764,0.41746956,0.61144664,0.80519299,0.91944493,0.5920162,0.60484233,0.57588735,0.72038526,0.091190699,0.69374713 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52717e-01 5.17577e-07 -2.61070e+00] (Cartesian), [-7.77851406e-07 -5.57475753e-07 -5.00007192e-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=11.627776249041512,0.40396588120533505,0.45311847515400955,82.27637884391835,0.4174696705122174,0.6114459733460271,0.8051931037824953,0.9194377337588611,0.5920155278847368,0.6048424417073988,0.575880161582139,0.7203845936569795,0.0911908094012115,0.6937399343692288 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.48861712e-07 -1.00000017e+00 -1.42774587e-09] [-1.00000039e+00 -1.48861712e-07 -3.26013427e-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=11.627776249041512,0.40396588120533505,0.45311847515400955,82.27637884391835,0.4174696705122174,0.6114459733460271,0.8051931037824953,0.9194377337588611,0.5920155278847368,0.6048424417073988,0.575880161582139,0.7203845936569795,0.0911908094012115,0.6937399343692288 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003979793106073313 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6309,0.40397562,0.45306898,82.275,0.41753618,0.61145588,0.80518824,0.91944135,0.5920149,0.604792,0.57591006,0.72037749,0.091189365,0.69374497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.52821e-01 -3.48751e-07 -2.61109e+00] (Cartesian), [-3.85044391e-07 -5.33493807e-07 -5.00007234e-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=11.630878844441774,0.4039749442549494,0.4530664742662654,82.27495490818245,0.41753610435609,0.6114554177924008,0.8051881626610676,0.9194341201319343,0.5920144416557096,0.604791921202176,0.5759028236245429,0.7203770289936766,0.09118929048135162,0.6937377319300859 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.91358175e-18 9.25954623e-18] [ 0.00000000e+00 1.00000000e+00 -6.15685500e-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=11.630878844441774,0.4039749442549494,0.4530664742662654,82.27495490818245,0.41753610435609,0.6114554177924008,0.8051881626610676,0.9194341201319343,0.5920144416557096,0.604791921202176,0.5759028236245429,0.7203770289936766,0.09118929048135162,0.6937377319300859 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862183459546927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.634,0.40398831,0.45301702,82.2735,0.41760335,0.61146518,0.80518351,0.91943774,0.59201363,0.6047411,0.57593314,0.72036962,0.091187953,0.69374265 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19869e+01 -9.05161e-07 -2.61758e+00] (Cartesian), [-0.99999732 -0.9999977 -0.5000081 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.634006948841487,0.4039839905170843,0.4530141429732438,82.27351835677835,0.4176031525918402,0.6114676671469834,0.8051833193859576,0.9194296448617456,0.592016116234269,0.6047409029489677,0.5759250427774618,0.720372107342987,0.09118776056258224,0.6937345524042589 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.06734891e-07 -9.99999657e-01 2.73982281e-08] [-9.99999810e-01 -1.06734892e-07 5.04374241e-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=11.634006948841487,0.4039839905170843,0.4530141429732438,82.27351835677835,0.4176031525918402,0.6114676671469834,0.8051833193859576,0.9194296448617456,0.592016116234269,0.6047409029489677,0.5759250427774618,0.720372107342987,0.09118776056258224,0.6937345524042589 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862075438041644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6372,0.4040319,0.45293541,82.2708,0.41770291,0.61147037,0.80514219,0.91943058,0.59200945,0.60469126,0.57593885,0.72036004,0.09117851,0.69374931 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23433e+01 7.25162e-07 -5.22962e+00] (Cartesian), [-0.99999877 -0.99999847 -0.99999585] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.637228185097293,0.40402782340144017,0.4529360886223617,82.27084483579839,0.5822972488956801,0.611471745981168,0.19485796686225254,0.9194347358335584,0.5920108331727785,0.39530889378818135,0.5759430061297404,0.7203614193481338,0.9088216446940544,0.6937534650856443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.03359852e-17 5.85550466e-18] [0.00000000e+00 1.00000000e+00 1.03823609e-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=11.637228185097293,0.40402782340144017,0.4529360886223617,82.27084483579839,0.5822972488956801,0.611471745981168,0.19485796686225254,0.9194347358335584,0.5920108331727785,0.39530889378818135,0.5759430061297404,0.7203614193481338,0.9088216446940544,0.6937534650856443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048620784730730796 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6405,0.4040634,0.45285855,82.2691,0.41779851,0.61148546,0.80513336,0.91942417,0.59200878,0.60463508,0.57594847,0.72035304,0.091191857,0.69376677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16405e+01 -5.62116e-07 -6.29749e-03] (Cartesian), [-9.99996979e-01 -9.99997218e-01 -7.14038434e-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=11.640530409856002,0.40406479635272474,0.4528537086129808,82.26914291929661,0.5822013721752349,0.6114883565543776,0.19486651965484583,0.9194170320078718,0.5920116832123961,0.3953648020649741,0.5759413247338174,0.72035593832365,0.9088080233493746,0.6937596285811487 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.41919883e-07 1.00000039e+00 4.44880820e-08] [ 9.99999896e-01 -3.41919883e-07 -2.71343052e-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=11.640530409856002,0.40406479635272474,0.4528537086129808,82.26914291929661,0.5822013721752349,0.6114883565543776,0.19486651965484583,0.9194170320078718,0.5920116832123961,0.3953648020649741,0.5759413247338174,0.72035593832365,0.9088080233493746,0.6937596285811487 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862073706037795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6439,0.40412577,0.4527435,82.2664,0.41792012,0.61150369,0.80511226,0.91941847,0.59200641,0.60456363,0.5759558,0.72034591,0.091214911,0.69380114 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.06554e-01 2.48226e-07 -5.22411e+00] (Cartesian), [-1.03737699e-06 -9.31874294e-07 -9.99985998e-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=11.643890802488134,0.4041248625448706,0.4527478045414307,82.26641523952854,0.5820799361364289,0.6115027082232043,0.19488778968682177,0.9194324742939477,0.5920054248383171,0.39543642689881486,0.575969804147261,0.7203449221702174,0.908785141259878,0.6938151450163068 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.91369017e-16 -4.41447872e-17] [ 0.00000000e+00 -1.00000000e+00 -3.08147061e-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=11.643890802488134,0.4041248625448706,0.4527478045414307,82.26641523952854,0.5820799361364289,0.6115027082232043,0.19488778968682177,0.9194324742939477,0.5920054248383171,0.39543642689881486,0.575969804147261,0.7203449221702174,0.908785141259878,0.6938151450163068 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862047780637763 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6471,0.40413493,0.45269638,82.2649,0.41798957,0.61151325,0.80510765,0.91941461,0.59200522,0.6045103,0.5759805,0.72033763,0.091213052,0.69379797 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16471e+01 6.02489e-09 -6.42855e-03] (Cartesian), [-9.99997801e-01 -9.99997799e-01 -2.75660538e-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=11.647125443519462,0.40413395325811297,0.4526942973380709,82.26492398559594,0.5820104356106239,0.6115154517980272,0.19489234966699592,0.919411851302746,0.5920074175664152,0.3954896967951686,0.575977743780093,0.7203398284216591,0.9087869490036354,0.6937952141208039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.68016687e-17 4.45784849e-18] [ 0.00000000e+00 -1.00000000e+00 -1.91524074e-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=11.647125443519462,0.40413395325811297,0.4526942973380709,82.26492398559594,0.5820104356106239,0.6115154517980272,0.19489234966699592,0.919411851302746,0.5920074175664152,0.3954896967951686,0.575977743780093,0.7203398284216591,0.9087869490036354,0.6937952141208039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862020918070658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6504,0.40414063,0.45263682,82.2634,0.41805964,0.61152289,0.80510308,0.91941068,0.59200404,0.60445632,0.57600562,0.72032924,0.091211104,0.69379461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.07003e-01 -4.75080e-07 -5.22577e+00] (Cartesian), [-8.52716296e-07 -1.05451634e-06 -9.99988780e-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=11.650388306088374,0.40414302256892126,0.4526404155714633,82.26341948628128,0.5819402585133502,0.6115219314223006,0.1948968163111588,0.919421899248172,0.5920030905117017,0.3955435801828,0.5760168421069678,0.7203282858835016,0.9087887947173776,0.6938058307915098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.98200249e-07 9.99999566e-01 -5.67966151e-08] [ 1.00000028e+00 4.98200249e-07 4.75839452e-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=11.650388306088374,0.40414302256892126,0.4526404155714633,82.26341948628128,0.5819402585133502,0.6115219314223006,0.1948968163111588,0.919421899248172,0.5920030905117017,0.3955435801828,0.5760168421069678,0.7203282858835016,0.9087887947173776,0.6938058307915098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861993205500988 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6537,0.4041549,0.45258587,82.2619,0.41813036,0.6115326,0.80509856,0.91940669,0.5920029,0.60440166,0.57603118,0.72032074,0.091209058,0.69379106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53623e-01 -7.92739e-07 -2.61334e+00] (Cartesian), [-5.66985822e-07 -9.03615442e-07 -5.00001597e-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=11.65368006031773,0.40415206504684675,0.4525861453749244,82.26190146862193,0.41813019383938943,0.6115318629562196,0.805098392097442,0.9194050941776826,0.5920021598671512,0.6044014870651206,0.5760295782190366,0.7203200058870984,0.09120888947145929,0.6937894594256808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.53273080e-17 -1.12640247e-17] [ 0.00000000e+00 1.00000000e+00 -2.19789873e-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=11.65368006031773,0.40415206504684675,0.4525861453749244,82.26190146862193,0.41813019383938943,0.6115318629562196,0.805098392097442,0.9194050941776826,0.5920021598671512,0.6044014870651206,0.5760295782190366,0.7203200058870984,0.09120888947145929,0.6937894594256808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861964447740062 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.657,0.40416059,0.45253496,82.2604,0.41820174,0.6115424,0.80509408,0.91940266,0.59200177,0.60434633,0.57605719,0.72031213,0.091206934,0.69378734 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20107e+01 7.71633e-08 -2.62039e+00] (Cartesian), [-0.99999725 -0.99999721 -0.50000739] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.657001148848638,0.4041610929139532,0.4525315050018164,82.26036843813671,0.41820175303375906,0.6115451696160286,0.8050940915549087,0.9193952683399709,0.5920045410131496,0.6043463441642847,0.576049796487387,0.7203148998010658,0.09120695082616061,0.6937799435694034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.41743538e-07 1.00000043e+00 5.28236350e-08] [ 9.99999790e-01 -4.41743538e-07 -3.97412193e-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=11.657001148848638,0.4041610929139532,0.4525315050018164,82.26036843813671,0.41820175303375906,0.6115451696160286,0.8050940915549087,0.9193952683399709,0.5920045410131496,0.6043463441642847,0.576049796487387,0.7203148998010658,0.09120695082616061,0.6937799435694034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00486193475201096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6604,0.40417138,0.45247161,82.2588,0.41827379,0.61155227,0.80508963,0.91939855,0.59200066,0.60429026,0.57608366,0.7203034,0.091204702,0.6937834 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53866e-01 -6.31467e-07 -2.61414e+00] (Cartesian), [-2.26420254e-06 -2.53218403e-06 -4.99992576e-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=11.660352228627756,0.4041700950260075,0.4524764536762987,82.25882317899999,0.4182736571720257,0.6115498765351179,0.8050894995033333,0.9194059768260179,0.591998266055827,0.6042901233036726,0.5760910796632042,0.7203010022456093,0.09120456788924357,0.693790819955759 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.29690048e-07 -1.00000008e+00 -2.47663039e-08] [-9.99999602e-01 3.29690048e-07 4.43232477e-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=11.660352228627756,0.4041700950260075,0.4524764536762987,82.25882317899999,0.4182736571720257,0.6115498765351179,0.8050894995033333,0.9194059768260179,0.591998266055827,0.6042901233036726,0.5760910796632042,0.7203010022456093,0.09120456788924357,0.693790819955759 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861883483235651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6638,0.40419074,0.45240831,82.2564,0.41835859,0.61156507,0.80508453,0.91939205,0.59199984,0.60422524,0.57610699,0.72029387,0.091222058,0.69379406 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53984e-01 -3.41574e-07 -2.61453e+00] (Cartesian), [-9.25456614e-07 -1.07036389e-06 -4.99993732e-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=11.663783832627947,0.4041895994417275,0.4524116463060899,82.25642960736005,0.418358518449775,0.6115640696623952,0.8050844620740841,0.9193983132972614,0.5919988393346667,0.6042251688855369,0.5761132558070228,0.7202928735825054,0.09122198523490642,0.6938003289703145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.85627710e-18 -9.10944000e-18] [ 0.00000000e+00 1.00000000e+00 1.38387179e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.663783832627947,0.4041895994417275,0.4524116463060899,82.25642960736005,0.418358518449775,0.6115640696623952,0.8050844620740841,0.9193983132972614,0.5919988393346667,0.6042251688855369,0.5761132558070228,0.7202928735825054,0.09122198523490642,0.6938003289703145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861850721279694 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6672,0.40420152,0.45235361,82.2548,0.41843204,0.61157511,0.80508016,0.91938777,0.59199879,0.6041677,0.57613438,0.7202849,0.091219655,0.69378971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08193e-01 7.16849e-07 -5.22996e+00] (Cartesian), [-8.67251820e-07 -5.63235917e-07 -9.99993386e-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=11.667195231263257,0.4041986994630979,0.4523558881984727,82.25484922769387,0.5815681146957112,0.6115743915674612,0.19491999648566466,0.9193943810229319,0.5919980788457366,0.39583244799692724,0.5761409967901838,0.7202841837689276,0.9087804971976642,0.6937963208467568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.85511395e-17 -2.33039881e-17] [ 0.00000000e+00 -1.00000000e+00 1.13904815e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.667195231263257,0.4041986994630979,0.4523558881984727,82.25484922769387,0.5815681146957112,0.6115743915674612,0.19491999648566466,0.9193943810229319,0.5919980788457366,0.39583244799692724,0.5761409967901838,0.7202841837689276,0.9087804971976642,0.6937963208467568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861876674029045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.671,0.40419844,0.45228344,82.2521,0.41850945,0.61158751,0.80508179,0.91938317,0.59200049,0.60410259,0.57616542,0.72027412,0.091226637,0.69378951 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54264e-01 -8.83213e-07 -2.61542e+00] (Cartesian), [-1.55859851e-06 -1.93305115e-06 -5.00000200e-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=11.670961256963706,0.40419592040064395,0.45228494506932115,82.25212540936886,0.41850926053843784,0.6115857664752467,0.805081601671678,0.9193829715129667,0.5919987398970803,0.6041023989457632,0.5761652201865186,0.7202723790610295,0.09122644992364158,0.6937893088135605 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.05818468e-07 -9.99999857e-01 2.25526520e-09] [-9.99999705e-01 1.05818469e-07 2.44397664e-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=11.670961256963706,0.40419592040064395,0.45228494506932115,82.25212540936886,0.41850926053843784,0.6115857664752467,0.805081601671678,0.9193829715129667,0.5919987398970803,0.6041023989457632,0.5761652201865186,0.7202723790610295,0.09122644992364158,0.6937893088135605 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048618427434799875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6744,0.40420921,0.45222881,82.2505,0.41858444,0.61159776,0.80507756,0.91937879,0.59199951,0.6040434,0.57619388,0.72026489,0.091224079,0.69378478 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23831e+01 6.38317e-07 -5.23879e+00] (Cartesian), [-0.99999464 -0.99999437 -0.99999727] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.674440732180843,0.40420484166136905,0.4522281597153933,82.25051220451058,0.5814156953681306,0.6116032613571893,0.19492257205155475,0.9193815209502474,0.5920050057254114,0.39595673563726697,0.5761966085184411,0.7202703904997771,0.9087760567104441,0.6937875037317167 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.69444494e-16 1.64597833e-17] [ 0.00000000e+00 -1.00000000e+00 5.24898150e-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=11.674440732180843,0.40420484166136905,0.4522281597153933,82.25051220451058,0.5814156953681306,0.6116032613571893,0.19492257205155475,0.9193815209502474,0.5920050057254114,0.39595673563726697,0.5761966085184411,0.7202703904997771,0.9087760567104441,0.6937875037317167 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048618077477326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.678,0.40421305,0.45216647,82.2489,0.41866018,0.6116081,0.80507341,0.91937434,0.59199856,0.6039834,0.57622287,0.72025552,0.091221401,0.6937798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54505e-01 -2.56612e-07 -2.61628e+00] (Cartesian), [-1.98751104e-06 -2.09623598e-06 -4.99994227e-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=11.677953997376651,0.40421370547250496,0.4521709330898207,82.2488847674038,0.41866012168488465,0.6116060590964616,0.8050733508902672,0.9193801101274484,0.5919965162992895,0.6039833412282883,0.5762286462277255,0.7202534812488368,0.09122134698040575,0.6937855692770851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.38281177e-07 -1.00000021e+00 -3.34391147e-08] [-9.99999724e-01 3.38281176e-07 3.74911650e-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=11.677953997376651,0.40421370547250496,0.4521709330898207,82.2488847674038,0.41866012168488465,0.6116060590964616,0.8050733508902672,0.9193801101274484,0.5919965162992895,0.6039833412282883,0.5762286462277255,0.7202534812488368,0.09122134698040575,0.6937855692770851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861771669284344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6815,0.40422035,0.45211659,82.2472,0.4187367,0.61161853,0.8050693,0.91936981,0.59199763,0.60392256,0.57625241,0.72024602,0.091218626,0.6937746 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20361e+01 5.41175e-07 -2.62403e+00] (Cartesian), [-0.99999886 -0.99999864 -0.50000984] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.681501907245242,0.4042225289582424,0.4521132424010964,82.24724202895287,0.41873681086843484,0.6116197833835413,0.8050694181667704,0.9193599724211583,0.5919988801255882,0.6039226749280389,0.5762425771345097,0.720247268747163,0.09121874012506014,0.6937647623005829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.67897342e-17 2.81922014e-17] [0.00000000e+00 1.00000000e+00 1.16536494e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.681501907245242,0.4042225289582424,0.4521132424010964,82.24724202895287,0.41873681086843484,0.6116197833835413,0.8050694181667704,0.9193599724211583,0.5919988801255882,0.6039226749280389,0.5762425771345097,0.720247268747163,0.09121874012506014,0.6937647623005829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861734368945471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6851,0.40423274,0.45205433,82.2456,0.41881403,0.61162907,0.80506526,0.91936521,0.59199674,0.60386085,0.57628252,0.72023637,0.091215728,0.69376916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54738e-01 -4.33077e-07 -2.61722e+00] (Cartesian), [-4.36527247e-07 -6.19899353e-07 -4.99999880e-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=11.68508495365736,0.4042313275163303,0.4520550766805802,82.24558199795823,0.41881393865783867,0.6116285374549628,0.8050651687381517,0.9193653331534926,0.591996213566256,0.6038607602870287,0.5762826361514739,0.720235846116394,0.09121563647864567,0.693769281619171 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.66898114e-07 1.00000027e+00 2.68558044e-08] [ 1.00000003e+00 -1.66898114e-07 -8.14455833e-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=11.68508495365736,0.4042313275163303,0.4520550766805802,82.24558199795823,0.41881393865783867,0.6116285374549628,0.8050651687381517,0.9193653331534926,0.591996213566256,0.6038607602870287,0.5762826361514739,0.720235846116394,0.09121563647864567,0.693769281619171 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861695112243217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6887,0.40425368,0.45198354,82.2438,0.4189042,0.61164179,0.80505747,0.9193597,0.59199615,0.60379666,0.57630728,0.72022683,0.09122312,0.69377314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23984e+01 -8.66199e-08 -5.24254e+00] (Cartesian), [-0.99999636 -0.99999639 -0.99998845] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.68874044072454,0.40425271605232954,0.45198556237584786,82.24380968597227,0.5810957818816354,0.6116454186771088,0.19494251290253856,0.9193712518476582,0.5919997752639008,0.39620331770372147,0.5763188350061208,0.720230457198209,0.9087768618120365,0.6937846961267056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.48941706e-16 -9.14752790e-18] [ 0.00000000e+00 -1.00000000e+00 -1.60864218e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.68874044072454,0.40425271605232954,0.45198556237584786,82.24380968597227,0.5810957818816354,0.6116454186771088,0.19494251290253856,0.9193712518476582,0.5919997752639008,0.39620331770372147,0.5763188350061208,0.720230457198209,0.9087768618120365,0.6937846961267056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048617912441907135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6928,0.40424877,0.45190203,82.2421,0.41898924,0.61165526,0.80505961,0.91935517,0.5919972,0.60372609,0.57633806,0.72021656,0.09122619,0.69377279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16928e+01 -8.83789e-08 -7.37804e-03] (Cartesian), [-9.99999794e-01 -9.99999832e-01 -7.48193578e-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=11.692803982639493,0.40424899621048777,0.45190140886402863,82.24209924951525,0.5810107419574115,0.6116554455087069,0.19494037066105716,0.9193544252816366,0.5919973879976403,0.3962738941465797,0.5763373113287908,0.7202167494528369,0.9087737910852978,0.6937720428462621 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.49197085e-17 2.19396747e-17] [ 0.00000000e+00 -1.00000000e+00 1.55092365e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.692803982639493,0.40424899621048777,0.45190140886402863,82.24209924951525,0.5810107419574115,0.6116554455087069,0.19494037066105716,0.9193544252816366,0.5919973879976403,0.3962738941465797,0.5763373113287908,0.7202167494528369,0.9087737910852978,0.6937720428462621 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861750352517648 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6965,0.40425768,0.45184457,82.2404,0.41906915,0.61166611,0.80505578,0.91935033,0.59199642,0.6036616,0.57636997,0.72020647,0.091222961,0.6937666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20516e+01 3.74876e-08 -2.62600e+00] (Cartesian), [-0.9999986 -0.99999858 -0.50000774] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.696499581353553,0.4042576643013436,0.4518417342285961,82.2403859325606,0.41906915761213415,0.6116675207995832,0.8050557926138898,0.9193425926103689,0.5919978345791967,0.603661607486528,0.5763622305492451,0.7202078799514278,0.09122296915496865,0.6937588598776891 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.29293475e-07 -9.99999479e-01 8.23654265e-08] [-1.00000067e+00 -8.29293475e-07 -9.15770066e-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=11.696499581353553,0.4042576643013436,0.4518417342285961,82.2403859325606,0.41906915761213415,0.6116675207995832,0.8050557926138898,0.9193425926103689,0.5919978345791967,0.603661607486528,0.5763622305492451,0.7202078799514278,0.09122296915496865,0.6937588598776891 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861731027263578 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7003,0.40428878,0.45176619,82.2381,0.41917562,0.61168036,0.80504338,0.9193463,0.59199489,0.60359057,0.57639598,0.72019742,0.091219533,0.69377075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20555e+01 -5.29810e-07 -2.62649e+00] (Cartesian), [-0.99999428 -0.9999945 -0.50001063] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.700309441506816,0.4042859174086938,0.4517616244713512,82.2380670420303,0.41917550333870635,0.6116859758325879,0.8050432726257675,0.9193356647247428,0.5920005046796983,0.6035904607267599,0.5763853501439744,0.720203033934329,0.09121942115358479,0.6937601177321904 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.78827297e-07 -1.00000061e+00 -9.06907948e-08] [-9.99999344e-01 8.78827297e-07 9.36596834e-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=11.700309441506816,0.4042859174086938,0.4517616244713512,82.2380670420303,0.41917550333870635,0.6116859758325879,0.8050432726257675,0.9193356647247428,0.5920005046796983,0.6035904607267599,0.5763853501439744,0.720203033934329,0.09121942115358479,0.6937601177321904 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861687237287791 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7041,0.40429422,0.45169641,82.2363,0.41925735,0.61169144,0.80503972,0.91934127,0.5919942,0.60352411,0.57642919,0.72018701,0.091216072,0.69376402 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10768e-01 9.99787e-08 -5.23868e+00] (Cartesian), [-1.15894210e-06 -1.11668476e-06 -9.99986737e-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=11.704084680570734,0.40429450503468245,0.4517009225895947,82.23631366184671,0.5807426725988338,0.611690302461712,0.19496030585784474,0.9193545291970078,0.5919930618570213,0.39647591467908694,0.5764424496539611,0.7201858679341178,0.9087839486806127,0.6937772797711244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.67221364e-17 -3.28480893e-18] [ 0.00000000e+00 -1.00000000e+00 3.15944101e-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=11.704084680570734,0.40429450503468245,0.4517009225895947,82.23631366184671,0.5807426725988338,0.611690302461712,0.19496030585784474,0.9193545291970078,0.5919930618570213,0.39647591467908694,0.5764424496539611,0.7201858679341178,0.9087839486806127,0.6937772797711244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048619542602467425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.709,0.40427876,0.45156717,82.2322,0.41937026,0.61171591,0.80504968,0.91933585,0.5919968,0.60343326,0.5764609,0.72017377,0.091245416,0.69378417 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21007 2.36685 -2.62359] (Cartesian), [-1.00000194e+00 2.31895265e-06 -5.00002649e-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=11.708999028096375,0.40427707358316173,0.45156656396336936,82.23222417176319,0.41937238298162527,0.61171610314783,0.8050518069220131,0.9193331972712706,0.5919969904585543,0.6034353833977195,0.5764582507509661,0.7201739656338748,0.09124754315475549,0.6937815240618075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.97731849e-17 3.09057593e-18] [ 0.00000000e+00 1.00000000e+00 3.09057593e-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=11.708999028096375,0.40427707358316173,0.45156656396336936,82.23222417176319,0.41937238298162527,0.61171610314783,0.8050518069220131,0.9193331972712706,0.5919969904585543,0.6034353833977195,0.5764582507509661,0.7201739656338748,0.09124754315475549,0.6937815240618075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861970294725325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.713,0.40428584,0.45149834,82.2313,0.41945562,0.61172805,0.80504986,0.91933083,0.59199555,0.60335817,0.57649888,0.72016347,0.091243597,0.69377784 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17130e+01 6.50398e-07 -7.78350e-03] (Cartesian), [-9.99997016e-01 -9.99996741e-01 -1.18568030e-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=11.7130383019516,0.4042818424367819,0.4514959541109452,82.23126798710355,0.5805445160018907,0.6117311702142612,0.19495028204193202,0.9193296460225833,0.5919986731797016,0.3966419623659864,0.5764976970038453,0.7201665945885154,0.9087565403408344,0.6937766543506001 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.44143261e-18 1.07120312e-17] [ 0.00000000e+00 -1.00000000e+00 -2.01673366e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7130383019516,0.4042818424367819,0.4514959541109452,82.23126798710355,0.5805445160018907,0.6117311702142612,0.19495028204193202,0.9193296460225833,0.5919986731797016,0.3966419623659864,0.5764976970038453,0.7201665945885154,0.9087565403408344,0.6937766543506001 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861922353217535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7169,0.40428782,0.4514334,82.2294,0.41954034,0.61173951,0.80504649,0.91932551,0.59199503,0.60328839,0.57653428,0.72015253,0.091239772,0.69377022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24285e+01 -8.56793e-07 -5.24916e+00] (Cartesian), [-0.99999234 -0.99999271 -0.99999529] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.716944065581812,0.40429018838604736,0.45143352417657473,82.22944830688095,0.5804594822201274,0.6117469853477815,0.19495333167165896,0.919330226473086,0.5920025027576394,0.3967114295347413,0.5765389957446427,0.7201599998479224,0.9087600473992045,0.693774931807307 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.64567944e-07 9.99999282e-01 -9.05119363e-08] [ 1.00000038e+00 7.64567944e-07 6.99304117e-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=11.716944065581812,0.40429018838604736,0.45143352417657473,82.22944830688095,0.5804594822201274,0.6117469853477815,0.19495333167165896,0.919330226473086,0.5920025027576394,0.3967114295347413,0.5765389957446427,0.7201599998479224,0.9087600473992045,0.693774931807307 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862109347294849 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7216,0.40429634,0.45131211,82.2269,0.41965245,0.61176114,0.80504995,0.91931988,0.59199348,0.60320404,0.57656504,0.72014139,0.091255859,0.69378467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24335e+01 3.62149e-07 -5.24987e+00] (Cartesian), [-0.99999357 -0.99999342 -0.99999551] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.721628046292476,0.40429381743386616,0.45131267524099883,82.22693777060313,0.580347623618268,0.6117676443533819,0.19495012743918774,0.919324363401314,0.5919999859172789,0.3967960397405766,0.5765695227054173,0.7201478882862529,0.9087442173534499,0.6937891560293943 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.34005727e-08 9.99999788e-01 -8.45784344e-09] [ 9.99999682e-01 -7.34005727e-08 -2.38615214e-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=11.721628046292476,0.40429381743386616,0.45131267524099883,82.22693777060313,0.580347623618268,0.6117676443533819,0.19495012743918774,0.919324363401314,0.5919999859172789,0.3967960397405766,0.5765695227054173,0.7201478882862529,0.9087442173534499,0.6937891560293943 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862058544441772 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7256,0.4043034,0.45125196,82.2251,0.4197393,0.61177287,0.8050468,0.91931436,0.59199306,0.60313188,0.57660201,0.72013006,0.091251709,0.69377638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17256e+01 1.21239e-07 -7.99559e-03] (Cartesian), [-9.99997874e-01 -9.99997823e-01 -2.68180690e-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=11.725626031605774,0.4043019940525,0.45124901918983373,82.225075715123,0.5802607303044724,0.6117750173659409,0.1949532262067545,0.9193116795653529,0.5919952074077857,0.3968681493897253,0.5765993327268073,0.7201322160409254,0.9087483161858307,0.6937736938756696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.94410917e-17 -2.37673868e-17] [ 0.00000000e+00 1.00000000e+00 -8.67918977e-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=11.725626031605774,0.4043019940525,0.45124901918983373,82.225075715123,0.5802607303044724,0.6117750173659409,0.1949532262067545,0.9193116795653529,0.5919952074077857,0.3968681493897253,0.5765993327268073,0.7201322160409254,0.9087483161858307,0.6937736938756696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004862006184002678 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7297,0.40430702,0.45117948,82.2232,0.41982727,0.61178473,0.80504376,0.91930875,0.59199268,0.60305848,0.5766398,0.72011855,0.091247417,0.69376775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56267e-01 4.73006e-07 -2.62198e+00] (Cartesian), [-1.58000798e-06 -1.38052943e-06 -4.99989998e-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=11.729671335172068,0.40431010594622546,0.451184704537921,82.22319117640043,0.41982736729735814,0.6117832494654363,0.8050438594599811,0.9193187475593967,0.591991203522938,0.60305858171727,0.5766497987156709,0.720117067751691,0.09124751638720222,0.6937777540337986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.70402687e-07 1.00000046e+00 6.87726880e-08] [ 9.99999492e-01 -6.70402687e-07 -7.19423914e-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=11.729671335172068,0.40431010594622546,0.451184704537921,82.22319117640043,0.41982736729735814,0.6117832494654363,0.8050438594599811,0.9193187475593967,0.591991203522938,0.60305858171727,0.5766497987156709,0.720117067751691,0.09124751638720222,0.6937777540337986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861963789335627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7338,0.40433619,0.45110706,82.2213,0.41993813,0.61179866,0.80503173,0.91930415,0.59199127,0.60298048,0.5766731,0.72010843,0.091235049,0.69376266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56398e-01 2.20158e-07 -2.62250e+00] (Cartesian), [-1.32265398e-07 -3.94580659e-08 -5.00002591e-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=11.73379327682402,0.40433724553441475,0.45110605828999,82.22126469545398,0.41993817338358497,0.6117985789307836,0.8050317799252611,0.9193015555961312,0.5919911800746027,0.6029805273270684,0.5766705055675461,0.7201083421874435,0.09123509537816765,0.6937600696908961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.97802633e-17 -4.27317041e-18] [ 0.00000000e+00 1.00000000e+00 1.82399188e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.73379327682402,0.40433724553441475,0.45110605828999,82.22126469545398,0.41993817338358497,0.6117985789307836,0.8050317799252611,0.9193015555961312,0.5919911800746027,0.6029805273270684,0.5766705055675461,0.7201083421874435,0.09123509537816765,0.6937600696908961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861907878077693 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7379,0.40434831,0.4510432,82.2193,0.42002847,0.61181082,0.8050289,0.91929831,0.59199101,0.60290449,0.57671259,0.7200965,0.091230421,0.69375332 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17379e+01 3.61613e-07 -8.22635e-03] (Cartesian), [-9.99996888e-01 -9.99996735e-01 -3.58605951e-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=11.737937740820119,0.40434523537810174,0.45104042643849296,82.2193326731513,0.5799716066096336,0.6118140047139626,0.19497117190297614,0.9192947206485826,0.5919941989954141,0.3970955882813248,0.5767090045237158,0.7200996899126753,0.9087696551919751,0.6937497309330951 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.48803515e-17 -9.12033682e-18] [ 0.00000000e+00 -1.00000000e+00 4.75745099e-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=11.737937740820119,0.40434523537810174,0.45104042643849296,82.2193326731513,0.5799716066096336,0.6118140047139626,0.19497117190297614,0.9192947206485826,0.5919941989954141,0.3970955882813248,0.5767090045237158,0.7200996899126753,0.9087696551919751,0.6937497309330951 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861850169874627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7421,0.40435697,0.45097555,82.2174,0.42012006,0.61182312,0.8050262,0.91929235,0.59199082,0.60282712,0.57675298,0.72008436,0.091225653,0.69374363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17421e+01 6.39725e-07 -8.29419e-03] (Cartesian), [-9.99997465e-01 -9.99997196e-01 -2.33065879e-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=11.742134106131214,0.40435315904506525,0.45097406669188805,82.21737561255738,0.5798800730508844,0.6118257902767772,0.19497393914604846,0.9192921182926455,0.5919934905957518,0.3971730126710782,0.576752742357437,0.7200870253334066,0.9087744820644139,0.6937433980821999 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.16248266e-17 1.80286063e-17] [ 0.00000000e+00 1.00000000e+00 1.10897124e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.742134106131214,0.40435315904506525,0.45097406669188805,82.21737561255738,0.5798800730508844,0.6118257902767772,0.19497393914604846,0.9192921182926455,0.5919934905957518,0.3971730126710782,0.576752742357437,0.7200870253334066,0.9087744820644139,0.6937433980821999 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861687561187746 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7463,0.4043486,0.450942,82.2149,0.42019616,0.61183117,0.80502379,0.91928592,0.59199011,0.60275756,0.57680147,0.72007161,0.091202082,0.69371064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56876e-01 2.74996e-07 -2.62432e+00] (Cartesian), [-1.46030414e-06 -1.34450700e-06 -5.00008119e-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=11.746261368619514,0.40435130747912484,0.45093991116802,82.21492261021224,0.42019621300081955,0.6118297697203454,0.8050238439534869,0.9192777980512581,0.5919887109268338,0.602757618411036,0.5767933500074458,0.7200702055902928,0.09120214027129021,0.6937025179213028 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.85818128e-07 -9.99999338e-01 5.17626413e-08] [-9.99999606e-01 -1.85818128e-07 1.27411813e-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=11.746261368619514,0.40435130747912484,0.45093991116802,82.21492261021224,0.42019621300081955,0.6118297697203454,0.8050238439534869,0.9192777980512581,0.5919887109268338,0.602757618411036,0.5767933500074458,0.7200702055902928,0.09120214027129021,0.6937025179213028 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861574531873757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7505,0.40434875,0.45089996,82.2134,0.42027246,0.61183932,0.8050235,0.91927952,0.59198953,0.60268489,0.57685089,0.72005882,0.091176172,0.69367591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17505e+01 3.51299e-07 -8.58149e-03] (Cartesian), [-9.99996673e-01 -9.99996526e-01 -2.04015460e-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=11.75054162746757,0.4043456211073814,0.4508973816471446,82.2133921966386,0.5797276102405576,0.6118427207996238,0.194976570400274,0.9192774840062585,0.5919929333579919,0.39731518886851996,0.5768488506401446,0.7200622197179469,0.9088239016043209,0.6936738716058122 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.28983485e-16 -1.84185674e-17] [ 0.00000000e+00 -1.00000000e+00 2.39811428e-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=11.75054162746757,0.4043456211073814,0.4508973816471446,82.2133921966386,0.5797276102405576,0.6118427207996238,0.194976570400274,0.9192774840062585,0.5919929333579919,0.39731518886851996,0.5768488506401446,0.7200622197179469,0.9088239016043209,0.6936738716058122 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861511355984342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7549,0.40435053,0.45082476,82.2114,0.42036823,0.61185214,0.80502115,0.91927319,0.59198954,0.60260301,0.57689415,0.72004596,0.091170908,0.69366512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24692e+01 -6.46662e-07 -5.25966e+00] (Cartesian), [-0.99999983 -1.0000001 -0.99998354] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.754906846091053,0.4043532890379167,0.45082853449721905,82.21135493763062,0.5796316377647796,0.611852173258902,0.1949787174163023,0.9192896471468512,0.5919895791142444,0.3973968542525955,0.5769106095599428,0.7200459968503747,0.9088289557804013,0.6936815774572187 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.96837962e-18 -6.17229052e-18] [ 0.00000000e+00 1.00000000e+00 -3.57214309e-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=11.754906846091053,0.4043532890379167,0.45082853449721905,82.21135493763062,0.5796316377647796,0.611852173258902,0.1949787174163023,0.9192896471468512,0.5919895791142444,0.3973968542525955,0.5769106095599428,0.7200459968503747,0.9088289557804013,0.6936815774572187 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861446277719756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7593,0.4043608,0.45075812,82.2093,0.42046542,0.61186513,0.80501895,0.91926673,0.59198963,0.60251954,0.57693846,0.72003286,0.091165464,0.6936539 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24739e+01 -2.62784e-07 -5.26095e+00] (Cartesian), [-0.99999653 -0.99999664 -0.99999403] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.759330634648101,0.404360849717717,0.45075887836243406,82.209290365341,0.5795345224572783,0.6118685512340742,0.19498099343540173,0.9192727005288153,0.5919930513014016,0.39748040261572365,0.5769444301968814,0.7200362743825224,0.9088344805439106,0.6936598760005916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.57574145e-16 -2.37207836e-17] [ 0.00000000e+00 -1.00000000e+00 -1.89532380e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.759330634648101,0.404360849717717,0.45075887836243406,82.209290365341,0.5795345224572783,0.6118685512340742,0.19498099343540173,0.9192727005288153,0.5919930513014016,0.39748040261572365,0.5769444301968814,0.7200362743825224,0.9088344805439106,0.6936598760005916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861585595341848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7645,0.40435208,0.45065239,82.2089,0.4205737,0.61188551,0.8050327,0.91925746,0.59198895,0.60240871,0.57699347,0.72001901,0.091172925,0.69365314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21219e+01 1.31901e-07 -2.63526e+00] (Cartesian), [-0.9999971 -0.99999705 -0.50000547] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.764501633174222,0.4043527954148908,0.45065018105110477,82.20888902213528,0.4205737236880597,0.6118884393493749,0.8050327231607526,0.9192519880337464,0.5919918748681061,0.6024087368119945,0.5769879931232516,0.7200219328822155,0.09117295320751244,0.6936476639589333 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.25243151e-07 -1.00000045e+00 -5.34022834e-08] [-9.99999837e-01 4.25243151e-07 3.59092549e-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=11.764501633174222,0.4043527954148908,0.45065018105110477,82.20888902213528,0.4205737236880597,0.6118884393493749,0.8050327231607526,0.9192519880337464,0.5919918748681061,0.6024087368119945,0.5769879931232516,0.7200219328822155,0.09117295320751244,0.6936476639589333 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861516432997401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7691,0.40435547,0.45057821,82.2068,0.42067397,0.6118989,0.80503085,0.9192507,0.5919892,0.60232172,0.5770401,0.72000537,0.091167087,0.69364102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.57614e-01 6.83366e-07 -2.62723e+00] (Cartesian), [-1.99396810e-06 -1.70677528e-06 -5.00002198e-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=11.76905231016129,0.40436009421442964,0.4505787742591383,82.20677103986645,0.4206741155591007,0.6118970453989521,0.8050309940798708,0.9192485040311076,0.5919873525178587,0.6023218672810677,0.577037903177952,0.7200035167226404,0.09116723023823944,0.6936388208016555 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.66458723e-07 1.00000005e+00 1.30989841e-08] [ 9.99999809e-01 -1.66458723e-07 -2.18651755e-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=11.76905231016129,0.40436009421442964,0.4505787742591383,82.20677103986645,0.4206741155591007,0.6118970453989521,0.8050309940798708,0.9192485040311076,0.5919873525178587,0.6023218672810677,0.577037903177952,0.7200035167226404,0.09116723023823944,0.6936388208016555 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048617018615944195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7746,0.40435344,0.45044418,82.2017,0.42080857,0.61192557,0.80504157,0.91924124,0.59198982,0.6022046,0.57708516,0.71998974,0.091196243,0.69365723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17746e+01 -6.29431e-07 -9.00084e-03] (Cartesian), [-9.99997105e-01 -9.99997369e-01 -4.84827553e-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=11.77463248195359,0.4043549485811619,0.4504392402295798,82.20165567815572,0.5791912936454078,0.6119283358363128,0.19495829440871906,0.9192363907296963,0.591992585462253,0.3977952719024905,0.5770803156522171,0.7199925053738176,0.9088036251943157,0.6936523812510866 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.52892316e-07 -9.99999818e-01 3.27037892e-08] [-1.00000033e+00 -3.52892316e-07 -4.14458408e-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=11.77463248195359,0.4043549485811619,0.4504392402295798,82.20165567815572,0.5791912936454078,0.6119283358363128,0.19495829440871906,0.9192363907296963,0.591992585462253,0.3977952719024905,0.5770803156522171,0.7199925053738176,0.9088036251943157,0.6936523812510866 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861939165531088 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7804,0.40433262,0.4502988,82.1997,0.42092436,0.61194987,0.80505791,0.91923204,0.59199344,0.60209132,0.57713637,0.7199733,0.091212553,0.69366225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58000e-01 -4.59135e-07 -2.62806e+00] (Cartesian), [-1.47916363e-06 -1.67194878e-06 -4.99992138e-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=11.780371749893913,0.404331743761863,0.45030342416570573,82.19974119181053,0.4209242607874554,0.6119482904694817,0.8050578095647829,0.9192398975410898,0.5919918616633697,0.6020912237805625,0.577144227800322,0.7199717283871172,0.09121245689340987,0.6936701134214507 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.55837548e-07 -1.00000023e+00 -2.96860245e-08] [-9.99999862e-01 2.55837548e-07 2.40682561e-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=11.780371749893913,0.404331743761863,0.45030342416570573,82.19974119181053,0.4209242607874554,0.6119482904694817,0.8050578095647829,0.9192398975410898,0.5919918616633697,0.6020912237805625,0.577144227800322,0.7199717283871172,0.09121245689340987,0.6936701134214507 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048618633312495245 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7851,0.40434107,0.45022953,82.1975,0.42102974,0.61196391,0.8050567,0.91922477,0.59199403,0.60199845,0.5771869,0.71995875,0.091206169,0.69364868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25014e+01 2.89068e-07 -5.26646e+00] (Cartesian), [-0.99999701 -0.99999689 -0.99999809] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.785133766760088,0.4043385087640962,0.4502290932775272,82.19751353994776,0.5789703234521755,0.6119669612214858,0.19494335744266988,0.9192266797484363,0.5919970733553281,0.39800161224611036,0.5771888063622665,0.7199618006433621,0.9087938914170995,0.6936505850357375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.36623795e-19 4.26934000e-18] [ 0.00000000e+00 -1.00000000e+00 9.02788290e-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=11.785133766760088,0.4043385087640962,0.4502290932775272,82.19751353994776,0.5789703234521755,0.6119669612214858,0.19494335744266988,0.9192266797484363,0.5919970733553281,0.39800161224611036,0.5771888063622665,0.7199618006433621,0.9087938914170995,0.6936505850357375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048617850215029864 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.79,0.40434266,0.45015267,82.1953,0.42113696,0.61197819,0.8050557,0.91921734,0.59199472,0.60190351,0.57723878,0.71994388,0.091199585,0.69363461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58336e-01 2.97711e-07 -2.62934e+00] (Cartesian), [-1.26956826e-06 -1.14466897e-06 -4.99998919e-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=11.789968878321323,0.40434514457230364,0.4501537127343191,82.19525020930026,0.4211370260875107,0.6119769840549578,0.8050557597783622,0.9192184251572619,0.5919935146282975,0.601903575018754,0.5772398635363056,0.7199426772791095,0.09119964735448276,0.693635691310214 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.53943453e-16 -6.55072797e-18] [ 0.00000000e+00 -1.00000000e+00 -1.34896219e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.789968878321323,0.40434514457230364,0.4501537127343191,82.19525020930026,0.4211370260875107,0.6119769840549578,0.8050557597783622,0.9192184251572619,0.5919935146282975,0.601903575018754,0.5772398635363056,0.7199426772791095,0.09119964735448276,0.693635691310214 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861703810088565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7949,0.40435273,0.45007588,82.1929,0.42124608,0.6119927,0.80505488,0.91920974,0.59199553,0.60180645,0.57729208,0.71992868,0.091192738,0.69361999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58506e-01 -4.34397e-07 -2.62998e+00] (Cartesian), [-9.29099782e-07 -1.11126443e-06 -4.99999456e-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=11.794879726287116,0.4043516336425134,0.45007727706174727,82.19294879660023,0.42124598473242336,0.6119916798367131,0.8050547862183308,0.9192102834333005,0.5919945127638027,0.601806356798096,0.5772926245877155,0.7199276569526252,0.09119264725843121,0.6936205343553175 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.75855604e-16 2.50455606e-17] [ 0.00000000e+00 1.00000000e+00 -1.40551546e-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=11.794879726287116,0.4043516336425134,0.45007727706174727,82.19294879660023,0.42124598473242336,0.6119916798367131,0.8050547862183308,0.9192102834333005,0.5919945127638027,0.601806356798096,0.5772926245877155,0.7199276569526252,0.09119264725843121,0.6936205343553175 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861620577372763 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7999,0.40435936,0.44999534,82.1906,0.42135728,0.61200748,0.80505433,0.91920195,0.59199647,0.60170706,0.57734684,0.71991314,0.091185791,0.6936049 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58682e-01 -5.14631e-07 -2.63059e+00] (Cartesian), [-1.46114565e-06 -1.67686181e-06 -4.99992382e-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=11.799870128595517,0.4043579857310427,0.44999962097761576,82.19061077057917,0.421357174628316,0.6120059069210382,0.8050542255575555,0.9192095650674592,0.5919948967591953,0.6017069540388043,0.5773544607775052,0.7199115711829001,0.09118568317734119,0.6936125140159666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.79236092e-07 -9.99999272e-01 1.04389629e-07] [-1.00000068e+00 -9.79236092e-07 -1.01455251e-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=11.799870128595517,0.4043579857310427,0.44999962097761576,82.19061077057917,0.421357174628316,0.6120059069210382,0.8050542255575555,0.9192095650674592,0.5919948967591953,0.6017069540388043,0.5773544607775052,0.7199115711829001,0.09118568317734119,0.6936125140159666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861667810047302 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8056,0.40438436,0.44985431,82.1873,0.42152481,0.61202888,0.80505628,0.91919414,0.59199877,0.60157952,0.57739438,0.71989606,0.091205585,0.69362073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58882e-01 -1.86053e-07 -2.63102e+00] (Cartesian), [-2.07573497e-06 -2.15367943e-06 -4.99993117e-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=11.805554020696988,0.4043849871285272,0.4498589124567747,82.18729959878476,0.42152477216443407,0.6120267636710066,0.8050562442093475,0.9192010275081715,0.5919966547272155,0.6015794860046149,0.5774012628618121,0.7198939473514196,0.09120554612706096,0.6936276159758799 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.05991929e-16 3.43392100e-17] [ 0.00000000e+00 1.00000000e+00 -7.29415339e-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=11.805554020696988,0.4043849871285272,0.4498589124567747,82.18729959878476,0.42152477216443407,0.6120267636710066,0.8050562442093475,0.9192010275081715,0.5919966547272155,0.6015794860046149,0.5774012628618121,0.7198939473514196,0.09120554612706096,0.6936276159758799 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861577849664296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8107,0.40438755,0.44977859,82.1849,0.42164031,0.61204417,0.80505627,0.91918591,0.592,0.60147518,0.57745243,0.71987975,0.091198131,0.69360435 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25288e+01 -9.16734e-07 -5.27298e+00] (Cartesian), [-1.00000026 -1.00000065 -0.99999652] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.810715110394373,0.40439100093122854,0.449778939265326,82.18487019981299,0.5783594972212631,0.612043713752588,0.1949435369914581,0.9191893909792384,0.5919995457433722,0.3985246263043951,0.577455909669615,0.7198792972988914,0.9088016767250555,0.693607834815753 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.52625289e-17 2.61370366e-17] [ 0.00000000e+00 -1.00000000e+00 -8.85142335e-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=11.810715110394373,0.40439100093122854,0.449778939265326,82.18487019981299,0.5783594972212631,0.612043713752588,0.1949435369914581,0.9191893909792384,0.5919995457433722,0.3985246263043951,0.577455909669615,0.7198792972988914,0.9088016767250555,0.693607834815753 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048614849209173035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.816,0.40439235,0.44969533,82.1824,0.42175814,0.61205975,0.80505651,0.91917751,0.59200137,0.60136824,0.57751222,0.71986305,0.091190417,0.69358738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59243e-01 7.53750e-07 -2.63239e+00] (Cartesian), [-1.71890631e-06 -1.40342011e-06 -4.99996462e-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=11.815965804350396,0.4043968233333555,0.44969767992176135,82.18239797800938,0.4217582966477168,0.6120581895743136,0.8050566676233004,0.9191810473509983,0.5919998137169382,0.6013683933371987,0.5775157626248502,0.719861489650758,0.09119057517871956,0.6935909161049201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.81651281e-07 -9.99999852e-01 4.46311102e-08] [-1.00000069e+00 -5.81651281e-07 -7.76799628e-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=11.815965804350396,0.4043968233333555,0.44969767992176135,82.18239797800938,0.4217582966477168,0.6120581895743136,0.8050566676233004,0.9191810473509983,0.5919998137169382,0.6013683933371987,0.5775157626248502,0.719861489650758,0.09119057517871956,0.6935909161049201 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861388804482227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8213,0.40440561,0.44961214,82.1799,0.42187841,0.61207564,0.80505704,0.91916889,0.59200291,0.60125854,0.57757382,0.71984593,0.091182467,0.69356977 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25401e+01 6.56330e-07 -5.27591e+00] (Cartesian), [-0.99999794 -0.99999767 -0.99998694] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.821310095933732,0.40440245494978777,0.44961504796776575,82.1798789875333,0.5781217287068894,0.6120778312426913,0.19494309874286106,0.9191819441420666,0.5920051010900265,0.3987416021921134,0.5775868817993162,0.7198481266532692,0.90881767030834,0.693582822526071 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.13287416e-16 1.09645775e-18] [0.00000000e+00 1.00000000e+00 8.03535165e-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=11.821310095933732,0.40440245494978777,0.44961504796776575,82.1798789875333,0.5781217287068894,0.6120778312426913,0.19494309874286106,0.9191819441420666,0.5920051010900265,0.3987416021921134,0.5775868817993162,0.7198481266532692,0.90881767030834,0.693582822526071 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004861289348617204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8268,0.40440356,0.44952988,82.1773,0.42200124,0.61209184,0.80505787,0.91916003,0.59200461,0.60114593,0.57763733,0.71982838,0.091174267,0.69355149 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59630e-01 6.13002e-07 -2.63382e+00] (Cartesian), [-2.06469063e-06 -1.80835629e-06 -5.00001923e-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=11.826752201933608,0.40440788409204426,0.4495309838473689,82.17731109153404,0.4220013639265212,0.6120899060760385,0.8050579979243131,0.9191581102993787,0.5920026692677345,0.6011460593780056,0.577635404421432,0.7198264398654133,0.09117439539266248,0.6935495633560196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.16291844e-16 -6.06792817e-18] [ 0.00000000e+00 -1.00000000e+00 1.18605811e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.826752201933608,0.40440788409204426,0.4495309838473689,82.17731109153404,0.4220013639265212,0.6120899060760385,0.8050579979243131,0.9191581102993787,0.5920026692677345,0.6011460593780056,0.577635404421432,0.7198264398654133,0.09117439539266248,0.6935495633560196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048611863579311725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8323,0.40440996,0.4494477,82.1747,0.42212675,0.61210839,0.80505903,0.91915094,0.59200649,0.60103027,0.57770284,0.71981036,0.09116581,0.69353251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.27595 -2.39255 -2.63957] (Cartesian), [-3.61367343e-06 -9.99996146e-01 -5.00006523e-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=11.832296698220897,0.40441309531596986,0.44944541981334696,82.17469184609767,0.422130487722822,0.6121085068471859,0.8050627604696168,0.9191444157440058,0.5920066051131132,0.6010339994142126,0.5776963186774846,0.7198104807257482,0.09116954417362994,0.6935259884872429 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.84136438e-08 -1.00000049e+00 -2.84541341e-08] [-1.00000053e+00 -2.84136439e-08 -3.44314560e-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=11.832296698220897,0.40441309531596986,0.44944541981334696,82.17469184609767,0.422130487722822,0.6121085068471859,0.8050627604696168,0.9191444157440058,0.5920066051131132,0.6010339994142126,0.5776963186774846,0.7198104807257482,0.09116954417362994,0.6935259884872429 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00486106327812439 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8379,0.40441294,0.44937024,82.173,0.42224946,0.61212352,0.80506158,0.91914248,0.59200829,0.60091352,0.57777384,0.71979186,0.09114963,0.69350584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18379e+01 3.77379e-07 -1.00592e-02] (Cartesian), [-9.99997127e-01 -9.99996969e-01 -1.46274651e-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=11.837938161335071,0.4044135854568979,0.44936813852224405,82.17299170687073,0.5777506158285896,0.6121264695682411,0.19493849879888836,0.9191410202749708,0.5920112469645085,0.39908655728796694,0.5777723785040352,0.7197948150874685,0.9088504489881086,0.6935043782417858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.67782779e-16 -9.32759411e-18] [ 0.00000000e+00 -1.00000000e+00 -2.05927769e-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=11.837938161335071,0.4044135854568979,0.44936813852224405,82.17299170687073,0.5777506158285896,0.6121264695682411,0.19493849879888836,0.9191410202749708,0.5920112469645085,0.39908655728796694,0.5777723785040352,0.7197948150874685,0.9088504489881086,0.6935043782417858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00486095281882021 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8437,0.40441754,0.44927683,82.1703,0.42238086,0.61214079,0.80506345,0.91913286,0.59201057,0.60079117,0.57784373,0.71977285,0.091140603,0.69348535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25641e+01 1.70255e-07 -5.28227e+00] (Cartesian), [-1.00000355 -1.00000348 -0.99999021] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.843703728153917,0.40441831313121396,0.44927929672809236,82.17026596255117,0.5776191725185831,0.6121372789153803,0.19493658509936593,0.9191426419803521,0.5920070533940849,0.39920886180738213,0.5778535145044112,0.7197693388839039,0.9088594320465191,0.6934951339195026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.31164972e-07 -9.99999414e-01 5.61058833e-08] [-9.99999891e-01 -3.31164972e-07 -1.35737754e-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=11.843703728153917,0.40441831313121396,0.44927929672809236,82.17026596255117,0.5776191725185831,0.6121372789153803,0.19493658509936593,0.9191426419803521,0.5920070533940849,0.39920886180738213,0.5778535145044112,0.7197693388839039,0.9088594320465191,0.6934951339195026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004860838298166107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8496,0.40441871,0.44918816,82.1675,0.42251544,0.61215847,0.80506572,0.91912294,0.59201306,0.60066519,0.577916,0.7197533,0.091131292,0.69346405 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60394e-01 -7.44576e-07 -2.63683e+00] (Cartesian), [-2.53988928e-07 -5.64731083e-07 -4.99998817e-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=11.849587889624386,0.40442277872667454,0.44918869499513536,82.1674797368717,0.42251528510412173,0.6121580565401452,0.8050655608917705,0.9191241250280342,0.592012650209419,0.6006650389710187,0.5779171806438099,0.7197528934085138,0.09113113710777504,0.6934652308589417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.93961536e-07 9.99999874e-01 -3.79514695e-08] [ 1.00000058e+00 4.93961535e-07 6.59973040e-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=11.849587889624386,0.40442277872667454,0.44918869499513536,82.1674797368717,0.42251528510412173,0.6121580565401452,0.8050655608917705,0.9191241250280342,0.592012650209419,0.6006650389710187,0.5779171806438099,0.7197528934085138,0.09113113710777504,0.6934652308589417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004860406649775958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8553,0.40441828,0.44918307,82.1653,0.42263042,0.61216807,0.80506937,0.9191221,0.59201271,0.60054716,0.57802386,0.7197343,0.091077341,0.69339268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60631e-01 -4.46575e-07 -2.63805e+00] (Cartesian), [-1.96958259e-06 -2.15586784e-06 -4.99992805e-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=11.85525303262341,0.4044223082463976,0.44918833158409693,82.1653260940462,0.4226303298615752,0.612166004268776,0.8050692793538141,0.9191292951857715,0.5920106498896023,0.6005470648864615,0.5780310582455062,0.7197322407924409,0.09107724778381358,0.6933998747783925 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.76819142e-07 1.00000052e+00 5.51385566e-08] [ 9.99999982e-01 -3.76819142e-07 -2.41805177e-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=11.85525303262341,0.4044223082463976,0.44918833158409693,82.1653260940462,0.4226303298615752,0.612166004268776,0.8050692793538141,0.9191292951857715,0.5920106498896023,0.6005470648864615,0.5780310582455062,0.7197322407924409,0.09107724778381358,0.6933998747783925 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004860283409549075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8614,0.40442949,0.44909539,82.1624,0.42277248,0.6121867,0.80507252,0.91911157,0.59201571,0.60041277,0.57810157,0.71971355,0.091067488,0.6933697 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22222e+01 5.75693e-07 -2.64958e+00] (Cartesian), [-0.99999753 -0.99999729 -0.50000488] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.86140368640704,0.404426268397127,0.44909355865280104,82.16240179790219,0.42277260032107966,0.6121892979676762,0.8050726374108427,0.9191066883164614,0.5920183021523415,0.6004128872375333,0.5780966864814951,0.7197161426558889,0.09106760786437944,0.6933648242950623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.67683766e-09 -1.00000013e+00 -8.04364601e-09] [-1.00000014e+00 -1.67683769e-09 -8.39666975e-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=11.86140368640704,0.404426268397127,0.44909355865280104,82.16240179790219,0.42277260032107966,0.6121892979676762,0.8050726374108427,0.9191066883164614,0.5920183021523415,0.6004128872375333,0.5780966864814951,0.7197161426558889,0.09106760786437944,0.6933648242950623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004860096463294364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8676,0.40443729,0.44900401,82.1596,0.42291588,0.61220533,0.8050743,0.91909851,0.59201865,0.60027102,0.5781822,0.71969228,0.091055987,0.69334394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25897e+01 5.39143e-07 -5.29024e+00] (Cartesian), [-0.99999822 -0.999998 -0.99999519] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.867637624608552,0.40443866808812085,0.449004057097809,82.15960992476862,0.577084237281938,0.6122072196082653,0.1949258147043415,0.9191033193304692,0.592020542025329,0.3997290894610146,0.5781870069074666,0.7196941719485355,0.9089441249857902,0.6933487522788426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.46543076e-07 9.99999884e-01 1.88048645e-09] [ 9.99999673e-01 -1.46543076e-07 -2.89756545e-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=11.867637624608552,0.40443866808812085,0.449004057097809,82.15960992476862,0.577084237281938,0.6122072196082653,0.1949258147043415,0.9191033193304692,0.592020542025329,0.3997290894610146,0.5781870069074666,0.7196941719485355,0.9089441249857902,0.6933487522788426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004859802912055912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8738,0.40442824,0.44896326,82.1597,0.4230285,0.6122149,0.80507805,0.91908939,0.59202003,0.60014799,0.57827662,0.71967086,0.091003452,0.6932793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.22435e-01 -3.02275e-07 -5.28170e+00] (Cartesian), [-8.98081944e-07 -1.02397525e-06 -9.99987555e-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=11.873790071180812,0.40442707359257035,0.44896729769837723,82.15973052167269,0.5769714348925623,0.6122139343384365,0.19492188599430593,0.9191018346449147,0.5920190679196404,0.3998519451190009,0.5782890685611335,0.7196698944254882,0.9089964845922114,0.6932917458105405 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.48259445e-08 -1.00000008e+00 -2.04978672e-09] [-1.00000014e+00 -4.48259446e-08 -1.14875062e-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=11.873790071180812,0.40442707359257035,0.44896729769837723,82.15973052167269,0.5769714348925623,0.6122139343384365,0.19492188599430593,0.9191018346449147,0.5920190679196404,0.3998519451190009,0.5782890685611335,0.7196698944254882,0.9089964845922114,0.6932917458105405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004859689753464342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8806,0.40443244,0.44884938,82.1558,0.42319857,0.61223769,0.80508156,0.91907747,0.59202443,0.59999326,0.57836176,0.71964756,0.091000084,0.6932609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.61486e-01 -1.11942e-07 -2.64168e+00] (Cartesian), [-1.72680877e-06 -1.77340365e-06 -4.99998391e-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=11.880556645423436,0.4044343817384832,0.448851663312049,82.15580664259133,0.42319854876990814,0.6122359436002012,0.8050815344691472,0.9190790781482421,0.5920226814723923,0.5999932415663054,0.5783633741098881,0.7196458107138497,0.09100006115624959,0.6932625097132563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.46207667e-17 -8.47435482e-18] [ 0.00000000e+00 -1.00000000e+00 -1.56767028e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.880556645423436,0.4044343817384832,0.448851663312049,82.15580664259133,0.42319854876990814,0.6122359436002012,0.8050815344691472,0.9190790781482421,0.5920226814723923,0.5999932415663054,0.5783633741098881,0.7196458107138497,0.09100006115624959,0.6932625097132563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004859428348884451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8871,0.40443001,0.44878902,82.1538,0.42333874,0.61225422,0.80508987,0.91906793,0.59202785,0.59984405,0.57846656,0.71962351,0.090977686,0.69321979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18871e+01 -3.55538e-08 -1.10415e-02] (Cartesian), [-9.99996092e-01 -9.99996107e-01 -4.35439567e-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=11.887148324251779,0.40442838716362123,0.4487856776197998,82.15384398337503,0.5766612480777704,0.6122581255612884,0.1949101184769783,0.9190635755021681,0.5920317528401837,0.40015594696911044,0.578462202000755,0.7196274102433469,0.9090223064203647,0.6932154319288872 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.38902501e-17 2.01581812e-17] [ 0.00000000e+00 -1.00000000e+00 -1.23074485e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.887148324251779,0.40442838716362123,0.4487856776197998,82.15384398337503,0.5766612480777704,0.6122581255612884,0.1949101184769783,0.9190635755021681,0.5920317528401837,0.40015594696911044,0.578462202000755,0.7196274102433469,0.9090223064203647,0.6932154319288872 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00485933112850719 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8944,0.4044172,0.44868173,82.1527,0.42349877,0.61227445,0.80510047,0.91905677,0.59203125,0.59968103,0.57856833,0.71959917,0.090959213,0.69318441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30909 2.40515 -2.64924] (Cartesian), [-9.99996483e-01 -3.20731879e-06 -5.00007165e-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=11.894399172314277,0.40441995245886186,0.44867882627577654,82.15271835180062,0.42349541015549774,0.6122746020222232,0.8050971035488366,0.9190496004183821,0.5920314038041343,0.5996776652341148,0.5785611642685258,0.7195993248940709,0.090955850817679,0.6931772426124654 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.16365543e-16 -2.92748707e-17] [ 0.00000000e+00 1.00000000e+00 2.06187762e-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=11.894399172314277,0.40441995245886186,0.44867882627577654,82.15271835180062,0.42349541015549774,0.6122746020222232,0.8050971035488366,0.9190496004183821,0.5920314038041343,0.5996776652341148,0.5785611642685258,0.7195993248940709,0.090955850817679,0.6931772426124654 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004859173790034919 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9015,0.40441961,0.44857371,82.1493,0.42366874,0.61229659,0.80510728,0.91904376,0.5920363,0.59951445,0.5786672,0.71957378,0.090946967,0.69315457 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19015e+01 7.07966e-07 -1.11357e-02] (Cartesian), [-9.99996100e-01 -9.99995806e-01 -5.59027700e-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=11.901549296896345,0.4044214502741773,0.44856894988138535,82.1493137476318,0.576331405777988,0.6123006382359253,0.19489286969480923,0.9190381718712783,0.592040345240616,0.4004856958278282,0.5786616053900719,0.7195778315468508,0.9090531799795378,0.693148981807425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.11703241e-16 -1.63441750e-17] [ 0.00000000e+00 -1.00000000e+00 -2.46638724e-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=11.901549296896345,0.4044214502741773,0.44856894988138535,82.1493137476318,0.576331405777988,0.6123006382359253,0.19489286969480923,0.9190381718712783,0.592040345240616,0.4004856958278282,0.5786616053900719,0.7195778315468508,0.9090531799795378,0.693148981807425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004859214449527521 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9099,0.40446183,0.44835809,82.1408,0.42392261,0.61234223,0.80510521,0.91902385,0.59204467,0.59929893,0.5787568,0.71954711,0.091014372,0.69319247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.62520e-01 4.35935e-07 -2.64521e+00] (Cartesian), [-1.46164248e-06 -1.28064663e-06 -4.99993489e-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=11.909869552609011,0.404460505736706,0.4483622985200402,82.14080463178752,0.42392270120407805,0.6123408581631737,0.8051052981590437,0.9190303642575448,0.592043297636135,0.5992990161709864,0.5787633080152916,0.7195457371144469,0.09101446285444663,0.6931989833634393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.29217210e-17 -8.02390686e-18] [ 0.00000000e+00 1.00000000e+00 1.37906120e-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=11.909869552609011,0.404460505736706,0.4483622985200402,82.14080463178752,0.42392270120407805,0.6123408581631737,0.8051052981590437,0.9190303642575448,0.592043297636135,0.5992990161709864,0.5787633080152916,0.7195457371144469,0.09101446285444663,0.6931989833634393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004858984693627918 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9174,0.40445903,0.44826892,82.137,0.42409646,0.61236445,0.80511629,0.91901074,0.59205108,0.59911803,0.57887527,0.71951931,0.090995657,0.69315033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19174e+01 -6.73355e-07 -1.18733e-02] (Cartesian), [-9.99998248e-01 -9.99998528e-01 -5.48520752e-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=11.91742111539871,0.4044546486131803,0.44826454495100865,82.13699230900474,0.5759033986387436,0.6123660588059932,0.19488357435479975,0.9190052508774615,0.5920526933557146,0.40088183178402853,0.5788697843297834,0.7195209243711822,0.909004203073329,0.6931448412720305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.08626592e-16 -1.03709440e-17] [ 0.00000000e+00 -1.00000000e+00 -1.19090817e-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=11.91742111539871,0.4044546486131803,0.44826454495100865,82.13699230900474,0.5759033986387436,0.6123660588059932,0.19488357435479975,0.9190052508774615,0.5920526933557146,0.40088183178402853,0.5788697843297834,0.7195209243711822,0.909004203073329,0.6931448412720305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00485880343862348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9253,0.40445104,0.44813967,82.1332,0.42428638,0.61238932,0.80512591,0.91899589,0.59205787,0.59892818,0.5789895,0.71949072,0.090982671,0.69311613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63082e-01 -3.76153e-07 -2.64730e+00] (Cartesian), [-1.71435336e-06 -1.87032913e-06 -4.99992878e-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=11.92525485790829,0.40445454340150877,0.4481443534436642,82.13315725347005,0.4242862980073545,0.6123875238552983,0.8051258327692992,0.9190030097361834,0.5920560735835176,0.5989280978612503,0.5789966249285581,0.7194889244921132,0.09098259345895866,0.6931232485410213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.82196683e-07 -9.99999822e-01 2.82513264e-08] [-1.00000023e+00 -2.82196683e-07 -3.12524748e-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=11.92525485790829,0.40445454340150877,0.4481443534436642,82.13315725347005,0.4242862980073545,0.6123875238552983,0.8051258327692992,0.9190030097361834,0.5920560735835176,0.5989280978612503,0.5789966249285581,0.7194889244921132,0.09098259345895866,0.6931232485410213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004858408123536529 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9337,0.40445126,0.4480002,82.1282,0.42448892,0.61241747,0.80513889,0.91897994,0.59206721,0.5987241,0.57911021,0.71945951,0.090976054,0.6930855 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.26760e-01 -3.30286e-07 -5.29666e+00] (Cartesian), [-4.39230634e-07 -5.76091923e-07 -9.99993835e-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=11.933697622944436,0.40444968800188025,0.44800191360640756,82.12823875759501,0.5755110075955593,0.612416965532222,0.1948610406333801,0.9189861081950959,0.5920666990592691,0.4012758340179129,0.5791163711389391,0.7194590009150823,0.9090238773737366,0.6930916650236201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.06105779e-16 3.68130850e-17] [ 0.00000000e+00 -1.00000000e+00 -7.06837845e-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=11.933697622944436,0.40444968800188025,0.44800191360640756,82.12823875759501,0.5755110075955593,0.612416965532222,0.1948610406333801,0.9189861081950959,0.5920666990592691,0.4012758340179129,0.5791163711389391,0.7194590009150823,0.9090238773737366,0.6930916650236201 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004857541414502366 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9426,0.40448479,0.44782543,82.1208,0.42474232,0.61245526,0.80516063,0.91895144,0.59207964,0.5984752,0.57923179,0.7194239,0.091036415,0.69309408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63755e-01 2.50354e-07 -2.64926e+00] (Cartesian), [-1.21072251e-07 -1.74185281e-08 -5.00006102e-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=11.942592966310198,0.404483671222973,0.4478228867919871,82.12081039318436,0.4247423672453887,0.6124551866846715,0.8051606804515179,0.918945339620665,0.5920795662770602,0.598475248342603,0.5792256914470417,0.7194238322381086,0.09103646686435135,0.6930879738969051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.89569142e-07 -9.99999542e-01 5.81947172e-08] [-1.00000025e+00 -4.89569141e-07 -4.51202382e-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=11.942592966310198,0.404483671222973,0.4478228867919871,82.12081039318436,0.4247423672453887,0.6124551866846715,0.8051606804515179,0.918945339620665,0.5920795662770602,0.598475248342603,0.5792256914470417,0.7194238322381086,0.09103646686435135,0.6930879738969051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004856885065405619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9513,0.40448319,0.44769188,82.1164,0.42495865,0.61248367,0.80517416,0.91893423,0.59208882,0.59825441,0.57936647,0.71939108,0.091022503,0.69305426 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23154e+01 3.02306e-07 -2.66335e+00] (Cartesian), [-1.00000254 -1.00000242 -0.50000794] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=11.951309183569146,0.4044813779234168,0.4476890614009185,82.11643541932591,0.4249587101739729,0.6124811885128805,0.8051742236396651,0.9189262874332504,0.5920863456169301,0.5982544722305428,0.5793585319499293,0.7193886051003864,0.09102256591313912,0.6930463202135568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.20760126e-17 -1.76728465e-17] [ 0.00000000e+00 1.00000000e+00 2.96985439e-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=11.951309183569146,0.4044813779234168,0.4476890614009185,82.11643541932591,0.4249587101739729,0.6124811885128805,0.8051742236396651,0.9189262874332504,0.5920863456169301,0.5982544722305428,0.5793585319499293,0.7193886051003864,0.09102256591313912,0.6930463202135568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00485619449330293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9604,0.40447644,0.44755192,82.1118,0.42518562,0.6125135,0.80518927,0.91891607,0.59209898,0.59802116,0.57950939,0.71935658,0.091008179,0.69301221 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64404e-01 -1.55436e-07 -2.65155e+00] (Cartesian), [-8.05230610e-07 -8.69490761e-07 -5.00007492e-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=11.96037481991088,0.40447815945699495,0.4475497724796625,82.1118486747073,0.4251855856377661,0.6125126602951514,0.8051892392276911,0.9189085770480012,0.5920981449763694,0.5980211297116534,0.5795018996595342,0.719355746286193,0.09100814693647652,0.6930047168832323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.21048033e-07 -1.00000015e+00 -1.63751116e-08] [-9.99999972e-01 1.21048033e-07 9.18331852e-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=11.96037481991088,0.40447815945699495,0.4475497724796625,82.1118486747073,0.4251855856377661,0.6125126602951514,0.8051892392276911,0.9189085770480012,0.5920981449763694,0.5980211297116534,0.5795018996595342,0.719355746286193,0.09100814693647652,0.6930047168832323 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004855383617657786 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9717,0.40451231,0.44727148,82.1037,0.42552101,0.61256461,0.80520239,0.9188908,0.59211616,0.59771323,0.5796533,0.7193152,0.091046,0.69302517 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64824e-01 4.82799e-07 -2.65234e+00] (Cartesian), [-1.26112437e-06 -1.06173068e-06 -5.00003211e-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=11.971671244535976,0.40451084846687096,0.4472715097077128,82.10374746005266,0.42552110476881055,0.6125634451581607,0.8052024907444413,0.9188875891897808,0.5921150019560653,0.5977133285878178,0.579650086449343,0.719314039401435,0.09104609965418123,0.6930219567581257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.80956169e-07 1.00000025e+00 5.12527438e-08] [ 9.99999418e-01 -5.80956169e-07 -7.14580611e-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=11.971671244535976,0.40451084846687096,0.4472715097077128,82.10374746005266,0.42552110476881055,0.6125634451581607,0.8052024907444413,0.9188875891897808,0.5921150019560653,0.5977133285878178,0.579650086449343,0.719314039401435,0.09104609965418123,0.6930219567581257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004854661262044455 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9817,0.40451689,0.44713188,82.0968,0.42579013,0.61259993,0.8052146,0.91887255,0.59212913,0.59744697,0.57982326,0.71927733,0.091021998,0.69297515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19817e+01 2.51372e-07 -1.40287e-02] (Cartesian), [-9.99998462e-01 -9.99998358e-01 -4.44721012e-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=11.981723986055684,0.40451739923881885,0.4471284198360511,82.0968067973216,0.5742099190444194,0.6126015189271496,0.19478545135996211,0.9188680986217173,0.5921307224043681,0.40255308219473745,0.5798188168373462,0.719278921895369,0.908978053800105,0.6929707049298863 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.56088777e-16 3.38528049e-18] [ 0.00000000e+00 1.00000000e+00 -1.28722503e-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=11.981723986055684,0.40451739923881885,0.4471284198360511,82.0968067973216,0.5742099190444194,0.6126015189271496,0.19478545135996211,0.9188680986217173,0.5921307224043681,0.40255308219473745,0.5798188168373462,0.719278921895369,0.908978053800105,0.6929707049298863 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004853746620485123 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9932,0.40448754,0.44691992,82.0913,0.42606962,0.61263807,0.80524564,0.91884997,0.59214696,0.59714788,0.58000334,0.7192307,0.091013286,0.69292962 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65622e-01 4.11820e-07 -2.65493e+00] (Cartesian), [-1.42388710e-06 -1.25410208e-06 -4.99994850e-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=11.993172056978265,0.4044864505453543,0.44692310521687084,82.0913238368324,0.42606970131501987,0.6126367276470572,0.8052457266924833,0.9188551182175246,0.5921456237316765,0.5971479689764361,0.5800084922834701,0.7192293657198685,0.09101337088884554,0.6929347684261624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.80000098e-07 -1.00000002e+00 -1.86988929e-08] [-9.99999622e-01 2.80000098e-07 4.04906501e-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=11.993172056978265,0.4044864505453543,0.44692310521687084,82.0913238368324,0.42606970131501987,0.6126367276470572,0.8052457266924833,0.9188551182175246,0.5921456237316765,0.5971479689764361,0.5800084922834701,0.7192293657198685,0.09101337088884554,0.6929347684261624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004852897855710186 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0045,0.40448165,0.44674081,82.0848,0.42636936,0.61267667,0.80526624,0.91882743,0.59216271,0.59683717,0.58019664,0.71918658,0.090978772,0.69286766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27365e+01 -1.05439e-07 -5.32726e+00] (Cartesian), [-0.9999933 -0.99999334 -0.99999776] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.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=12.004523609782666,0.40448029507785666,0.44674025098834974,82.08476790595276,0.5736306167805272,0.6126833562246279,0.19473373860407306,0.9188296769779247,0.5921693931882206,0.4031628085103016,0.5801988779575202,0.7191932596266493,0.9090212065404624,0.6928699069089062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.85089207e-16 1.75910105e-17] [ 0.00000000e+00 -1.00000000e+00 6.10085826e-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=12.004523609782666,0.40448029507785666,0.44674025098834974,82.08476790595276,0.5736306167805272,0.6126833562246279,0.19473373860407306,0.9188296769779247,0.5921693931882206,0.4031628085103016,0.5801988779575202,0.7191932596266493,0.9090212065404624,0.6928699069089062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048517595070183385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0171,0.4044653,0.44651372,82.0755,0.42670651,0.61272628,0.80530053,0.91879772,0.59218452,0.59647843,0.58040972,0.71913618,0.090994472,0.69282958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66547e-01 -6.76584e-07 -2.65773e+00] (Cartesian), [-5.85555600e-07 -8.63954124e-07 -4.99995994e-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=12.01708168740707,0.40446949877228644,0.44651569949645914,82.07545437893549,0.4267063740606968,0.6127255572456709,0.8053003926245955,0.9188017272236535,0.5921837945411508,0.5964782943825524,0.580413724158644,0.7191354581881977,0.09099433237792214,0.692833588344526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.61172114e-16 1.00401688e-17] [0.00000000e+00 1.00000000e+00 3.00365196e-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=12.01708168740707,0.40446949877228644,0.44651569949645914,82.07545437893549,0.4267063740606968,0.6127255572456709,0.8053003926245955,0.9188017272236535,0.5921837945411508,0.5964782943825524,0.580413724158644,0.7191354581881977,0.09099433237792214,0.692833588344526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004850716451496499 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0298,0.40447056,0.44630833,82.0676,0.42707149,0.61277556,0.80532881,0.91876904,0.59220689,0.59610309,0.58063886,0.71908453,0.090988779,0.69277705 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67043e-01 -2.60835e-07 -2.65931e+00] (Cartesian), [-1.07618433e-06 -1.18339779e-06 -5.00006279e-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=12.029767388962533,0.40447277669744636,0.4463070339183175,82.06763086270192,0.4270714397669255,0.612774426632561,0.805328751884913,0.9187627594456262,0.5922057575966404,0.5961030317601501,0.5806325853896344,0.7190833958619205,0.09098872549927771,0.6927707678414308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.08520870e-17 -1.26414828e-18] [ 0.00000000e+00 1.00000000e+00 2.17563099e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.029767388962533,0.40447277669744636,0.4463070339183175,82.06763086270192,0.4270714397669255,0.612774426632561,0.805328751884913,0.9187627594456262,0.5922057575966404,0.5961030317601501,0.5806325853896344,0.7190833958619205,0.09098872549927771,0.6927707678414308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004849235966278125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.045,0.40444998,0.4460357,82.0563,0.42749752,0.61283936,0.80538556,0.9187297,0.59224029,0.59562704,0.58092347,0.71901885,0.091028247,0.6927366 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67654e-01 4.12148e-07 -2.66100e+00] (Cartesian), [-6.31216119e-07 -4.62010840e-07 -5.00009460e-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=12.044973912651809,0.4044486780722113,0.4460327549691122,82.05628312023279,0.4274976035437693,0.6128388102878213,0.8053856437092825,0.9187202377450592,0.5922397409540958,0.5956271256544317,0.5809140125782069,0.7190183027341299,0.09102833144865179,0.692727138047198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.68195614e-16 -2.42796829e-18] [ 0.00000000e+00 1.00000000e+00 4.57562833e-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=12.044973912651809,0.4044486780722113,0.4460327549691122,82.05628312023279,0.4274976035437693,0.6128388102878213,0.8053856437092825,0.9187202377450592,0.5922397409540958,0.5956271256544317,0.5809140125782069,0.7190183027341299,0.09102833144865179,0.692727138047198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004847942252363533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0598,0.40442628,0.44580341,82.0475,0.42791306,0.61289583,0.80543047,0.91869508,0.5922704,0.59517113,0.58121517,0.7189562,0.091013802,0.69266032 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68208e-01 -7.24056e-07 -2.66282e+00] (Cartesian), [-1.82713731e-07 -4.79619551e-07 -5.00002482e-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=12.059792276545247,0.4044302328890942,0.44580253723498736,82.04752816229637,0.4279129124155209,0.6128954949669196,0.8054303203802171,0.9186925969900304,0.5922700686307856,0.5951709809914972,0.5812126860575664,0.7189558640103881,0.09101365305194695,0.692657842310874 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.17786638e-18 -3.48335522e-18] [ 0.00000000e+00 1.00000000e+00 1.11221591e-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=12.059792276545247,0.4044302328890942,0.44580253723498736,82.04752816229637,0.4279129124155209,0.6128954949669196,0.8054303203802171,0.9186925969900304,0.5922700686307856,0.5951709809914972,0.5812126860575664,0.7189558640103881,0.09101365305194695,0.692657842310874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004846445102915787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0774,0.40437511,0.44557603,82.0398,0.42837222,0.61294217,0.80549857,0.91866923,0.59230765,0.59464394,0.58159273,0.7188808,0.090905879,0.69249448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68835e-01 -7.59140e-07 -2.66528e+00] (Cartesian), [-9.95926378e-07 -1.30681030e-06 -4.99991472e-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=12.077382879794742,0.4043717227337471,0.44558056980318617,82.039833476054,0.42837206738052225,0.3870566759972336,0.19450127484760227,0.08133930244830712,0.40769120329069586,0.4053559079542519,0.41841579941714113,0.2811180511803837,0.9090939653793098,0.30751405280435273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.90929439e-07 9.99999865e-01 -4.48234133e-08] [ 1.00000071e+00 5.90929439e-07 8.05342318e-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=12.077382879794742,0.4043717227337471,0.44558056980318617,82.039833476054,0.42837206738052225,0.3870566759972336,0.19450127484760227,0.08133930244830712,0.40769120329069586,0.4053559079542519,0.41841579941714113,0.2811180511803837,0.9090939653793098,0.30751405280435273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004844758778541879 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0963,0.40433852,0.44528492,82.0289,0.42892479,0.61301805,0.80556939,0.91862381,0.59235423,0.59402084,0.58199856,0.71879638,0.090897939,0.69239896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.41768 2.4455 -2.67658] (Cartesian), [-1.00000317e+00 3.43543577e-06 -4.99996753e-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=12.096304923902386,0.40433568108264867,0.4452863597895966,82.02894510258099,0.4289280968306485,0.3869820872802867,0.1944339149150395,0.08137943320194863,0.4076459057512922,0.40598246290697526,0.4180046859419546,0.2812037506817908,0.9091053644562727,0.3076042839306674 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.10919956e-17 5.65099333e-19] [ 0.00000000e+00 -1.00000000e+00 1.44379693e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.096304923902386,0.40433568108264867,0.4452863597895966,82.02894510258099,0.4289280968306485,0.3869820872802867,0.1944339149150395,0.08137943320194863,0.4076459057512922,0.40598246290697526,0.4180046859419546,0.2812037506817908,0.9091053644562727,0.3076042839306674 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004842652252306081 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1186,0.40430413,0.44493588,82.0145,0.42960807,0.61311449,0.80565895,0.91856664,0.59241485,0.59324247,0.58250832,0.71869747,0.090892234,0.69228266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70418e-01 6.60555e-07 -2.67042e+00] (Cartesian), [-8.03000645e-07 -5.33362151e-07 -4.99996200e-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=12.118583070724807,0.40430139753915445,0.4449377564164136,82.01447235353592,0.4296082063794725,0.6131138178007478,0.8056590879245671,0.9185704370219603,0.5924141831577585,0.5932426019873278,0.5825121206306105,0.7186967971600755,0.09089236849631205,0.692286459174327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.55180479e-16 -2.68128754e-17] [ 0.00000000e+00 1.00000000e+00 9.42700219e-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=12.118583070724807,0.40430139753915445,0.4449377564164136,82.01447235353592,0.4296082063794725,0.6131138178007478,0.8056590879245671,0.9185704370219603,0.5924141831577585,0.5932426019873278,0.5825121206306105,0.7186967971600755,0.09089236849631205,0.692286459174327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00484000967879968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.148,0.40423115,0.44455054,82.0023,0.43053177,0.61323095,0.80579131,0.91850317,0.5925021,0.59217255,0.58325181,0.71856206,0.090823288,0.69207076 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21480e+01 -4.05089e-07 -1.93301e-02] (Cartesian), [-9.99997063e-01 -9.99997228e-01 -4.53144912e-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=12.148046650304167,0.4042273012133192,0.4445465777286607,82.0022960303974,0.5694681456230999,0.613233806357899,0.19420861067894984,0.9184986394113492,0.09250495462002806,0.907827367837019,0.5832472818816998,0.7185649142803221,0.9091766295057867,0.6920662289772723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.96993982e-17 8.44614091e-18] [ 0.00000000e+00 -1.00000000e+00 -5.43164690e-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=12.148046650304167,0.4042273012133192,0.4445465777286607,82.0022960303974,0.5694681456230999,0.613233806357899,0.19420861067894984,0.9184986394113492,0.09250495462002806,0.907827367837019,0.5832472818816998,0.7185649142803221,0.9091766295057867,0.6920662289772723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004833503180909879 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2047,0.40401649,0.44382902,81.9538,0.43243676,0.61351404,0.80611032,0.91833541,0.59273184,0.58989006,0.58486585,0.71829242,0.090825233,0.6916759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74021e-01 -1.67390e-07 -2.68242e+00] (Cartesian), [-1.56655676e-06 -1.63445121e-06 -4.99989579e-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=12.204668959344776,0.40401661336155936,0.44383405279974886,81.95375551293591,0.4324367235675548,0.3864843617275808,0.19388964622026436,0.08167501248925113,0.907266563336399,0.9101099092779861,0.4151445755606422,0.28170598389132384,0.9091747329691708,0.30833452177079956 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.17876673e-07 9.99999620e-01 -1.00725602e-08] [ 9.99999307e-01 -2.17876673e-07 -5.66170342e-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=12.204668959344776,0.40401661336155936,0.44383405279974886,81.95375551293591,0.4324367235675548,0.3864843617275808,0.19388964622026436,0.08167501248925113,0.907266563336399,0.9101099092779861,0.4151445755606422,0.28170598389132384,0.9091747329691708,0.30833452177079956 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034590696283230953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.5806,0.40329616,0.43926176,81.7609,0.5412893,0.62002234,0.79343902,0.90401704,0.60186539,0.49060108,0.65701288,0.69915471,0.06150046,0.64810214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.49911e-01 6.54843e-08 -3.17059e+00] (Cartesian), [-6.14238909e-07 -5.91966533e-07 -5.00000366e-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=14.580583443757028,0.40329768076213096,0.4392620917195778,81.76091635689589,0.5412893104401286,0.6200217359984075,0.7934390265256058,0.90401667827817,0.10186478792163767,0.9906010907262496,0.6570125189988776,0.6991541074296981,0.061500471040109625,0.6481017703207772 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.74513588e-16 1.32103684e-17] [ 0.00000000e+00 -1.00000000e+00 -1.92202685e-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=14.580583443757028,0.40329768076213096,0.4392620917195778,81.76091635689589,0.5412893104401286,0.6200217359984075,0.7934390265256058,0.90401667827817,0.10186478792163767,0.9906010907262496,0.6570125189988776,0.6991541074296981,0.061500471040109625,0.6481017703207772 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