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=11.389419334506588,0.42353550704875925,0.42812705601541756,80.36843556052729,0.4488270765532615,0.6203604582271514,0.8106750700598792,0.9105649110419987,0.09460520889457436,0.04560032189357415,0.6095333125457567,0.7153871716029419,0.12139703599271393,0.7146086369450602 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0004111282921024288 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=11.389419334506588,0.42353550704875925,0.42812705601541756,80.36843556052729,0.4488270765532615,0.6203604582271514,0.8106750700598792,0.9105649110419987,0.09460520889457436,0.04560032189357415,0.6095333125457567,0.7153871716029419,0.12139703599271393,0.7146086369450602 --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 0.003870979960845184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3793,0.42364645,0.42829524,80.3645,0.55127335,0.87972103,0.31053329,0.089325228,0.90544592,0.046062443,0.39097802,0.78460402,0.62154577,0.2852001 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.15441e-01 3.17776e-07 -4.80499e+00] (Cartesian), [-1.11325132e-06 -9.81415032e-07 -9.99994717e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.379280920254512,0.42364422814011454,0.42829733327549097,80.36450388901093,0.4487267115695742,0.6202779225911623,0.8105333511722135,0.9106800549666971,0.09455303135083293,0.04606250874764321,0.6090272625128916,0.7153949317869637,0.12154583119167267,0.7148051873487355 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.73163201e-17 3.64061607e-19] [ 0.00000000e+00 1.00000000e+00 3.64061607e-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=11.379280920254512,0.42364422814011454,0.42829733327549097,80.36450388901093,0.4487267115695742,0.6202779225911623,0.8105333511722135,0.9106800549666971,0.09455303135083293,0.04606250874764321,0.6090272625128916,0.7153949317869637,0.12154583119167267,0.7148051873487355 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038709909161294418 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.378,0.42365969,0.42831781,80.364,0.55128584,0.87973132,0.31051548,0.089311096,0.90545238,0.046119625,0.39104027,0.78460324,0.62156344,0.28517634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21934e+01 2.72137e-08 -4.80556e+00] (Cartesian), [-0.99999848 -0.99999847 -0.99999173] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.378039277570295,0.4236576442602486,0.42831858815575974,80.36402082485611,0.448714162261839,0.6202702128758999,0.8105154809563344,0.9106971785541134,0.09454914756822208,0.04611963082234099,0.6089680024684692,0.7153982922225364,0.12156344854264503,0.7148319320628509 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.06284067e-17 -3.64890643e-18] [ 0.00000000e+00 -1.00000000e+00 -6.44065637e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.378039277570295,0.4236576442602486,0.42831858815575974,80.36402082485611,0.448714162261839,0.6202702128758999,0.8105154809563344,0.9106971785541134,0.09454914756822208,0.04611963082234099,0.6089680024684692,0.7153982922225364,0.12156344854264503,0.7148319320628509 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038710029687593823 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3766,0.42367667,0.42834414,80.3635,0.55129958,0.87974292,0.31049545,0.089295209,0.90545962,0.04618378,0.3911102,0.78460235,0.62158317,0.28514983 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17842e+01 -2.70164e-07 -2.40318e+00] (Cartesian), [-0.99999037 -0.99999048 -0.49999924] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.376644080671305,0.4236728719650297,0.4283425214144136,80.36346474836778,0.551299523969611,0.6202666494052598,0.1895044937475778,0.910705550787059,0.09454995734151894,0.9538161644418763,0.6088905601194257,0.7154072234388182,0.8784167756130936,0.7148509270194279 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.51745888e-17 -9.36598193e-18] [ 0.00000000e+00 -1.00000000e+00 1.84272242e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.376644080671305,0.4236728719650297,0.4283425214144136,80.36346474836778,0.551299523969611,0.6202666494052598,0.1895044937475778,0.910705550787059,0.09454995734151894,0.9538161644418763,0.6088905601194257,0.7154072234388182,0.8784167756130936,0.7148509270194279 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871016385132695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3751,0.42368858,0.42836546,80.3628,0.551315,0.87975601,0.31047267,0.089277255,0.90546774,0.046256494,0.3911891,0.78460139,0.6216052,0.28512007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.15279e-01 8.29849e-08 -4.80399e+00] (Cartesian), [-1.56023684e-06 -1.52579973e-06 -9.99987019e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.375080256268918,0.4236897327974622,0.4283696567103552,80.36281329857364,0.44868501326752075,0.37975446516773714,0.1895273504311869,0.0892902361408543,0.9054661968362168,0.9537435229053308,0.39120207940632934,0.2845998453924301,0.8783948143911571,0.28513304835001785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.64135184e-07 -9.99999917e-01 3.20705431e-08] [-1.00000042e+00 -3.64135183e-07 -5.64851545e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.375080256268918,0.4236897327974622,0.4283696567103552,80.36281329857364,0.44868501326752075,0.37975446516773714,0.1895273504311869,0.0892902361408543,0.9054661968362168,0.9537435229053308,0.39120207940632934,0.2845998453924301,0.8783948143911571,0.28513304835001785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871031366561841 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3733,0.42371168,0.42839809,80.3621,0.55133218,0.87977075,0.31044699,0.089257095,0.90547683,0.04633808,0.39127761,0.78460032,0.62162964,0.28508692 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21885e+01 -2.69233e-07 -4.80484e+00] (Cartesian), [-0.99999838 -0.99999849 -0.99998746] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.373322148272631,0.4237088820521633,0.4284003239242237,80.36207972917431,0.4486677641286777,0.3797723099017072,0.1895529517615288,0.0892696361760672,0.9054783935936601,0.9536618639068115,0.391290148783523,0.28460187963436856,0.878370300961877,0.2850994596406331 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.68643546e-17 2.87119149e-17] [ 0.00000000e+00 -1.00000000e+00 -4.58859317e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.373322148272631,0.4237088820521633,0.4284003239242237,80.36207972917431,0.4486677641286777,0.3797723099017072,0.1895529517615288,0.0892696361760672,0.9054783935936601,0.9536618639068115,0.391290148783523,0.28460187963436856,0.878370300961877,0.2850994596406331 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871048451868859 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3714,0.42372971,0.42843449,80.3612,0.55135158,0.87978732,0.31041794,0.089234573,0.905487,0.046430019,0.39137728,0.78459913,0.62165687,0.28504994 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07592e-01 -1.92815e-07 -2.40162e+00] (Cartesian), [-1.98954391e-06 -2.06957693e-06 -5.00003419e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.371350601091713,0.42373036652608737,0.42843481942458544,80.36124814385259,0.5513515366839932,0.620210655043294,0.18958201536127106,0.9107620071184166,0.09451096860603347,0.9535699414018157,0.6086192975582756,0.7153988448264852,0.8783430910736512,0.7149466441106216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.83895937e-16 -2.02518689e-17] [ 0.00000000e+00 1.00000000e+00 4.74431471e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.371350601091713,0.42373036652608737,0.42843481942458544,80.36124814385259,0.5513515366839932,0.620210655043294,0.18958201536127106,0.9107620071184166,0.09451096860603347,0.9535699414018157,0.6086192975582756,0.7153988448264852,0.8783430910736512,0.7149466441106216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038710671651372977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3691,0.42375386,0.42847719,80.3603,0.55137328,0.87980603,0.31038504,0.089209207,0.90549842,0.046533656,0.39148953,0.78459784,0.62168693,0.28500877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17766e+01 2.13385e-07 -2.40298e+00] (Cartesian), [-0.99999424 -0.99999415 -0.50000746] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.369134763480197,0.4237546074222524,0.42847397214402455,80.36029464676771,0.5513733255574902,0.6201997737206246,0.18961499981424987,0.9107833325185184,0.09450738702069628,0.9534663878641081,0.6085030123413862,0.715407966056578,0.8783131115520463,0.7149837722766079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.92903284e-17 1.90810531e-17] [ 0.00000000e+00 -1.00000000e+00 -1.14365722e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.369134763480197,0.4237546074222524,0.42847397214402455,80.36029464676771,0.5513733255574902,0.6201997737206246,0.18961499981424987,0.9107833325185184,0.09450738702069628,0.9534663878641081,0.6085030123413862,0.715407966056578,0.8783131115520463,0.7149837722766079 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038710882905132254 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3666,0.42378548,0.42851864,80.3592,0.55139734,0.87982715,0.31034773,0.08918057,0.90551121,0.046650547,0.39161574,0.78459642,0.62172036,0.28496272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21815e+01 2.05824e-07 -4.80393e+00] (Cartesian), [-0.99999094 -0.99999086 -0.9999955 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.366647307918234,0.42378192476424753,0.4285182921646874,80.35920756371397,0.44860270035761174,0.620181947560535,0.8103477706724033,0.9108239264704552,0.09449789102220763,0.046650589733212865,0.6083887538139339,0.7154126817779101,0.12172039849023426,0.7150417773157836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.26233664e-16 1.28342661e-18] [ 0.00000000e+00 -1.00000000e+00 -1.49916011e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.366647307918234,0.42378192476424753,0.4285182921646874,80.35920756371397,0.44860270035761174,0.620181947560535,0.8103477706724033,0.9108239264704552,0.09449789102220763,0.046650589733212865,0.6083887538139339,0.7154126817779101,0.12172039849023426,0.7150417773157836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871112532922565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3639,0.42380697,0.42856766,80.358,0.55142453,0.87985096,0.31030533,0.089148417,0.9055255,0.046782485,0.39175787,0.78459488,0.62175729,0.28491147 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.98925e-05 -4.98036e-07 -3.20068e-06] (Cartesian), [-1.59934958e-06 -1.80616888e-06 -6.65874264e-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=11.363853561067152,0.42381277437390324,0.42856850806590463,80.3579686421898,0.44857536664087594,0.6201473357887888,0.8103052283278045,0.9108509170593964,0.09447279245900253,0.046782381185276424,0.6082414656484318,0.7154034220643872,0.12175718627108328,0.7150878687374174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.51119512e-16 -4.34803317e-18] [ 0.00000000e+00 1.00000000e+00 -1.82258210e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.363853561067152,0.42381277437390324,0.42856850806590463,80.3579686421898,0.44857536664087594,0.6201473357887888,0.8103052283278045,0.9108509170593964,0.09447279245900253,0.046782381185276424,0.6082414656484318,0.7154034220643872,0.12175718627108328,0.7150878687374174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871139883331182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3607,0.42384712,0.42862676,80.3566,0.55145497,0.87987786,0.31025711,0.089112239,0.90554151,0.0469315,0.39191802,0.7845932,0.62179804,0.28485443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17681e+01 1.39359e-07 -2.40273e+00] (Cartesian), [-1.00000094 -1.00000088 -0.50000116] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.360715149460109,0.423847645636203,0.42862550724806603,80.35655254859374,0.5514549949327725,0.6201212273936458,0.18974291903640195,0.910886599233105,0.09445758410700833,0.9530685289361939,0.6080808194967808,0.7154058948134934,0.8782019882097226,0.7151444048839524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.11956687e-17 3.49127223e-18] [ 0.00000000e+00 -1.00000000e+00 7.13345305e-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=11.360715149460109,0.423847645636203,0.42862550724806603,80.35655254859374,0.5514549949327725,0.6201212273936458,0.18974291903640195,0.910886599233105,0.09445758410700833,0.9530685289361939,0.6080808194967808,0.7154058948134934,0.8782019882097226,0.7151444048839524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871170652762496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3572,0.42388969,0.42868841,80.3549,0.55148904,0.87990828,0.31020216,0.089071491,0.9055594,0.047099995,0.39209854,0.78459138,0.62184283,0.2847911 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14630e-01 -3.61618e-07 -4.80006e+00] (Cartesian), [-7.44692633e-07 -8.94923461e-07 -9.99995230e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.35718979544466,0.4238869938273204,0.42869032510639354,80.35492257625243,0.44851088245532134,0.3799074586083582,0.1897977680737781,0.08907626088355292,0.9055585838732452,0.9528999298673765,0.39210330880754896,0.28459056357589274,0.8781570952630315,0.2847958706125686 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.41121256e-16 -2.95679948e-18] [ 0.00000000e+00 -1.00000000e+00 -1.68345873e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.35718979544466,0.4238869938273204,0.42869032510639354,80.35492257625243,0.44851088245532134,0.3799074586083582,0.1897977680737781,0.08907626088355292,0.9055585838732452,0.9528999298673765,0.39210330880754896,0.28459056357589274,0.8781570952630315,0.2847958706125686 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038712053279222358 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3532,0.42393334,0.42876898,80.353,0.55152718,0.87994272,0.31013941,0.089025577,0.90557942,0.047290699,0.39230221,0.78458943,0.62189193,0.28472084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17604e+01 1.14269e-07 -2.40264e+00] (Cartesian), [-0.99999269 -0.99999264 -0.50001358] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.353228102937678,0.4239315304981891,0.4287641442577029,80.35304705355676,0.551527201407634,0.37995005205035315,0.810139435491726,0.08901200234778117,0.9055867549042453,0.0472907223744758,0.39228863275368253,0.2845967659834112,0.12189194911609325,0.28470726327186924 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.76044839e-16 -5.61393762e-18] [ 0.00000000e+00 -1.00000000e+00 1.38166637e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.353228102937678,0.4239315304981891,0.4287641442577029,80.35304705355676,0.551527201407634,0.37995005205035315,0.810139435491726,0.08901200234778117,0.9055867549042453,0.0472907223744758,0.39228863275368253,0.2845967659834112,0.12189194911609325,0.28470726327186924 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038712444106490033 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3488,0.42398315,0.4288471,80.3509,0.55156985,0.87998176,0.31006761,0.088973808,0.9056018,0.047506804,0.39253216,0.78458734,0.6219455,0.28464306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14350e-01 3.06470e-07 -4.79828e+00] (Cartesian), [-1.11565778e-06 -9.88271813e-07 -9.99997556e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.348775214215253,0.42398196656088905,0.4288483793216328,80.35088085590766,0.44843021015576245,0.6200171838987631,0.8100676772775732,0.911028635545049,0.09439714928712184,0.04750686799551675,0.6074702849273759,0.7154116045108698,0.12194556451230208,0.7153593841694754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.25416579e-17 -1.21893440e-17] [ 0.00000000e+00 1.00000000e+00 1.27974383e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.348775214215253,0.42398196656088905,0.4288483793216328,80.35088085590766,0.44843021015576245,0.6200171838987631,0.8100676772775732,0.911028635545049,0.09439714928712184,0.04750686799551675,0.6074702849273759,0.7154116045108698,0.12194556451230208,0.7153593841694754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038712883394490666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3438,0.4240378,0.42893916,80.3484,0.55161764,0.88002614,0.3099852,0.088915357,0.90562682,0.047752106,0.39279211,0.78458513,0.62200362,0.28455714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14188e-01 6.54447e-09 -4.79717e+00] (Cartesian), [-2.18216907e-06 -2.17944799e-06 -9.99983271e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.343766650528641,0.4240392574195522,0.42894480390497086,80.34837515370137,0.4483823616653573,0.38002396146002937,0.19001479919651035,0.08893208554021181,0.9056246364114582,0.9522478955620536,0.39280883975690806,0.2845829513200895,0.8779963848524831,0.2845738699477003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.79416314e-17 -1.69331771e-17] [ 0.00000000e+00 1.00000000e+00 -1.41418794e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.343766650528641,0.4240392574195522,0.42894480390497086,80.34837515370137,0.4483823616653573,0.38002396146002937,0.19001479919651035,0.08893208554021181,0.9056246364114582,0.9522478955620536,0.39280883975690806,0.2845829513200895,0.8779963848524831,0.2845738699477003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038713375693142024 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3381,0.42410986,0.42905778,80.3454,0.55167087,0.88007657,0.30989045,0.088849245,0.90565475,0.048030732,0.39308584,0.78458283,0.62206634,0.28446241 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17451e+01 -5.29570e-07 -2.40244e+00] (Cartesian), [-0.99999628 -0.9999965 -0.50000603] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.33813677794645,0.4241041855566563,0.42905511260684287,80.34543503930325,0.5516707602659714,0.6199270436632165,0.19010944327909982,0.9111447197542286,0.09434886376541418,0.9519691581495827,0.6069081228437778,0.7154207837264601,0.877933550608203,0.7155315511084341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.75652869e-07 -9.99999840e-01 -1.11570440e-09] [-9.99999596e-01 1.75652869e-07 4.17341322e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.33813677794645,0.4241041855566563,0.42905511260684287,80.34543503930325,0.5516707602659714,0.6199270436632165,0.19010944327909982,0.9111447197542286,0.09434886376541418,0.9519691581495827,0.6069081228437778,0.7154207837264601,0.877933550608203,0.7155315511084341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038713938063529487 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3318,0.42417798,0.4291816,80.3419,0.55173044,0.8801342,0.30978077,0.088774329,0.90568589,0.048348738,0.39341926,0.78458042,0.62213319,0.28435855 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06910e-01 5.89605e-09 -2.39741e+00] (Cartesian), [-4.77765527e-07 -4.75312266e-07 -4.99998666e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.331792899258502,0.424178556955564,0.4291823250284435,80.34193926461283,0.5517304415978797,0.619865318472387,0.19021922756781084,0.911227004470766,0.09431363382347491,0.9516512634045322,0.6065820696037045,0.7154191063732578,0.8778668111665261,0.7156427871142448 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.55369381e-07 9.99999348e-01 -8.69177556e-08] [ 1.00000012e+00 5.55369381e-07 4.86439771e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.331792899258502,0.424178556955564,0.4291823250284435,80.34193926461283,0.5517304415978797,0.619865318472387,0.19021922756781084,0.911227004470766,0.09431363382347491,0.9516512634045322,0.6065820696037045,0.7154191063732578,0.8778668111665261,0.7156427871142448 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871456241723216 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3246,0.42426223,0.42933084,80.3379,0.55179716,0.88020011,0.30965373,0.088689529,0.90572074,0.048711601,0.39379756,0.78457791,0.62220389,0.28424497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17314e+01 3.56606e-07 -2.40244e+00] (Cartesian), [-0.99999579 -0.99999564 -0.50000118] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.32464686937135,0.42426329707343186,0.4293291953940115,80.33793988990848,0.5517972389793339,0.6198041737675106,0.19034634215816396,0.9113092935398472,0.09428354322787968,0.9512884736637776,0.6062012611233216,0.715426375804753,0.8777961859904684,0.7157538548586277 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.52703853e-07 9.99999742e-01 -5.12057428e-08] [ 1.00000037e+00 4.52703853e-07 5.93724781e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.32464686937135,0.42426329707343186,0.4293291953940115,80.33793988990848,0.5517972389793339,0.6198041737675106,0.19034634215816396,0.9113092935398472,0.09428354322787968,0.9512884736637776,0.6062012611233216,0.715426375804753,0.8777961859904684,0.7157538548586277 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871526294461916 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3166,0.42435891,0.42950179,80.3332,0.55187178,0.88027581,0.30950566,0.08859313,0.90575965,0.049127358,0.39422799,0.78457533,0.62227733,0.28412151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06703e-01 -1.13032e-07 -2.39600e+00] (Cartesian), [-4.63887286e-07 -5.10961280e-07 -5.00007591e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.316585346435316,0.42436050261637165,0.42949960241020174,80.33323362292799,0.5518717571476188,0.3802753272867372,0.809505639348382,0.0885855388549901,0.9057591643988014,0.049127334089679724,0.3942203969304039,0.2845748464668236,0.12227730843703445,0.28411391517775675 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.81741240e-16 -1.02052975e-17] [ 0.00000000e+00 1.00000000e+00 -1.57712354e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.316585346435316,0.42436050261637165,0.42949960241020174,80.33323362292799,0.5518717571476188,0.3802753272867372,0.809505639348382,0.0885855388549901,0.9057591643988014,0.049127334089679724,0.3942203969304039,0.2845748464668236,0.12227730843703445,0.28411391517775675 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871604374837257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3075,0.42447048,0.4296971,80.3277,0.5519552,0.88036319,0.30933204,0.08848322,0.9058031,0.049605539,0.39471914,0.78457272,0.62235173,0.28398833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.13156e-01 -1.80598e-07 -4.79027e+00] (Cartesian), [-7.46952792e-07 -8.22206451e-07 -9.99998119e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.30747671413816,0.4244725495133481,0.4296984092188887,80.32765063458166,0.44804475910485475,0.6196360276717094,0.8093320005927112,0.9115186602019572,0.09419611520429161,0.04960550099266173,0.6052827409623607,0.7154264943435118,0.12235169426560791,0.7160135528147391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.56177084e-17 -2.81183384e-17] [ 0.00000000e+00 1.00000000e+00 2.37718173e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.30747671413816,0.4244725495133481,0.4296984092188887,80.32765063458166,0.44804475910485475,0.6196360276717094,0.8093320005927112,0.9115186602019572,0.09419611520429161,0.04960550099266173,0.6052827409623607,0.7154264943435118,0.12235169426560791,0.7160135528147391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003871691499387298 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2972,0.42460079,0.42992954,80.3211,0.55204866,0.88046464,0.30912707,0.088357434,0.90585169,0.050158213,0.39528146,0.7845701,0.62242459,0.28384616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.12915e-01 -2.12934e-08 -4.78848e+00] (Cartesian), [-1.48196031e-06 -1.49083848e-06 -9.99995307e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.297165360815898,0.4246021006350016,0.4299319200279691,80.32106565253484,0.44795133739740933,0.619533874893883,0.8091270634678391,0.9116472591607097,0.0941468271388437,0.05015820820243445,0.6047232323261804,0.7154284132474813,0.12242458127544323,0.7161585348944577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.87235198e-16 1.30563210e-17] [ 0.00000000e+00 -1.00000000e+00 -8.21466788e-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=11.297165360815898,0.4246021006350016,0.4299319200279691,80.32106565253484,0.44795133739740933,0.619533874893883,0.8091270634678391,0.9116472591607097,0.0941468271388437,0.05015820820243445,0.6047232323261804,0.7154284132474813,0.12242458127544323,0.7161585348944577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038717871336971252 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2855,0.42474857,0.4302069,80.3132,0.55215332,0.88058331,0.30888295,0.088212677,0.90590598,0.050800735,0.3959286,0.78456741,0.62249141,0.28369637 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06344e-01 4.45611e-07 -2.39330e+00] (Cartesian), [-1.90037162e-06 -1.71445003e-06 -4.99999701e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.285456095792997,0.42475350475639384,0.4302082741689359,80.31319768965261,0.5521534114128035,0.6194148800920081,0.191117140967165,0.911787621849445,0.0940922094750476,0.9491993576315062,0.6040717016421882,0.7154307859799447,0.8775086836702534,0.7163039274593697 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.74261940e-07 1.00000057e+00 5.40916456e-08] [ 1.00000033e+00 -1.74261940e-07 1.13458641e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.285456095792997,0.42475350475639384,0.4302082741689359,80.31319768965261,0.5521534114128035,0.6194148800920081,0.191117140967165,0.911787621849445,0.0940922094750476,0.9491993576315062,0.6040717016421882,0.7154307859799447,0.8775086836702534,0.7163039274593697 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00387189149449636 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2721,0.42493413,0.43054089,80.3037,0.55227074,0.88072357,0.3085888,0.088044821,0.90596681,0.051554163,0.39667786,0.78456462,0.62254518,0.28354242 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16783e+01 2.79014e-07 -2.40408e+00] (Cartesian), [-1.00000004 -0.99999993 -0.50000368] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.272106383483447,0.42493175711117986,0.43053906534675307,80.30367921875151,0.5522707992827129,0.3807235887502287,0.8085888551620857,0.08804114364386462,0.9059668302513237,0.05155422079378715,0.39667418345537486,0.28456463266307996,0.12254523329954202,0.28353873781613714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.64626833e-16 -1.65220489e-17] [ 0.00000000e+00 1.00000000e+00 2.15851705e-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=11.272106383483447,0.42493175711117986,0.43053906534675307,80.30367921875151,0.5522707992827129,0.3807235887502287,0.8085888551620857,0.08804114364386462,0.9059668302513237,0.05155422079378715,0.39667418345537486,0.28456463266307996,0.12254523329954202,0.28353873781613714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003872003910003263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2568,0.42514747,0.43093952,80.292,0.55240292,0.88089156,0.3082291,0.087848022,0.90603504,0.052447472,0.3975529,0.78456158,0.62257457,0.2833899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.12154e-01 -4.50247e-07 -4.78253e+00] (Cartesian), [-2.71645340e-08 -2.15325449e-07 -9.99998116e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.256796557522485,0.4251445246508252,0.43094031892829615,80.29197605048066,0.4475969836471303,0.3808914340919991,0.19177080661975565,0.08784990552866168,0.9060349201868052,0.9475524340391381,0.3975547814841205,0.2845614572778721,0.8774253322702745,0.28339178818313226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.71238562e-07 1.00000041e+00 1.73403285e-08] [ 1.00000065e+00 1.71238562e-07 5.94953891e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.256796557522485,0.4251445246508252,0.43094031892829615,80.29197605048066,0.4475969836471303,0.3808914340919991,0.19177080661975565,0.08784990552866168,0.9060349201868052,0.9475524340391381,0.3975547814841205,0.2845614572778721,0.8774253322702745,0.28339178818313226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038721194240897983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2391,0.42539883,0.43144024,80.2777,0.55255287,0.88109662,0.30778068,0.087614189,0.90611215,0.053522871,0.39858791,0.78455775,0.62256086,0.28324948 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05982e-01 -4.80305e-07 -2.39029e+00] (Cartesian), [-4.67159185e-07 -6.68075967e-07 -5.00009380e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.239077687472582,0.42540267432437867,0.43143675265724024,80.27765792483908,0.5525527701037629,0.3810960481842329,0.8077805774326055,0.08760480891973943,0.9061115853832151,0.053522770387903866,0.39857852625935597,0.2845571804606313,0.12256075796119793,0.2832400965977524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.29876977e-16 -1.48744165e-17] [ 0.00000000e+00 1.00000000e+00 1.28811591e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.239077687472582,0.42540267432437867,0.43143675265724024,80.27765792483908,0.5525527701037629,0.3810960481842329,0.8077805774326055,0.08760480891973943,0.9061115853832151,0.053522770387903866,0.39857852625935597,0.2845571804606313,0.12256075796119793,0.2832400965977524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003872230614764205 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2183,0.42572404,0.43207081,80.2597,0.55272468,0.881354,0.30720513,0.087329718,0.90620003,0.054848573,0.39983588,0.78455221,0.62247041,0.28314106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05902e-01 1.45332e-07 -2.38934e+00] (Cartesian), [-1.03090369e-06 -9.70042983e-07 -5.00008409e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.218272823784538,0.425724105869186,0.4320682074860939,80.25971770896673,0.552724708765995,0.3813529982830439,0.8072051595177481,0.08732130888033973,0.9061990278247847,0.054848603297884053,0.3998274679430007,0.28455120652749444,0.1224704398258998,0.283132656040854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.07248369e-16 -1.99332417e-18] [ 0.00000000e+00 1.00000000e+00 -7.58401259e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.218272823784538,0.425724105869186,0.4320682074860939,80.25971770896673,0.552724708765995,0.3813529982830439,0.8072051595177481,0.08732130888033973,0.9061990278247847,0.054848603297884053,0.3998274679430007,0.28455120652749444,0.1224704398258998,0.283132656040854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003872318156193279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1932,0.42614266,0.43290569,80.2366,0.55292614,0.881692,0.30643127,0.08696985,0.90630199,0.056548439,0.40139083,0.78454274,0.62223684,0.28310618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20049e+01 -1.91792e-07 -4.80061e+00] (Cartesian), [-1.00000285 -1.00000293 -0.99998822] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.193206494715346,0.42614100896755464,0.4329084869844739,80.23659438928732,0.447073823200846,0.3816891066769845,0.19356869438820012,0.08698163316291918,0.9062991015702415,0.9434515208902902,0.4014026113179259,0.2845398498244063,0.877763115821888,0.28311795967393794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.28029940e-07 1.00000043e+00 7.06816704e-08] [ 9.99999703e-01 -5.28029940e-07 -6.05444941e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.193206494715346,0.42614100896755464,0.4329084869844739,80.23659438928732,0.447073823200846,0.3816891066769845,0.19356869438820012,0.08698163316291918,0.9062991015702415,0.9434515208902902,0.4014026113179259,0.2845398498244063,0.877763115821888,0.28311795967393794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003872325385981518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1609,0.42673978,0.43414958,80.2037,0.55317705,0.88218598,0.30526858,0.086466783,0.90642608,0.058955562,0.40350432,0.78452376,0.62168223,0.2832567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.11866e-01 -4.38696e-07 -4.77699e+00] (Cartesian), [-4.73672257e-07 -6.57890912e-07 -9.99990802e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16089664486749,0.42673766546704556,0.4341525829484051,80.20370831304261,0.4468228622032404,0.38218541568568654,0.1947313243022425,0.08647598194663741,0.9064255164366175,0.9410443462033623,0.4035135169595061,0.28452319437701035,0.8783176758334286,0.28326590131334495 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.49963058e-07 -9.99999945e-01 -7.02012543e-09] [-9.99999738e-01 1.49963058e-07 3.04643668e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.16089664486749,0.42673766546704556,0.4341525829484051,80.20370831304261,0.4468228622032404,0.38218541568568654,0.1947313243022425,0.08647598194663741,0.9064255164366175,0.9410443462033623,0.4035135169595061,0.28452319437701035,0.8783176758334286,0.28326590131334495 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038692665029426932 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8434,0.4357766,0.45581644,80.123,0.55778142,0.88992002,0.28093535,0.078393931,0.9080003,0.096463223,0.42566362,0.78288048,0.59350197,0.30205746 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.11275e-01 -1.17444e-06 -4.87555e+00] (Cartesian), [-1.78387234e-06 -2.28095426e-06 -9.99991921e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.843364954268834,0.43578149260764426,0.455819944125946,80.12301178404343,0.44221833274466327,0.38991798646133224,0.21906440085670953,0.07840201074423181,0.40799826571756315,0.40353652811581536,0.42567169883253286,0.2828784435231917,0.906497786120547,0.3020655434091606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.39407844e-16 -3.68789955e-17] [ 0.00000000e+00 1.00000000e+00 1.73815588e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.843364954268834,0.43578149260764426,0.455819944125946,80.12301178404343,0.44221833274466327,0.38991798646133224,0.21906440085670953,0.07840201074423181,0.40799826571756315,0.40353652811581536,0.42567169883253286,0.2828784435231917,0.906497786120547,0.3020655434091606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038704275141616894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8245,0.43596471,0.45620583,80.1245,0.55810557,0.89000849,0.28042104,0.078258248,0.9080848,0.097326229,0.42609903,0.78282213,0.5930898,0.30218065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05075e-01 -1.56250e-07 -2.43563e+00] (Cartesian), [-2.26331888e-06 -2.32953906e-06 -4.99991897e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.824460417082733,0.4359667908454886,0.4562112763227919,80.1245018812695,0.5581055322188687,0.6099892127631055,0.21957892731216416,0.9217498555504093,0.5919129074035387,0.4026737381010569,0.5739090765646588,0.7171755693315052,0.9069101688380397,0.6978274515070255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.28647424e-07 1.00000056e+00 7.72974532e-08] [ 9.99999976e-01 -4.28647425e-07 -3.54323396e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.824460417082733,0.4359667908454886,0.4562112763227919,80.1245018812695,0.5581055322188687,0.6099892127631055,0.21957892731216416,0.9217498555504093,0.5919129074035387,0.4026737381010569,0.5739090765646588,0.7171755693315052,0.9069101688380397,0.6978274515070255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038716789517348267 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8044,0.43614638,0.45659176,80.125,0.55843781,0.89008981,0.27991617,0.078129428,0.90816669,0.098189963,0.42654346,0.78276608,0.59270772,0.30226544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08041e+01 3.37278e-07 -8.24928e-02] (Cartesian), [-9.99999828e-01 -9.99999684e-01 -2.56045822e-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=10.804415394749968,0.43614691844097525,0.4565893043509523,80.1249744071576,0.44156225976018704,0.6099104353557196,0.7799162375811971,0.9218680119001568,0.5918335542713777,0.5981900350059646,0.5734539784335293,0.7172341675632385,0.09270779449162676,0.6977320026892053 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.17588427e-07 -1.00000030e+00 -4.08717204e-08] [-1.00000001e+00 2.17588427e-07 1.63889069e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.804415394749968,0.43614691844097525,0.4565893043509523,80.1249744071576,0.44156225976018704,0.6099104353557196,0.7799162375811971,0.9218680119001568,0.5918335542713777,0.5981900350059646,0.5734539784335293,0.7172341675632385,0.09270779449162676,0.6977320026892053 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003873008362419848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7836,0.43630142,0.45692533,80.1237,0.55876615,0.89015511,0.27947312,0.078028617,0.90823776,0.098984584,0.42696938,0.78271804,0.59241903,0.30226998 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.03856e-01 -2.43672e-07 -2.43033e+00] (Cartesian), [-8.86846040e-07 -9.90428061e-07 -5.00002535e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.783581581728223,0.4363030152337811,0.45692468737008357,80.12374045516763,0.5587661031412006,0.6098439523493002,0.22052683102423057,0.921968847988615,0.5917613034457132,0.40101536468414956,0.5730280840690944,0.7172810224072204,0.9075809162113124,0.6977274895519892 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.53872206e-07 -1.00000060e+00 -1.13631192e-07] [-9.99999434e-01 8.53872206e-07 1.11241186e-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=10.783581581728223,0.4363030152337811,0.45692468737008357,80.12374045516763,0.5587661031412006,0.6098439523493002,0.22052683102423057,0.921968847988615,0.5917613034457132,0.40101536468414956,0.5730280840690944,0.7172810224072204,0.9075809162113124,0.6977274895519892 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003874425790194536 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7615,0.43644473,0.45724109,80.1215,0.55910001,0.89021249,0.27904652,0.077937525,0.90830424,0.099772169,0.42740331,0.78267353,0.5921701,0.30222802 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.06413e-01 -1.38684e-06 -4.85407e+00] (Cartesian), [-1.70049403e-06 -2.29103487e-06 -9.99998268e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.761458816575887,0.43645078090070333,0.457243225596431,80.1215052206088,0.4408996952678915,0.39021049337295555,0.22095318286421856,0.07793925764597764,0.4083022469213602,0.4002275357859178,0.427405039654833,0.282671535447246,0.9078296080212858,0.30222975087752646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.27121283e-16 -2.65215818e-17] [ 0.00000000e+00 -1.00000000e+00 3.19304469e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.761458816575887,0.43645078090070333,0.457243225596431,80.1215052206088,0.4408996952678915,0.39021049337295555,0.22095318286421856,0.07793925764597764,0.4083022469213602,0.4002275357859178,0.427405039654833,0.282671535447246,0.9078296080212858,0.30222975087752646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003875932690906522 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7378,0.43659781,0.45755183,80.1185,0.5594409,0.89026405,0.27862305,0.077850479,0.90836758,0.10057096,0.42785373,0.78263149,0.59194606,0.30214792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15425e+01 4.75285e-07 -4.93124e+00] (Cartesian), [-0.99999869 -0.99999849 -0.99999698] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.73784261675799,0.4365945581744365,0.45755087450021936,80.11850476481254,0.44055920234333257,0.39026545974754456,0.2213770522783234,0.07785350025722515,0.40836898959560775,0.3994291458395515,0.4278567499351984,0.28263290317812473,0.908054045564326,0.30215094012076515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.30200339e-08 -9.99999401e-01 4.52199744e-08] [-9.99999370e-01 2.30200339e-08 5.12926350e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.73784261675799,0.4365945581744365,0.45755087450021936,80.11850476481254,0.44055920234333257,0.39026545974754456,0.2213770522783234,0.07785350025722515,0.40836898959560775,0.3994291458395515,0.4278567499351984,0.28263290317812473,0.908054045564326,0.30215094012076515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038775261705325257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7127,0.43673397,0.45783976,80.1148,0.5597871,0.89030944,0.27820323,0.077767226,0.90842713,0.10138034,0.42832128,0.78259236,0.59174879,0.30202722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01781e-01 -7.18927e-07 -2.41919e+00] (Cartesian), [-2.45204098e-06 -2.75936828e-06 -4.99990301e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.712650987108912,0.4367336850977687,0.45784556674589905,80.11479746338367,0.5597869471273169,0.39030682930617955,0.778203073221903,0.0777769247603175,0.4084245219717082,0.6013801912279538,0.42833098301835193,0.28258975212202286,0.09174863509254241,0.3020369234281175 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.88651406e-07 -9.99999972e-01 -2.04773829e-08] [-9.99999580e-01 2.88651406e-07 5.57381202e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.712650987108912,0.4367336850977687,0.45784556674589905,80.11479746338367,0.5597869471273169,0.39030682930617955,0.778203073221903,0.0777769247603175,0.4084245219717082,0.6013801912279538,0.42833098301835193,0.28258975212202286,0.09174863509254241,0.3020369234281175 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038792019161971113 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6858,0.43686949,0.45812199,80.1105,0.56013665,0.8903482,0.27778765,0.077687425,0.9084824,0.10219936,0.42880629,0.7825565,0.59157987,0.30186386 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14874e+01 -5.12500e-07 -4.91529e+00] (Cartesian), [-1.00000247 -1.00000269 -0.99998628] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.685806806054782,0.4368674166929291,0.45812487106764016,80.11046749007333,0.4398632390307754,0.6096492192406637,0.7777875424133949,0.9223262928410134,0.5915150232929378,0.602199246106794,0.5712074273504288,0.7174409212631396,0.09157975757506226,0.6981498611196519 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.26460148e-16 1.04272716e-17] [ 0.00000000e+00 1.00000000e+00 -2.01825876e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.685806806054782,0.4368674166929291,0.45812487106764016,80.11046749007333,0.4398632390307754,0.6096492192406637,0.7777875424133949,0.9223262928410134,0.5915150232929378,0.602199246106794,0.5712074273504288,0.7174409212631396,0.09157975757506226,0.6981498611196519 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038809542424565343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6572,0.43700034,0.45838494,80.1056,0.56048745,0.89037988,0.27737703,0.07761069,0.90853287,0.10302669,0.42930888,0.78252435,0.5914413,0.3016555 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14570e+01 1.15359e-06 -4.90590e+00] (Cartesian), [-0.99999312 -0.99999262 -0.99999053] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.657237691396041,0.4369948799057266,0.45838607036264845,80.10562580738709,0.4395128025609153,0.3903870096569566,0.222623218933494,0.07762015579539217,0.40854000394474066,0.3969735562251112,0.429318346607634,0.28253148026998254,0.9085589499347099,0.30166496578480606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.99987063e-18 4.50675127e-18] [ 0.00000000e+00 1.00000000e+00 1.01443867e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.657237691396041,0.4369948799057266,0.45838607036264845,80.10562580738709,0.4395128025609153,0.3903870096569566,0.222623218933494,0.07762015579539217,0.40854000394474066,0.3969735562251112,0.429318346607634,0.28253148026998254,0.9085589499347099,0.30166496578480606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003882775348591086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.6269,0.43711713,0.45862857,80.1004,0.56083731,0.89040408,0.27697163,0.077536377,0.90857816,0.10386125,0.42982914,0.78249625,0.59133457,0.30140033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.99186e-01 8.00716e-07 -2.40400e+00] (Cartesian), [-1.35611398e-06 -1.01136183e-06 -5.00006613e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.626872565718633,0.43711533769060273,0.45862652350217153,80.1004247727018,0.5608374843715703,0.6095947396330639,0.22302853845297485,0.9224570093538711,0.5914206597638025,0.3961389174075759,0.5701642489693044,0.7175025616751971,0.9086656062799343,0.6985930597573358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.05976537e-17 1.64928286e-17] [ 0.00000000e+00 1.00000000e+00 1.37131140e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.626872565718633,0.43711533769060273,0.45862652350217153,80.1004247727018,0.5608374843715703,0.6095947396330639,0.22302853845297485,0.9224570093538711,0.5914206597638025,0.3961389174075759,0.5701642489693044,0.7175025616751971,0.9086656062799343,0.6985930597573358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003884655764077317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5946,0.43723217,0.45884696,80.0951,0.56118385,0.89042046,0.27657153,0.077463635,0.90861793,0.10470193,0.43036702,0.78247253,0.591261,0.30109676 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09924e+01 -5.78073e-07 -2.48602e+00] (Cartesian), [-0.99999612 -0.99999637 -0.5000046 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.594644026433802,0.43722814907566865,0.4588435257092438,80.09505963189599,0.5611837278817557,0.3904242203475172,0.7765714097825671,0.0774590361654297,0.4086216897644619,0.6047018052010011,0.4303624234015544,0.28247628883607767,0.09126087821567459,0.301092165538686 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.40133865e-17 -3.56442835e-17] [ 0.00000000e+00 1.00000000e+00 -5.15192506e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.594644026433802,0.43722814907566865,0.4588435257092438,80.09505963189599,0.5611837278817557,0.3904242203475172,0.7765714097825671,0.0774590361654297,0.4086216897644619,0.6047018052010011,0.4303624234015544,0.28247628883607767,0.09126087821567459,0.301092165538686 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038865843927330898 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5605,0.43732778,0.4590313,80.0897,0.56152463,0.89042876,0.27617656,0.077391485,0.90865199,0.10554763,0.43092231,0.78245348,0.59122185,0.30074342 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.94134e-01 1.23591e-06 -4.78210e+00] (Cartesian), [-1.20435321e-06 -6.69147354e-07 -9.99991605e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.560490100152565,0.4373326619004698,0.45903447547435666,80.08971710165706,0.43847563745121976,0.6095703056527941,0.7761768275702788,0.9226169100679829,0.591347073198407,0.605547897511394,0.5690860869573724,0.7175455856871049,0.0912221219415511,0.699264972612488 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.88832468e-17 -2.95295439e-17] [ 0.00000000e+00 1.00000000e+00 -4.77392269e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.560490100152565,0.4373326619004698,0.45903447547435666,80.08971710165706,0.43847563745121976,0.6095703056527941,0.7761768275702788,0.9226169100679829,0.591347073198407,0.605547897511394,0.5690860869573724,0.7175455856871049,0.0912221219415511,0.699264972612488 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038885494232156433 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5244,0.43743111,0.45919007,80.0848,0.56185681,0.89042882,0.27578588,0.077318452,0.90868027,0.10639746,0.43149507,0.78243924,0.59121757,0.30033917 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95894e-01 -1.00050e-06 -2.38368e+00] (Cartesian), [-2.20931134e-06 -2.64396556e-06 -4.99991339e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.524351791929286,0.4374292597602914,0.4591959547316125,80.08477791409118,0.5618565931665894,0.3904263887562809,0.7757856676013679,0.07732711250949764,0.408677843708271,0.6063972416644032,0.43150372990758856,0.2824368110933555,0.09121734900605945,0.3003478294449591 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.41502582e-16 -4.80522050e-18] [ 0.00000000e+00 1.00000000e+00 -1.07668812e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.524351791929286,0.4374292597602914,0.4591959547316125,80.08477791409118,0.5618565931665894,0.3904263887562809,0.7757856676013679,0.07732711250949764,0.408677843708271,0.6063972416644032,0.43150372990758856,0.2824368110933555,0.09121734900605945,0.3003478294449591 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038905360726895102 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4862,0.43751788,0.4593275,80.0803,0.56217791,0.89042033,0.27539934,0.077243543,0.90870277,0.10725001,0.43208437,0.7824301,0.59124998,0.29988265 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94595e-01 5.31230e-07 -2.37577e+00] (Cartesian), [-6.09308407e-07 -3.77728679e-07 -5.00005717e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.486184287422574,0.43751662694251964,0.45932590796975586,80.08030154101374,0.5621780293606052,0.6095791746376791,0.22460077828333486,0.9227507395660741,0.5912967363076409,0.39275010542977395,0.5679099101524194,0.7175694021287413,0.9087501333645385,0.7001116338260607 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.10082054e-17 -3.01902117e-17] [ 0.00000000e+00 -1.00000000e+00 2.73184971e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.486184287422574,0.43751662694251964,0.45932590796975586,80.08030154101374,0.5621780293606052,0.6095791746376791,0.22460077828333486,0.9227507395660741,0.5912967363076409,0.39275010542977395,0.5679099101524194,0.7175694021287413,0.9087501333645385,0.7001116338260607 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00389253057523081 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4459,0.43759753,0.45942427,80.0767,0.56248439,0.89040326,0.27501564,0.077164827,0.90871969,0.10810408,0.43269016,0.78242616,0.5913195,0.29937259 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04455e+01 -9.63682e-08 -8.97953e-02] (Cartesian), [-9.99993848e-01 -9.99993891e-01 -6.10710440e-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=10.445944945492851,0.43759598508311487,0.45942008804024537,80.07674305824543,0.43751559171709276,0.3904093910692985,0.22498433803577902,0.07715872023912063,0.40872582108087885,0.3918958987364118,0.43268405305538993,0.28243228907856155,0.9086804754647624,0.29936647835082075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.77416503e-07 9.99999798e-01 -6.16852926e-08] [ 1.00000058e+00 5.77416503e-07 9.17859184e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.445944945492851,0.43759598508311487,0.45942008804024537,80.07674305824543,0.43751559171709276,0.3904093910692985,0.22498433803577902,0.07715872023912063,0.40872582108087885,0.3918958987364118,0.43268405305538993,0.28243228907856155,0.9086804754647624,0.29936647835082075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00389451551385173 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4036,0.43766581,0.45947557,80.0743,0.56277384,0.89037738,0.27463386,0.077080902,0.90873134,0.10895844,0.43331144,0.78242753,0.59142731,0.29880782 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11865e+01 2.67446e-07 -4.80531e+00] (Cartesian), [-0.99999648 -0.99999636 -0.99999639] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.403602846173978,0.43766663485150664,0.45947624181762137,80.07429312099677,0.43722622093208163,0.6096261977590158,0.7746339215221618,0.9229227081229419,0.5912722377731401,0.6089585014549859,0.5666921686178101,0.7175760507650013,0.0914273682155253,0.7011957870797969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.14886393e-18 2.59345132e-17] [ 0.00000000e+00 1.00000000e+00 -1.82106239e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.403602846173978,0.43766663485150664,0.45947624181762137,80.07429312099677,0.43722622093208163,0.6096261977590158,0.7746339215221618,0.9229227081229419,0.5912722377731401,0.6089585014549859,0.5666921686178101,0.7175760507650013,0.0914273682155253,0.7011957870797969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003896476958591535 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3591,0.43773108,0.45948972,80.0733,0.56304251,0.89034257,0.27425272,0.076989848,0.90873825,0.1098116,0.43394769,0.78243425,0.59157437,0.29818645 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11387e+01 -5.18068e-08 -4.78501e+00] (Cartesian), [-0.99999278 -0.9999928 -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=10.35913834661014,0.4377296511207327,0.45948991766345454,80.07330856616646,0.43695747536738117,0.3903497809498888,0.22574726816693635,0.0769962423763193,0.4087454591777091,0.3901883874540663,0.4339540825897201,0.28244146345692456,0.9084256146846198,0.29819284741395835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.55860717e-07 9.99999524e-01 -8.17670832e-08] [ 1.00000028e+00 5.55860717e-07 6.60333991e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.35913834661014,0.4377296511207327,0.45948991766345454,80.07330856616646,0.43695747536738117,0.3903497809498888,0.22574726816693635,0.0769962423763193,0.4087454591777091,0.3901883874540663,0.4339540825897201,0.28244146345692456,0.9084256146846198,0.29819284741395835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038983968591181375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3126,0.43778485,0.45945736,80.074,0.56328661,0.89029859,0.27387119,0.076889702,0.90874109,0.11066133,0.43459813,0.78244639,0.59176289,0.29750559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.88258e-01 -2.83812e-07 -2.33709e+00] (Cartesian), [-1.90280488e-06 -2.02853321e-06 -5.00007263e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.312550899169555,0.43778563193515446,0.45945625670184737,80.07401017485743,0.5632865485100397,0.39029662282635846,0.7738711312138429,0.07688243942733441,0.40873912656827227,0.6106612640717035,0.43459086584927054,0.2824444274123381,0.09176282713252835,0.2974983242804279 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.66528034e-07 -9.99999595e-01 9.27653934e-08] [-1.00000064e+00 -7.66528034e-07 -1.11012863e-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=10.312550899169555,0.43778563193515446,0.45945625670184737,80.07401017485743,0.5632865485100397,0.39029662282635846,0.7738711312138429,0.07688243942733441,0.40873912656827227,0.6106612640717035,0.43459086584927054,0.2824444274123381,0.09176282713252835,0.2974983242804279 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039002595068419765 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2638,0.43783979,0.45937177,80.0767,0.56350182,0.89024507,0.27348837,0.076778485,0.90874076,0.11150494,0.43526173,0.78246415,0.59199674,0.29676038 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10360e+01 5.05372e-07 -4.73927e+00] (Cartesian), [-0.99999211 -0.99999188 -0.99999698] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.263841426432602,0.4378360238730135,0.45937050614400743,80.07665023148377,0.43649829560931397,0.39025307235590234,0.22651174506876076,0.07678150616806256,0.40874876269659777,0.38849517634793596,0.435264748945716,0.2824721493822002,0.9080033706586618,0.2967634007555504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.26169382e-16 -3.24809022e-17] [ 0.00000000e+00 -1.00000000e+00 -1.86031144e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.263841426432602,0.4378360238730135,0.45937050614400743,80.07665023148377,0.43649829560931397,0.39025307235590234,0.22651174506876076,0.07678150616806256,0.40874876269659777,0.38849517634793596,0.435264748945716,0.2824721493822002,0.9080033706586618,0.2967634007555504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003902049473117619 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.213,0.43788309,0.45922843,80.0815,0.5636835,0.89018162,0.27310322,0.076653842,0.90873843,0.11233964,0.43593754,0.7824875,0.59227916,0.2959459 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02126e+01 -1.54342e-07 -8.69713e-02] (Cartesian), [-9.99993977e-01 -9.99994046e-01 -1.12551413e-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=10.213030568952817,0.43788239085575514,0.4592266301648775,80.0814826583123,0.4363164688601968,0.3901876094661254,0.22689674436349022,0.076652716077237,0.40874442117679144,0.3876603300882727,0.4359364104232766,0.28249349051009864,0.9077208082299781,0.2959447748127304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.71570391e-17 -2.05254081e-17] [ 0.00000000e+00 -1.00000000e+00 -8.79866376e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.213030568952817,0.43788239085575514,0.4592266301648775,80.0814826583123,0.4363164688601968,0.3901876094661254,0.22689674436349022,0.076652716077237,0.40874442117679144,0.3876603300882727,0.4359364104232766,0.28249349051009864,0.9077208082299781,0.2959447748127304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039037523644337136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1601,0.43792876,0.45902107,80.0888,0.56382807,0.89010788,0.27271428,0.076513354,0.90873555,0.11316357,0.43662428,0.78251608,0.59261066,0.29505944 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09238e+01 2.85194e-07 -4.68616e+00] (Cartesian), [-0.9999966 -0.99999647 -1.00000079] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.160144791597611,0.4379256588027185,0.4590196036814991,80.08884072811334,0.4361719933081185,0.3901113466642776,0.22728578578867062,0.07651256088260094,0.4087390163255906,0.3868364960690289,0.4366234878094375,0.2825195462055752,0.9073894009261797,0.29505864281268934 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.12021971e-16 5.32048783e-18] [0.00000000e+00 1.00000000e+00 3.25927669e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.160144791597611,0.4379256588027185,0.4590196036814991,80.08884072811334,0.4361719933081185,0.3901113466642776,0.22728578578867062,0.07651256088260094,0.4087390163255906,0.3868364960690289,0.4366234878094375,0.2825195462055752,0.9073894009261797,0.29505864281268934 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003905355304566071 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1052,0.43797253,0.45874401,80.099,0.56393021,0.89002321,0.27232079,0.076354148,0.90873387,0.11397322,0.43732092,0.78254975,0.59299572,0.29409372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04845e+01 -7.69982e-07 -2.37013e+00] (Cartesian), [-0.99999666 -0.99999701 -0.50000292] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.105226886407419,0.4379681243162877,0.45874218876504186,80.09898270834051,0.5639300383053896,0.3900263704858673,0.7723206116068162,0.07635122411424611,0.4087370299469728,0.6139730450647254,0.4373179976379007,0.28255291251742864,0.09299554730025003,0.2940907998053408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.66560443e-17 -4.88628738e-18] [ 0.00000000e+00 1.00000000e+00 1.09574665e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.105226886407419,0.4379681243162877,0.45874218876504186,80.09898270834051,0.5639300383053896,0.3900263704858673,0.7723206116068162,0.07635122411424611,0.4087370299469728,0.6139730450647254,0.4373179976379007,0.28255291251742864,0.09299554730025003,0.2940907998053408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003906847517445736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0483,0.43801439,0.458386,80.1122,0.56398415,0.88992677,0.27192234,0.076172986,0.90873544,0.11476455,0.43802605,0.78258822,0.59343925,0.29304002 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08022e+01 1.52488e-07 -4.62509e+00] (Cartesian), [-0.99999782 -0.99999775 -0.99999631] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.048334934386146,0.4380120961594065,0.45838605142311556,80.11222919134204,0.4360158823862931,0.3899289860827584,0.22807769267451172,0.0761766757407707,0.40873765155132613,0.3852354846116824,0.4380297350394833,0.2825904297203472,0.9065607799172788,0.29304370612333996 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.48914728e-17 -1.91217480e-17] [ 0.00000000e+00 -1.00000000e+00 -3.37878967e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.048334934386146,0.4380120961594065,0.45838605142311556,80.11222919134204,0.4360158823862931,0.3899289860827584,0.22807769267451172,0.0761766757407707,0.40873765155132613,0.3852354846116824,0.4380297350394833,0.2825904297203472,0.9065607799172788,0.29304370612333996 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003908221148428651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9895,0.43805996,0.45794084,80.1289,0.56398367,0.88981743,0.27151897,0.075966418,0.90874283,0.11553299,0.43873839,0.7826311,0.59394761,0.29188736 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07380e+01 -3.93158e-07 -4.59137e+00] (Cartesian), [-0.99999634 -0.99999652 -0.99999083] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.98954644041407,0.438059808664282,0.4579411532167446,80.12888092180825,0.43601624307061404,0.38982099605639386,0.2284809415371066,0.07597558465999477,0.40874640009942653,0.3844669168885008,0.4387475522972726,0.28263466550596994,0.9060523031679013,0.29189652847474834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.92710608e-07 9.99999784e-01 -6.34734740e-08] [ 1.00000059e+00 5.92710608e-07 9.26855407e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.98954644041407,0.438059808664282,0.4579411532167446,80.12888092180825,0.43601624307061404,0.38982099605639386,0.2284809415371066,0.07597558465999477,0.40874640009942653,0.3844669168885008,0.4387475522972726,0.28263466550596994,0.9060523031679013,0.29189652847474834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003909471625129089 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9289,0.438115,0.45740213,80.1494,0.56392195,0.88969383,0.27111097,0.075730113,0.90875905,0.11627348,0.43945645,0.7826777,0.59452724,0.29062288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03001e+01 2.60440e-07 -2.31539e+00] (Cartesian), [-0.99999101 -0.99999089 -0.50001136] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928947101510182,0.4381141403253824,0.4573963889668281,80.14939678245914,0.5639220111231634,0.38970288272371123,0.7711110304449638,0.07571875632157932,0.40876810780679973,0.6162735352284968,0.43944509541794785,0.2826867552959147,0.09452730053133115,0.2906115282179216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.12628635e-16 -7.04391397e-18] [ 0.00000000e+00 -1.00000000e+00 -2.09217018e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.928947101510182,0.4381141403253824,0.4573963889668281,80.14939678245914,0.5639220111231634,0.38970288272371123,0.7711110304449638,0.07571875632157932,0.40876810780679973,0.6162735352284968,0.43944509541794785,0.2826867552959147,0.09452730053133115,0.2906115282179216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003910597768818405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8666,0.43817526,0.45674295,80.1743,0.56379188,0.8895542,0.27069935,0.075459234,0.9087877,0.11698043,0.44017873,0.78272709,0.59518543,0.28923157 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.86632e+00 -8.45181e-07 -7.13788e-02] (Cartesian), [-9.99992229e-01 -9.99992620e-01 -4.35847822e-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=9.86664958977582,0.43817706750672536,0.45673849060928307,80.17427212584545,0.4362079222731359,0.3895617759660157,0.22930045147134226,0.07545487592265276,0.4087952789564413,0.38301937243762246,0.4401743683772179,0.2827346648211073,0.9048143699208916,0.2892272068667139 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.07874319e-16 2.04477519e-17] [ 0.00000000e+00 -1.00000000e+00 3.51425032e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.86664958977582,0.43817706750672536,0.45673849060928307,80.17427212584545,0.4362079222731359,0.3895617759660157,0.22930045147134226,0.07545487592265276,0.4087952789564413,0.38301937243762246,0.4401743683772179,0.2827346648211073,0.9048143699208916,0.2892272068667139 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003911605824751659 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8028,0.43825234,0.45595136,80.2042,0.56358606,0.88939654,0.27028523,0.075147899,0.90883285,0.11764839,0.44090388,0.78277785,0.59592869,0.28769666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65205e-01 -4.77460e-07 -2.20476e+00] (Cartesian), [-1.53581096e-06 -1.75808815e-06 -4.99999479e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.802768796160002,0.43825140968617543,0.4559531972867329,80.20423702759162,0.5635859515553057,0.3893948952855937,0.7702851171083973,0.07514841949533824,0.40883120338215906,0.6176482819284489,0.4409044048691866,0.2827762008597816,0.0959285820293286,0.28769718462395577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.47907352e-16 3.61876926e-17] [0.00000000e+00 1.00000000e+00 4.22257690e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.802768796160002,0.43825140968617543,0.4559531972867329,80.20423702759162,0.5635859515553057,0.3893948952855937,0.7702851171083973,0.07514841949533824,0.40883120338215906,0.6176482819284489,0.4409044048691866,0.2827762008597816,0.0959285820293286,0.28769718462395577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003912506556395549 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7374,0.43834083,0.45502906,80.2402,0.56329795,0.88921852,0.26986997,0.074789653,0.90889905,0.1182726,0.44163095,0.78282793,0.59676156,0.28600132 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00989e+01 -1.47778e-07 -2.24735e+00] (Cartesian), [-0.99999268 -0.99999275 -0.50000594] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.737445783823388,0.4383381887934096,0.4550247726913167,80.24016561547982,0.5632979202458154,0.3892258045487147,0.7698699312169135,0.07478371451207799,0.4089063358937417,0.618272561772669,0.44162501452935565,0.28283521638784004,0.09676152794313152,0.28599538480286446 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.58505197e-07 -1.00000026e+00 -4.80675990e-08] [-9.99999779e-01 3.58505197e-07 4.47180087e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.737445783823388,0.4383381887934096,0.4550247726913167,80.24016561547982,0.5632979202458154,0.3892258045487147,0.7698699312169135,0.07478371451207799,0.4089063358937417,0.618272561772669,0.44162501452935565,0.28283521638784004,0.09676152794313152,0.28599538480286446 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003913319279783355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6708,0.43844356,0.45394383,80.2831,0.56292229,0.88901773,0.26945409,0.074377603,0.90899097,0.11885045,0.44236026,0.78287461,0.59768377,0.28413113 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.67063e+00 -2.38061e-06 -5.56670e-02] (Cartesian), [-9.99995008e-01 -9.99996131e-01 -7.49149815e-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=9.670827510949234,0.43843780561319395,0.4539375394562348,80.28305623892193,0.4370771506543256,0.6109866974994553,0.7694535313794184,0.9256149050477707,0.5910134630170003,0.6188498887388278,0.5576322479465079,0.7171298189691804,0.09768320731499396,0.7158613805458185 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.32351137e-17 2.35852030e-17] [ 0.00000000e+00 -1.00000000e+00 9.70741523e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.670827510949234,0.43843780561319395,0.4539375394562348,80.28305623892193,0.4370771506543256,0.6109866974994553,0.7694535313794184,0.9256149050477707,0.5910134630170003,0.6188498887388278,0.5576322479465079,0.7171298189691804,0.09768320731499396,0.7158613805458185 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914070593164893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6031,0.43854589,0.45267674,80.3339,0.56245712,0.88879218,0.2690359,0.073905523,0.90911263,0.11938382,0.44309437,0.78291443,0.59868548,0.28207964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54101e-01 -6.77930e-07 -2.14451e+00] (Cartesian), [-1.96817477e-06 -2.29012378e-06 -4.99998907e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.603056668723445,0.43854912873961605,0.4526786287862021,80.33385164703046,0.5624569625768465,0.6112056944410469,0.23096393718466454,0.926095570173223,0.590885243150399,0.3806160192001557,0.556906727654269,0.717083438425395,0.9013143590431183,0.7179214560432194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.84173357e-17 -1.31188017e-17] [ 0.00000000e+00 -1.00000000e+00 1.76071280e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.603056668723445,0.43854912873961605,0.4526786287862021,80.33385164703046,0.5624569625768465,0.6112056944410469,0.23096393718466454,0.926095570173223,0.590885243150399,0.3806160192001557,0.556906727654269,0.717083438425395,0.9013143590431183,0.7179214560432194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003914793762057821 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5342,0.43867341,0.4512387,80.3932,0.56190553,0.88854091,0.26860948,0.073369591,0.90926632,0.11988161,0.44383971,0.7829435,0.5997426,0.27985493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02339e+01 -6.99189e-07 -4.28572e+00] (Cartesian), [-0.99999416 -0.99999449 -0.99998157] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.534248140844365,0.4386698689517878,0.4512414792215571,80.39316707347844,0.4380943013190046,0.61146476363044,0.7686093113469384,0.9266488420466112,0.5907393532950749,0.6198814474703864,0.556178721142714,0.7170621711645657,0.09974243054485321,0.7201635014116867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.43832592e-16 1.40115795e-17] [ 0.00000000e+00 -1.00000000e+00 -1.45833043e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.534248140844365,0.4386698689517878,0.4512414792215571,80.39316707347844,0.4380943013190046,0.61146476363044,0.7686093113469384,0.9266488420466112,0.5907393532950749,0.6198814474703864,0.556178721142714,0.7170621711645657,0.09974243054485321,0.7201635014116867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003915525250519329 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4645,0.43879761,0.44962756,80.4607,0.56127567,0.88826454,0.26816369,0.07277036,0.90945167,0.12036056,0.44460797,0.7829582,0.60081555,0.27748364 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.45508e-01 7.74285e-07 -2.09952e+00] (Cartesian), [-1.03694069e-06 -6.64059600e-07 -5.00003001e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464483022697465,0.4387969392519249,0.4496273654759418,80.46071697757586,0.5612758597829602,0.6117346097006808,0.23183650015867038,0.9272266398121674,0.5905474825065045,0.37963963076023327,0.555389027787379,0.7170409480850521,0.8991846332050504,0.722513357153995 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.33990917e-16 2.21325815e-17] [ 0.00000000e+00 1.00000000e+00 -5.62299411e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.464483022697465,0.4387969392519249,0.4496273654759418,80.46071697757586,0.5612758597829602,0.6117346097006808,0.23183650015867038,0.9272266398121674,0.5905474825065045,0.37963963076023327,0.555389027787379,0.7170409480850521,0.8991846332050504,0.722513357153995 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039163036243358516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3938,0.4389278,0.44784858,80.5352,0.56057913,0.88796517,0.26768314,0.072113529,0.90966554,0.12084298,0.44541585,0.78295601,0.60185549,0.27500708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.39377e+00 1.50451e-07 -2.26631e-02] (Cartesian), [-9.99998141e-01 -9.99998068e-01 -7.97733195e-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=9.393809625636417,0.43892770108571727,0.44784391504360704,80.53523580227572,0.43942090906895725,0.612036723661695,0.7676831733923315,0.9278784937021292,0.590336358637463,0.6208430115193662,0.5545761752859184,0.7170458828948956,0.10185552545089654,0.7249849421316847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.46987234e-17 1.14238838e-17] [ 0.00000000e+00 1.00000000e+00 -1.93455982e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.393809625636417,0.43892770108571727,0.44784391504360704,80.53523580227572,0.43942090906895725,0.612036723661695,0.7676831733923315,0.9278784937021292,0.590336358637463,0.6208430115193662,0.5545761752859184,0.7170458828948956,0.10185552545089654,0.7249849421316847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003917170357184272 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3223,0.43906547,0.44589854,80.6144,0.55982647,0.88764597,0.26715064,0.071409767,0.90990279,0.12135188,0.44628503,0.78293591,0.60281238,0.27247353 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.36178e-01 2.32895e-06 -2.05104e+00] (Cartesian), [-2.52456636e-06 -1.38656595e-06 -5.00001922e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.32226059172466,0.4390626578235842,0.44589984140785266,80.6143935258988,0.5598270370349598,0.6123520766753341,0.2328499324622223,0.9285883119114096,0.5900952567165356,0.37864868472058383,0.5537130508104955,0.7170621374530068,0.8971881878723562,0.7275245492876883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.59716179e-17 1.65298590e-17] [0.00000000e+00 1.00000000e+00 3.35392764e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.32226059172466,0.4390626578235842,0.44589984140785266,80.6143935258988,0.5598270370349598,0.6123520766753341,0.2328499324622223,0.9285883119114096,0.5900952567165356,0.37864868472058383,0.5537130508104955,0.7170621374530068,0.8971881878723562,0.7275245492876883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003918177913009723 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2499,0.43920475,0.44379939,80.6949,0.55902233,0.88731016,0.26654969,0.070672884,0.91015784,0.12190587,0.44724195,0.78289827,0.60364289,0.26992741 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31351e-01 -1.52937e-06 -2.02565e+00] (Cartesian), [-1.25661607e-07 -8.78558407e-07 -5.00009360e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249886667289081,0.4392084628119017,0.44379629722680664,80.69494224456984,0.5590219496565099,0.6126893332657191,0.23344992856523908,0.9293177562435113,0.5898416619448517,0.3780937506183949,0.5527486882487183,0.717101224192757,0.8963567306379981,0.7300632345795293 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.70496593e-07 1.00000029e+00 6.92200534e-08] [ 9.99999387e-01 -6.70496593e-07 -9.21118995e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.249886667289081,0.4392084628119017,0.44379629722680664,80.69494224456984,0.5590219496565099,0.6126893332657191,0.23344992856523908,0.9293177562435113,0.5898416619448517,0.3780937506183949,0.5527486882487183,0.717101224192757,0.8963567306379981,0.7300632345795293 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003919405826618467 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1768,0.43937974,0.44151556,80.7733,0.55816088,0.8869602,0.2658665,0.069917114,0.91042647,0.12251591,0.44831957,0.78284394,0.60431409,0.26739949 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26509e-01 -2.13759e-07 -1.99936e+00] (Cartesian), [-4.28717168e-07 -5.34745661e-07 -4.99996513e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176794573395545,0.4393805280221149,0.44151768757776294,80.77332055662121,0.5581608288290784,0.6130393220334642,0.23413345148241674,0.9300863723210611,0.5895730444150431,0.3774840323793665,0.5516839162710194,0.7171555749089398,0.8956858534449615,0.7326039957321597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.40423577e-16 -1.03370640e-17] [ 0.00000000e+00 1.00000000e+00 -1.03395105e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.176794573395545,0.4393805280221149,0.44151768757776294,80.77332055662121,0.5581608288290784,0.6130393220334642,0.23413345148241674,0.9300863723210611,0.5895730444150431,0.3774840323793665,0.5516839162710194,0.7171555749089398,0.8956858534449615,0.7326039957321597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003920990098846295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1032,0.43960366,0.43902144,80.8459,0.55722085,0.88659714,0.26508835,0.069154469,0.91070713,0.12318615,0.44956415,0.78277259,0.6047972,0.26490225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21721e-01 -1.63091e-06 -1.97219e+00] (Cartesian), [-2.78776640e-07 -1.09385825e-06 -5.00003709e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.103184725037162,0.4396079527673055,0.43902061443610096,80.84591463700399,0.5572204462435362,0.6134021749692546,0.23491124411016306,0.9308418218343817,0.5892921803197135,0.37681344638290415,0.5504321426037215,0.7172267222268516,0.8952023929531159,0.7350940407285866 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.40100952e-17 -3.43686824e-18] [ 0.00000000e+00 1.00000000e+00 -3.62565198e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.103184725037162,0.4396079527673055,0.43902061443610096,80.84591463700399,0.5572204462435362,0.6134021749692546,0.23491124411016306,0.9308418218343817,0.5892921803197135,0.37681344638290415,0.5504321426037215,0.7172267222268516,0.8952023929531159,0.7350940407285866 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003923189698351103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.0294,0.43994064,0.43620839,80.9091,0.55615477,0.88622106,0.26419875,0.068392126,0.91100167,0.1239184,0.45105456,0.78267975,0.6050525,0.26242947 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.66333e+00 2.29340e-06 -3.86022e+00] (Cartesian), [-0.99999755 -0.99999639 -0.99997765] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029420607596853,0.43994479229102723,0.43621269365723514,80.90906623898226,0.4438458043695498,0.613781973516242,0.7641993234883938,0.9316302253353879,0.5890013583147371,0.6239189772563627,0.5489677913258051,0.7173232779563603,0.10505307299780987,0.7375928784439125 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.63286389e-16 -7.67681655e-18] [ 0.00000000e+00 1.00000000e+00 -2.04021155e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.029420607596853,0.43994479229102723,0.43621269365723514,80.90906623898226,0.4438458043695498,0.613781973516242,0.7641993234883938,0.9316302253353879,0.5890013583147371,0.6239189772563627,0.5489677913258051,0.7173232779563603,0.10505307299780987,0.7375928784439125 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003926604955567799 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9562,0.44051048,0.43288448,80.9588,0.55484726,0.88583222,0.26316192,0.067622248,0.91131764,0.12472282,0.4529667,0.78254767,0.6049865,0.25994619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.95611e+00 2.33578e-06 3.62142e-02] (Cartesian), [-9.99994375e-01 -9.99993191e-01 -6.83496615e-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=8.956234731664162,0.44051403232330416,0.43287970897269085,80.95882605312238,0.4451533337249005,0.6141739978170773,0.7631625162129698,0.9323709172954502,0.5886885796734862,0.6247234139259077,0.5470264653533645,0.7174585462228378,0.10498708830356161,0.7400469799810931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.97023399e-17 1.42619381e-17] [ 0.00000000e+00 1.00000000e+00 1.48558953e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.956234731664162,0.44051403232330416,0.43287970897269085,80.95882605312238,0.4451533337249005,0.6141739978170773,0.7631625162129698,0.9323709172954502,0.5886885796734862,0.6247234139259077,0.5470264653533645,0.7174585462228378,0.10498708830356161,0.7400469799810931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003933693413012802 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8863,0.44181493,0.42815345,80.9923,0.55280154,0.88543844,0.26181784,0.066725358,0.91168787,0.1256875,0.45601758,0.78227823,0.60417666,0.25727247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07650e-01 -4.75683e-07 -1.87731e+00] (Cartesian), [-1.61932058e-06 -1.86163832e-06 -5.00000186e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886271057557217,0.44181743703020004,0.42815448526310984,80.99233989619881,0.5528014147247142,0.6145598220828552,0.23818203571357421,0.9332744560981279,0.5883103903285294,0.37431237466326056,0.5439822342809864,0.7177200305986906,0.8958232199200451,0.7427273411753605 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.04544783e-16 3.54115231e-17] [ 0.00000000e+00 -1.00000000e+00 -2.86029415e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.886271057557217,0.44181743703020004,0.42815448526310984,80.99233989619881,0.5528014147247142,0.6145598220828552,0.23818203571357421,0.9332744560981279,0.5883103903285294,0.37431237466326056,0.5439822342809864,0.7177200305986906,0.8958232199200451,0.7427273411753605 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004144054837079293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9591,0.4770122,0.37460236,79.6832,0.50993125,0.88489951,0.25410744,0.058623028,0.91455129,0.13054843,0.52206699,0.77639717,0.58513618,0.23702348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.22836e-01 -8.67557e-08 -3.29779e+00] (Cartesian), [-2.77299182e-06 -2.81359237e-06 -9.99989880e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959058452948563,0.477016879724736,0.3746063293966373,79.6832268275973,0.4900687247331942,0.3848967179156486,0.24589254017348858,0.058633148067369856,0.41454849913986513,0.369451551259258,0.5220771124661843,0.276394376445813,0.9148638025334936,0.23703359569301652 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.79400104e-16 -1.08945961e-17] [ 0.00000000e+00 -1.00000000e+00 1.68609795e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.959058452948563,0.477016879724736,0.3746063293966373,79.6832268275973,0.4900687247331942,0.3848967179156486,0.24589254017348858,0.058633148067369856,0.41454849913986513,0.369451551259258,0.5220771124661843,0.276394376445813,0.9148638025334936,0.23703359569301652 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00411980505337527 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9032,0.4777945,0.99639455,158.6405,0.23926114,0.79969242,0.0048245349,0.93397594,0.30712213,0.87861339,0.47179141,0.73495947,0.33719352,0.76232178 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.54628 1.06347 -1.61593] (Cartesian), [-5.00002725e-01 -2.86939549e-06 -5.00012940e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.903181229357363,0.4777934001355651,0.3699879213265407,78.77237494544354,0.010738790633296524,0.3842807182717507,0.25482446252255203,0.06601112274304732,0.4146664844170733,0.12861332218713356,0.5281956529665996,0.7773595196048138,0.08719344488307743,0.23766527620067324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.78015960e-17 9.35069213e-18] [ 0.00000000e+00 1.00000000e+00 8.08736032e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.903181229357363,0.4777934001355651,0.3699879213265407,78.77237494544354,0.010738790633296524,0.3842807182717507,0.25482446252255203,0.06601112274304732,0.4146664844170733,0.12861332218713356,0.5281956529665996,0.7773595196048138,0.08719344488307743,0.23766527620067324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004018659510805276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9575,0.49907898,0.95605917,159.9181,0.21968346,0.73282705,0.013137171,0.86274815,0.24188059,0.8594865,0.40650572,0.74098998,0.35235327,0.77465251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.63144 1.11763 -1.58382] (Cartesian), [-5.00004593e-01 -1.60015515e-06 -5.00006006e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459883112644,0.49908046434330744,0.3437765688498491,72.72863226449387,0.030318037735936887,0.6200757997511765,0.7368643257215155,0.8627421428255815,0.5853717802977347,0.8905150010562293,0.4064997107585657,0.2163343741221988,0.8976482305191023,0.7746465034607988 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.66159819e-17 1.56556888e-17] [ 0.00000000e+00 1.00000000e+00 -5.49562163e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.957459883112644,0.49908046434330744,0.3437765688498491,72.72863226449387,0.030318037735936887,0.6200757997511765,0.7368643257215155,0.8627421428255815,0.5853717802977347,0.8905150010562293,0.4064997107585657,0.2163343741221988,0.8976482305191023,0.7746465034607988 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004025154603783443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8246,0.50260635,0.95819641,159.8826,0.216748,0.73015866,0.01276672,0.85985481,0.23972964,0.85875322,0.40412993,0.7398306,0.35239281,0.77399793 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61318 1.10882 -0.263871] (Cartesian), [-9.99995642e-01 -4.99997049e-01 -5.64874536e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824625981021672,0.5026040187365438,0.344480881597093,73.07904512560707,0.46674729810166005,0.6203075129836171,0.7627660164203465,0.8598491563704487,0.5856033607103603,0.6087525140592969,0.4041242862097292,0.7158363289958045,0.1023921071585073,0.7739922814802103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.84588547e-17 3.24879964e-17] [ 0.00000000e+00 -1.00000000e+00 -7.87289198e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.824625981021672,0.5026040187365438,0.344480881597093,73.07904512560707,0.46674729810166005,0.6203075129836171,0.7627660164203465,0.8598491563704487,0.5856033607103603,0.6087525140592969,0.4041242862097292,0.7158363289958045,0.1023921071585073,0.7739922814802103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004032055917325561 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6896,0.5063179,0.96038943,159.8398,0.2141422,0.72758077,0.01232405,0.85707072,0.23753625,0.85806438,0.40171742,0.7386403,0.35236729,0.77333137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.26079 1.09993 -3.14794] (Cartesian), [-0.99999504 -0.49999324 -0.99995681] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.689632896544365,0.5063164543715007,0.34532621399160296,73.43416498923403,0.46414310047988905,0.6205159063008767,0.7623249527786609,0.8571139077395786,0.5858246878122941,0.6080652841125399,0.40176060739537256,0.7153147830070394,0.10236818911240271,0.7733745625863457 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.23535979e-18 8.61548805e-18] [ 0.00000000e+00 1.00000000e+00 -1.30601952e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.689632896544365,0.5063164543715007,0.34532621399160296,73.43416498923403,0.46414310047988905,0.6205159063008767,0.7623249527786609,0.8571139077395786,0.5858246878122941,0.6080652841125399,0.40176060739537256,0.7153147830070394,0.10236818911240271,0.7733745625863457 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004039147382067621 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5542,0.51005354,0.9625681,159.7931,0.21183699,0.72513351,0.011822323,0.85442384,0.23537688,0.85742744,0.39935185,0.73743374,0.35229275,0.77265937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14029 1.09078 -3.092 ] (Cartesian), [-0.99999272 -0.49999241 -0.99996673] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239593044326,0.510053201588719,0.3462513397514324,73.78588435063867,0.4618371496626513,0.6207171098988429,0.7618224778117031,0.8544571110035903,0.5860324646705819,0.6074275976807388,0.39938512302172824,0.714781803755314,0.10229290351436723,0.772692644749899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.16681131e-17 -5.99083274e-18] [ 0.00000000e+00 1.00000000e+00 1.34802862e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.554239593044326,0.510053201588719,0.3462513397514324,73.78588435063867,0.4618371496626513,0.6207171098988429,0.7618224778117031,0.8544571110035903,0.5860324646705819,0.6074275976807388,0.39938512302172824,0.714781803755314,0.10229290351436723,0.772692644749899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004045116146535357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.4204,0.5136098,0.96469289,159.7471,0.20980664,0.72286753,0.011279116,0.85195071,0.23333797,0.85684808,0.3971288,0.73622644,0.35219253,0.77198531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.02155 1.0812 -3.0373 ] (Cartesian), [-0.99999748 -0.49999811 -0.99998443] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.42040219575359,0.5136103188105843,0.3471781258236607,74.12713859314437,0.45980632392804843,0.6209190283017685,0.76127880019332,0.8519662876285852,0.5862113790028534,0.6068477629684836,0.3971443775612338,0.7142433443893095,0.10219220997790568,0.7720008815215018 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.24397639e-17 -7.21275955e-18] [ 0.00000000e+00 1.00000000e+00 -1.54567635e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.42040219575359,0.5136103188105843,0.3471781258236607,74.12713859314437,0.45980632392804843,0.6209190283017685,0.76127880019332,0.8519662876285852,0.5862113790028534,0.6068477629684836,0.3971443775612338,0.7142433443893095,0.10219220997790568,0.7720008815215018 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040448827019185195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2894,0.51684078,0.96674066,159.7053,0.20801593,0.72080492,0.01070874,0.8496618,0.23147065,0.85632537,0.39510645,0.73502538,0.35208824,0.77130722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90553 1.07107 -2.98369] (Cartesian), [-0.99999264 -0.4999928 -0.99998287] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448380909466,0.5168355277618649,0.34804422209675817,74.45480537984227,0.45801584460649114,0.6211504046917153,0.7607086567581489,0.8496789257955155,0.5863714776931439,0.6063252908177427,0.3951235782442146,0.7137254385270022,0.10208816020700608,0.7713243549283184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.71599303e-08 -1.00000035e+00 -4.16657113e-08] [-1.00000024e+00 9.71599303e-08 -1.30571232e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.289448380909466,0.5168355277618649,0.34804422209675817,74.45480537984227,0.45801584460649114,0.6211504046917153,0.7607086567581489,0.8496789257955155,0.5863714776931439,0.6063252908177427,0.3951235782442146,0.7137254385270022,0.10208816020700608,0.7713243549283184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004044283385394857 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.162,0.51963979,0.96870865,159.6697,0.20642521,0.71893938,0.010120325,0.84754186,0.22978652,0.85585233,0.39330076,0.73383101,0.35199679,0.77062247 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03977 -1.06032 -0.0549866] (Cartesian), [-5.84786614e-06 -4.99997837e-01 -5.54351722e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982229692729,0.5196468009526453,0.3488121013862177,74.76898787302729,0.45642921981917406,0.6213956741520406,0.7601243309007787,0.8475413078223493,0.5864839210517785,0.6058563387387323,0.3933002036111566,0.7132066981302432,0.10200079612580867,0.7706219142214619 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.19725291e-17 -1.09372782e-17] [ 0.00000000e+00 1.00000000e+00 2.03294365e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.161982229692729,0.5196468009526453,0.3488121013862177,74.76898787302729,0.45642921981917406,0.6213956741520406,0.7601243309007787,0.8475413078223493,0.5864839210517785,0.6058563387387323,0.3933002036111566,0.7132066981302432,0.10200079612580867,0.7706219142214619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004043297938724354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.038,0.52203284,0.97061458,159.6412,0.20499628,0.71724159,0.0095165729,0.84555555,0.22826264,0.85541836,0.39169076,0.73263785,0.35192948,0.76992785 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.35504 -1.04902 -1.51356] (Cartesian), [-0.50000075 -1.00000198 -0.49998409] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.03799066817648,0.522029680895952,0.3494674767843575,75.07258792649992,0.045003103028436464,0.6216846666603408,0.7404828136756705,0.8455714661012359,0.5865705150767058,0.8945810257844848,0.39170667516365043,0.21270863392834327,0.8980699023632635,0.7699437629587165 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.50255900e-17 2.02028226e-17] [ 0.00000000e+00 -1.00000000e+00 -6.56919898e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.03799066817648,0.522029680895952,0.3494674767843575,75.07258792649992,0.045003103028436464,0.6216846666603408,0.7404828136756705,0.8455714661012359,0.5865705150767058,0.8945810257844848,0.39170667516365043,0.21270863392834327,0.8980699023632635,0.7699437629587165 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004041911723358714 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.9172,0.52399838,0.97246501,159.6199,0.20369933,0.71567332,0.0088965734,0.84365952,0.22685666,0.85501131,0.39023581,0.73143838,0.35189509,0.76922106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97883 -1.03715 -0.0439116] (Cartesian), [-3.77028335e-06 -4.99998836e-01 -1.57760062e-05] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.917183180211585,0.5240046676808507,0.3500067924578154,75.36998648842942,0.45370180042384467,0.62201249680622,0.7588990405418226,0.8436437416162648,0.5866195411229882,0.605013776647406,0.39022003514341685,0.7122160127297235,0.10189755680273654,0.7692052865044916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.00475308e-17 -2.42392026e-17] [ 0.00000000e+00 1.00000000e+00 3.51637303e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.917183180211585,0.5240046676808507,0.3500067924578154,75.36998648842942,0.45370180042384467,0.62201249680622,0.7588990405418226,0.8436437416162648,0.5866195411229882,0.605013776647406,0.39022003514341685,0.7122160127297235,0.10189755680273654,0.7692052865044916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004040099321433873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.7992,0.52560519,0.97431788,159.6063,0.20251181,0.71419358,0.0082585159,0.84180657,0.22551665,0.85461827,0.38888708,0.73022591,0.35190316,0.7685017 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.47245 1.02482 -2.77621] (Cartesian), [-0.99999223 -0.49999105 -0.99998171] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.79924685790543,0.5255982217976781,0.35042704854002876,75.66638380732569,0.4525124012187701,0.6223953733483958,0.7582591087437449,0.8418248569798026,0.5866379346303774,0.6046188580968688,0.3889053691376567,0.7117325715949443,0.10190374820805456,0.7685199862763659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.63245935e-17 -1.20081581e-17] [ 0.00000000e+00 -1.00000000e+00 -1.84485738e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.79924685790543,0.5255982217976781,0.35042704854002876,75.66638380732569,0.4525124012187701,0.6223953733483958,0.7582591087437449,0.8418248569798026,0.5866379346303774,0.6046188580968688,0.3889053691376567,0.7117325715949443,0.10190374820805456,0.7685199862763659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004037832170255036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684,0.52682197,0.97617126,159.6008,0.20141892,0.71277311,0.0075997813,0.83996083,0.22420362,0.8542267,0.38760869,0.72899685,0.35196436,0.76777235 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.37051 1.01203 -2.72463] (Cartesian), [-0.9999986 -0.49999819 -0.99998643] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684001834752701,0.526824020300947,0.35072108569209426,75.96575010839986,0.45141911806270985,0.6228138900164621,0.7575999827555839,0.8399743965706279,0.5865965313662638,0.6042269009500731,0.38762225751395407,0.7112261061673801,0.10196455680018275,0.7677859123686399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.22079344e-17 -3.13034464e-17] [ 0.00000000e+00 1.00000000e+00 -7.81182100e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.684001834752701,0.526824020300947,0.35072108569209426,75.96575010839986,0.45141911806270985,0.6228138900164621,0.7575999827555839,0.8399743965706279,0.5865965313662638,0.6042269009500731,0.38762225751395407,0.7112261061673801,0.10196455680018275,0.7677859123686399 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004035085398793547 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.5714,0.52768312,0.97803577,159.604,0.20041075,0.7113963,0.0069171685,0.83810031,0.22289711,0.8538247,0.38638229,0.7277501,0.35208973,0.76703764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.18902 0.998825 -1.32255 ] (Cartesian), [-5.00002430e-01 -1.29269497e-06 -5.00008649e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391431343069,0.5276825200165249,0.35087844596925905,76.27030836894681,0.04958981557557285,0.623294123283465,0.7430834002179718,0.8380916639356364,0.5865129631008763,0.8961758718122574,0.38637363888157616,0.21071059262114789,0.8979108434558114,0.7670289921508007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.53516077e-17 2.39037142e-17] [0.00000000e+00 1.00000000e+00 4.20735805e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.571391431343069,0.5276825200165249,0.35087844596925905,76.27030836894681,0.04958981557557285,0.623294123283465,0.7430834002179718,0.8380916639356364,0.5865129631008763,0.8961758718122574,0.38637363888157616,0.21071059262114789,0.8979108434558114,0.7670289921508007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004031832577621892 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.4614,0.52817166,0.97993674,159.6169,0.19948045,0.71004719,0.0062085083,0.83620194,0.22157325,0.85339891,0.38518628,0.72648771,0.35229154,0.76630519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.1728 0.985226 -2.62033 ] (Cartesian), [-0.99999977 -0.49999764 -0.99999642] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.461405234374166,0.5281695637006005,0.3508857943150725,76.58227785032192,0.4494815145995904,0.3761560364814569,0.2437925608399518,0.16380164945757714,0.413614317939033,0.3966021562930336,0.6148173068603313,0.28981877383992205,0.8977095324854548,0.23369839611051346 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.19809360e-16 1.28480127e-17] [ 0.00000000e+00 1.00000000e+00 -2.59518155e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.461405234374166,0.5281695637006005,0.3508857943150725,76.58227785032192,0.4494815145995904,0.3761560364814569,0.2437925608399518,0.16380164945757714,0.413614317939033,0.3966021562930336,0.6148173068603313,0.28981877383992205,0.8977095324854548,0.23369839611051346 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040280526195257986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.3541,0.52827674,0.98186046,159.6403,0.19862377,0.7087074,0.0054733004,0.83423967,0.22020169,0.85293388,0.38399245,0.72521388,0.35258244,0.76558431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11935 0.97125 -1.2754 ] (Cartesian), [-5.00009224e-01 -8.75447693e-06 -5.00030977e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052403079016,0.5282796661110387,0.3507275909592701,76.90418680610728,0.05137646498756521,0.6244587360853529,0.7445269346032958,0.8342086975130665,0.586200249252365,0.8970663585101056,0.3839614758417409,0.2096205833339495,0.8974177906991289,0.765553329314248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.05751209e-16 4.17328947e-18] [ 0.00000000e+00 -1.00000000e+00 2.68506624e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.354052403079016,0.5282796661110387,0.3507275909592701,76.90418680610728,0.05137646498756521,0.6244587360853529,0.7445269346032958,0.8342086975130665,0.586200249252365,0.8970663585101056,0.3839614758417409,0.2096205833339495,0.8974177906991289,0.765553329314248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004023734759952339 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.2494,0.52800232,0.98386073,159.6757,0.19783827,0.70734712,0.0047131759,0.83217439,0.21873504,0.85241081,0.38275555,0.72393259,0.35297499,0.76488376 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.08542 0.956924 -1.25125 ] (Cartesian), [-5.00004374e-01 -6.79986162e-06 -5.00019889e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.5] INFO:kim_tools.aflow_util.core:Failed to solve equations for prototype A2B5_mC28_15_f_e2f on this shift attempt INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.5, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361536820097,0.5280071292251423,0.3503828011986852,77.24036953483684,0.05216051510146258,0.6251671425620675,0.7452856109796179,0.8321545051930563,0.5859738957411484,0.8975879779313765,0.38273566397457004,0.20904324304672706,0.8970237976917249,0.7648638686098235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.27759044e-16 1.24816418e-17] [0.00000000e+00 1.00000000e+00 1.24816418e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.249361536820097,0.5280071292251423,0.3503828011986852,77.24036953483684,0.05216051510146258,0.6251671425620675,0.7452856109796179,0.8321545051930563,0.5859738957411484,0.8975879779313765,0.38273566397457004,0.20904324304672706,0.8970237976917249,0.7648638686098235 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 0.003870893953840062 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3894,0.42353416,0.42812615,80.3684,0.55117286,0.87963755,0.31067513,0.089440513,0.90539278,0.045600388,0.39047211,0.78461088,0.62139711,0.28539681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17973e+01 2.27779e-07 -2.40368e+00] (Cartesian), [-0.99999692 -0.99999683 -0.4999971 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.389421118982556,0.42353540091838593,0.4281269197240165,80.36841268612677,0.5511729045735649,0.6203655797621268,0.1893249151063129,0.9105623825323876,0.0946103450852045,0.95439965939813,0.609530786807126,0.7153922400589248,0.8786029378656104,0.714606089064076 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.17299110e-07 9.99999938e-01 -3.43189505e-08] [ 1.00000052e+00 4.17299110e-07 6.70612820e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.389421118982556,0.42353540091838593,0.4281269197240165,80.36841268612677,0.5511729045735649,0.6203655797621268,0.1893249151063129,0.9105623825323876,0.0946103450852045,0.95439965939813,0.609530786807126,0.7153922400589248,0.8786029378656104,0.714606089064076 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003870810454415061 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3996,0.42342714,0.42796238,80.372,0.55107103,0.87955556,0.31081076,0.089555036,0.90533899,0.045147135,0.38997142,0.78461851,0.62124117,0.28559894 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.08148e-01 -6.34667e-08 -2.40492e+00] (Cartesian), [-1.64583299e-06 -1.67213010e-06 -5.00002602e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.399553297821422,0.4234285155612286,0.42796281298999017,80.37196182678453,0.5510710167576185,0.62044277954004,0.18918922478019876,0.910442362785562,0.09465935493633015,0.9548528518000394,0.6100259834045181,0.7153798308836627,0.8787588139254503,0.7143984555299885 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.98685331e-16 5.46587272e-18] [ 0.00000000e+00 -1.00000000e+00 -1.39459143e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.399553297821422,0.4234285155612286,0.42796281298999017,80.37196182678453,0.5510710167576185,0.62044277954004,0.18918922478019876,0.910442362785562,0.09465935493633015,0.9548528518000394,0.6100259834045181,0.7153798308836627,0.8787588139254503,0.7143984555299885 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003870728404010111 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4097,0.42332401,0.42780266,80.3753,0.55096843,0.8794748,0.31094084,0.089669319,0.90528456,0.044701481,0.38947538,0.78462684,0.62107851,0.28580609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.08348e-01 1.39626e-07 -2.40614e+00] (Cartesian), [-6.27866054e-07 -5.70049712e-07 -4.99997123e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40969219619929,0.423322891704142,0.4278042606725427,80.37533000307776,0.5509684618198478,0.37947420401914234,0.8109408659229279,0.08967219552383865,0.9052839633974641,0.044701509759941735,0.389478253539848,0.28462624215689103,0.12107853409587085,0.2858089659902472 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.93935209e-17 -3.39178999e-17] [ 0.00000000e+00 -1.00000000e+00 7.82309483e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40969219619929,0.423322891704142,0.4278042606725427,80.37533000307776,0.5509684618198478,0.37947420401914234,0.8109408659229279,0.08967219552383865,0.9052839633974641,0.044701509759941735,0.389478253539848,0.28462624215689103,0.12107853409587085,0.2858089659902472 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038706487727957397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4198,0.42322107,0.42765197,80.3784,0.55086472,0.87939512,0.31106553,0.089783369,0.90522942,0.044263087,0.38898342,0.78463596,0.62090922,0.28601826 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22369e+01 9.38472e-08 -4.81278e+00] (Cartesian), [-0.99999306 -0.99999302 -0.99999832] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.419844133261801,0.4232184375636264,0.4276510219332593,80.37842859224399,0.44913530139060054,0.6206118389403901,0.8110655469218899,0.9102183090539131,0.0947775476530921,0.04426310625899923,0.6110182558761803,0.7153710046138488,0.12090923582691107,0.7139834163432379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.12131851e-07 -9.99999903e-01 -2.25151435e-08] [-9.99999329e-01 4.12131851e-07 7.74181558e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.419844133261801,0.4232184375636264,0.4276510219332593,80.37842859224399,0.44913530139060054,0.6206118389403901,0.8110655469218899,0.9102183090539131,0.0947775476530921,0.04426310625899923,0.6110182558761803,0.7153710046138488,0.12090923582691107,0.7139834163432379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003870571629226979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.43,0.42311461,0.42750656,80.3813,0.55075984,0.8793164,0.31118509,0.089897283,0.9051735,0.043831445,0.3884951,0.7846459,0.6207335,0.28623535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18388e+01 -1.10162e-07 -2.40608e+00] (Cartesian), [-0.99999791 -0.99999795 -0.5000074 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.430015992845908,0.42311497907105544,0.427502779123723,80.38126007204004,0.5507598138371991,0.3793184695393925,0.8111850674659875,0.08988987904638845,0.9051755716483478,0.04383142183365751,0.38848769486781976,0.28464796783935187,0.1207334734751346,0.2862279486925159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.63951439e-07 -9.99999956e-01 -1.57296936e-08] [-9.99999589e-01 2.63951439e-07 4.82368873e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.430015992845908,0.42311497907105544,0.427502779123723,80.38126007204004,0.5507598138371991,0.3793184695393925,0.8111850674659875,0.08988987904638845,0.9051755716483478,0.04383142183365751,0.38848769486781976,0.28464796783935187,0.1207334734751346,0.2862279486925159 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038704972300721853 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4402,0.42301708,0.42736141,80.3838,0.55065371,0.87923849,0.31129978,0.090011202,0.9051168,0.043406056,0.38800998,0.78465669,0.62055157,0.28645725 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18492e+01 -5.01022e-07 -2.40683e+00] (Cartesian), [-0.99999438 -0.99999459 -0.50000706] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.440214278226906,0.42301233523068843,0.42735926629639037,80.3838432253038,0.5506536112387841,0.6207670252761903,0.18870011518835605,0.9099817417738065,0.0948887209959981,0.9565938407586607,0.611982964263206,0.7153488273343072,0.8794483224102532,0.7135356940048017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.28201033e-08 -1.00000002e+00 -5.03425403e-09] [-9.99999944e-01 5.28201033e-08 7.75952882e-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=11.440214278226906,0.42301233523068843,0.42735926629639037,80.3838432253038,0.5506536112387841,0.6207670252761903,0.18870011518835605,0.9099817417738065,0.0948887209959981,0.9565938407586607,0.611982964263206,0.7153488273343072,0.8794483224102532,0.7135356940048017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038704259688864804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4504,0.42291099,0.42722525,80.3862,0.55054626,0.87916128,0.31140985,0.090125209,0.90505926,0.04298648,0.38752766,0.78466835,0.62036371,0.2866838 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18597e+01 -1.28970e-07 -2.40766e+00] (Cartesian), [-0.99999597 -0.99999602 -0.50001022] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.450444851070927,0.42291036420873696,0.427220225769397,80.38618712797626,0.5505462305607127,0.37916528795385673,0.8114098222597386,0.09011499063463546,0.9050632634428637,0.042986453074589835,0.3875174464319451,0.2846723506438673,0.12036367861561623,0.2866735851207225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.56270547e-07 -9.99999853e-01 5.01714497e-08] [-1.00000063e+00 -5.56270547e-07 -8.44987110e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.450444851070927,0.42291036420873696,0.427220225769397,80.38618712797626,0.5505462305607127,0.37916528795385673,0.8114098222597386,0.09011499063463546,0.9050632634428637,0.042986453074589835,0.3875174464319451,0.2846723506438673,0.12036367861561623,0.2866735851207225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003870358153366138 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4607,0.42281013,0.42708561,80.3883,0.5504374,0.87908465,0.3115155,0.090239377,0.90500086,0.042572342,0.38704774,0.78468089,0.62017007,0.28691493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22798e+01 1.29886e-07 -4.82132e+00] (Cartesian), [-0.99999879 -0.99999874 -0.99999831] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.460714256390062,0.4228088363130122,0.4270854594827669,80.38830343836368,0.4495626313164022,0.6209165826106307,0.8115155312064891,0.909762311498542,0.09500037452975452,0.04257236925516117,0.6129539449791697,0.7153203399232857,0.12017010109833773,0.7130867536749008 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.10854499e-18 1.45600038e-18] [0.00000000e+00 1.00000000e+00 1.24680513e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.460714256390062,0.4228088363130122,0.4270854594827669,80.38830343836368,0.4495626313164022,0.6209165826106307,0.8115155312064891,0.909762311498542,0.09500037452975452,0.04257236925516117,0.6129539449791697,0.7153203399232857,0.12017010109833773,0.7130867536749008 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038702936084054167 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.471,0.42270944,0.42695493,80.3902,0.55032707,0.87900848,0.31161693,0.090353794,0.90494157,0.042163264,0.38656987,0.78469435,0.61997085,0.28715055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22906e+01 8.48944e-08 -4.82368e+00] (Cartesian), [-0.99999493 -0.9999949 -0.99999723] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.471028552673095,0.4227075319456255,0.426954783891747,80.39021342480935,0.4496729505180965,0.6209966018799442,0.8116169463288747,0.9096489715497702,0.09506351749286912,0.04216328122959539,0.6134328933678432,0.7153107286374674,0.11997087164897909,0.7128522120279781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.02211210e-17 -1.33668845e-17] [ 0.00000000e+00 1.00000000e+00 6.01191102e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.471028552673095,0.4227075319456255,0.426954783891747,80.39021342480935,0.4496729505180965,0.6209966018799442,0.8116169463288747,0.9096489715497702,0.09506351749286912,0.04216328122959539,0.6134328933678432,0.7153107286374674,0.11997087164897909,0.7128522120279781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038702326335724995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4814,0.42260526,0.42682948,80.3919,0.55021522,0.87893267,0.31171431,0.090468539,0.90488136,0.041758903,0.3860937,0.78470874,0.61976625,0.28739057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.10096e-01 -9.48875e-08 -2.41575e+00] (Cartesian), [-2.58501741e-07 -2.97613603e-07 -5.00004222e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.481393056305937,0.42260626107382004,0.42682805755940295,80.39194117543316,0.5502151984178869,0.3789323886357001,0.8117142892342369,0.09046431675073219,0.9048810806808274,0.041758883586738994,0.38608948014759226,0.2847084632444603,0.11976622755624038,0.2873863447135525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.63660983e-16 1.35656645e-17] [ 0.00000000e+00 1.00000000e+00 -6.08416000e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.481393056305937,0.42260626107382004,0.42682805755940295,80.39194117543316,0.5502151984178869,0.3789323886357001,0.8117142892342369,0.09046431675073219,0.9048810806808274,0.041758883586738994,0.38608948014759226,0.2847084632444603,0.11976622755624038,0.2873863447135525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038701753567977402 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4918,0.42250126,0.42670426,80.3935,0.55010178,0.87885712,0.31180785,0.090583847,0.90482024,0.041358777,0.38561905,0.78472405,0.61955642,0.28763489 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23125e+01 -4.33573e-07 -4.82867e+00] (Cartesian), [-0.99999596 -0.99999614 -0.99999733] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.491812469095997,0.4225050104345898,0.42670500949554113,80.39354734756245,0.44989813547844937,0.6211468342505042,0.8118077639722783,0.9094188271116606,0.09518370977275503,0.04135868743322778,0.6143836236969165,0.7152799002037995,0.11955632649937145,0.7123677809447049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.83797562e-07 9.99999358e-01 -5.88308597e-08] [ 9.99999614e-01 1.83797562e-07 -1.44088942e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.491812469095997,0.4225050104345898,0.42670500949554113,80.39354734756245,0.44989813547844937,0.6211468342505042,0.8118077639722783,0.9094188271116606,0.09518370977275503,0.04135868743322778,0.6143836236969165,0.7152799002037995,0.11955632649937145,0.7123677809447049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038701224020857425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5023,0.42240248,0.42658425,80.395,0.54998686,0.87878173,0.31189755,0.090699718,0.90475814,0.04096295,0.38514553,0.78474034,0.61934116,0.28788376 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.21311e-01 8.03617e-08 -4.83747e+00] (Cartesian), [-5.05202870e-07 -4.72122733e-07 -9.99996160e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.502293470784606,0.4224033574218466,0.42658571799160616,80.39500185153463,0.45001316111145684,0.3787812432249398,0.1881024676162304,0.09070355720527123,0.9047576516297202,0.9590370666841794,0.38514937167013485,0.2847398528197984,0.8806588548533095,0.28788759613217985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.24948604e-16 -1.89793924e-17] [ 0.00000000e+00 -1.00000000e+00 -4.77262059e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.502293470784606,0.4224033574218466,0.42658571799160616,80.39500185153463,0.45001316111145684,0.3787812432249398,0.1881024676162304,0.09070355720527123,0.9047576516297202,0.9590370666841794,0.38514937167013485,0.2847398528197984,0.8806588548533095,0.28788759613217985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038700735915319735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5128,0.42230387,0.42647314,80.3964,0.5498702,0.8787064,0.31198372,0.090816305,0.90469507,0.040570681,0.38467286,0.7847576,0.61912106,0.28813671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15128e+01 6.79364e-08 6.57121e-03] (Cartesian), [-9.99996402e-01 -9.99996374e-01 -4.06911669e-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=11.51284012624881,0.4223014353857482,0.42646980403122825,80.39638354996625,0.4501298091996694,0.6212972104579939,0.8119837301939608,0.9091796262577163,0.0953085431476397,0.04057069511816485,0.6153230747770495,0.7152460129244946,0.11912107848148189,0.7118592190199271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.08565643e-17 1.48831087e-17] [ 0.00000000e+00 1.00000000e+00 -1.91272412e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.51284012624881,0.4223014353857482,0.42646980403122825,80.39638354996625,0.4501298091996694,0.6212972104579939,0.8119837301939608,0.9091796262577163,0.0953085431476397,0.04057069511816485,0.6153230747770495,0.7152460129244946,0.11912107848148189,0.7118592190199271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003870028999075846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5235,0.42219812,0.42635484,80.3977,0.54975181,0.87863105,0.31206639,0.09093369,0.90463098,0.040181841,0.38420081,0.78477585,0.61889596,0.28839389 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.11260e-01 -4.28638e-08 -2.42188e+00] (Cartesian), [-1.63113168e-06 -1.64875228e-06 -4.99998387e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.523457590118133,0.4221990605568443,0.42635722445138935,80.3976926595606,0.5497517974183233,0.6213673112063929,0.18793360358403538,0.9090679232604368,0.09536737809738982,0.9598181504667334,0.6158007994053392,0.7152225054237209,0.8811040361877472,0.7116077216742829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.27637194e-16 -3.18730516e-17] [ 0.00000000e+00 -1.00000000e+00 -1.50661021e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.523457590118133,0.4221990605568443,0.42635722445138935,80.3976926595606,0.5497517974183233,0.6213673112063929,0.18793360358403538,0.9090679232604368,0.09536737809738982,0.9598181504667334,0.6158007994053392,0.7152225054237209,0.8811040361877472,0.7116077216742829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038699901019156736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5342,0.42209256,0.42624543,80.399,0.54963166,0.87855559,0.31214573,0.091052102,0.90456586,0.039796167,0.3837291,0.78479512,0.61866601,0.2886554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23108e-01 -1.62450e-07 -4.84700e+00] (Cartesian), [-1.93360010e-06 -2.00033495e-06 -9.99996304e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534152311451061,0.42209605390796634,0.4262477911295561,80.398964494879,0.45036830904221603,0.6214424457176972,0.8121456991782866,0.908951594161028,0.09543217746867527,0.03979613327620077,0.6162745932521851,0.7152029162766014,0.11866597332091432,0.7113482950999055 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.77543524e-16 9.99861173e-18] [ 0.00000000e+00 -1.00000000e+00 -1.52288279e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.534152311451061,0.42209605390796634,0.4262477911295561,80.398964494879,0.45036830904221603,0.6214424457176972,0.8121456991782866,0.908951594161028,0.09543217746867527,0.03979613327620077,0.6162745932521851,0.7152029162766014,0.11866597332091432,0.7113482950999055 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003869955943752445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5449,0.42199586,0.42614488,80.4002,0.54950962,0.87847992,0.3122218,0.091171552,0.90449964,0.03941337,0.3832575,0.78481542,0.61843115,0.28892115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19567e+01 2.25978e-07 -2.41746e+00] (Cartesian), [-0.99999272 -0.99999263 -0.50000891] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.544929080067135,0.42199231285100747,0.42614142834264596,80.40020916576009,0.549509665808262,0.3784872501919059,0.8122218424770042,0.09116264608085167,0.9045069698868129,0.03941341637332983,0.3832485934118446,0.28482275084888986,0.11843119757402515,0.28891224022858486 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.27417380e-07 9.99999759e-01 -9.81087609e-10] [ 9.99999441e-01 -2.27417380e-07 -5.58553663e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.544929080067135,0.42199231285100747,0.42614142834264596,80.40020916576009,0.549509665808262,0.3784872501919059,0.8122218424770042,0.09116264608085167,0.9045069698868129,0.03941341637332983,0.3832485934118446,0.28482275084888986,0.11843119757402515,0.28891224022858486 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003869926990148904 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5558,0.42188338,0.42603714,80.4015,0.54938563,0.87840395,0.31229467,0.091292256,0.90443232,0.039033189,0.38278577,0.7848368,0.61819146,0.28919121 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.24323e-01 -4.54400e-07 -4.85369e+00] (Cartesian), [-1.30370881e-07 -3.16781959e-07 -9.99996630e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.555793643291707,0.4218876607706755,0.4260380427966271,80.40146212454638,0.4506142739557155,0.6215958281463134,0.8122945740189831,0.9087111131052417,0.09556745556994595,0.03903309595456247,0.6172175970145615,0.7151629799122436,0.11819137130394854,0.7108121569171961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.83736083e-08 9.99999374e-01 -4.57800931e-08] [ 9.99999400e-01 1.83736083e-08 -4.13479820e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.555793643291707,0.4218876607706755,0.4260380427966271,80.40146212454638,0.4506142739557155,0.6215958281463134,0.8122945740189831,0.9087111131052417,0.09556745556994595,0.03903309595456247,0.6172175970145615,0.7151629799122436,0.11819137130394854,0.7108121569171961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038699039115404925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5668,0.42178476,0.42593457,80.4027,0.54925936,0.87832763,0.31236445,0.091414128,0.90436379,0.038655336,0.38231355,0.78485927,0.61794694,0.28946549 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.12496e-01 -4.82782e-07 -2.42856e+00] (Cartesian), [-1.70390736e-06 -1.90182355e-06 -4.99996758e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.566753820064335,0.4217822012061865,0.42593714781870023,80.40267174545204,0.5492592599184335,0.6216705642192866,0.18763544715141928,0.9085891138379134,0.0956344112116232,0.9613445653983262,0.6176896966368126,0.7151389304202813,0.8820529597805405,0.7105377550067491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.68254775e-19 -1.74477297e-18] [ 0.00000000e+00 -1.00000000e+00 3.70615324e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.566753820064335,0.4217822012061865,0.42593714781870023,80.40267174545204,0.5492592599184335,0.6216705642192866,0.18763544715141928,0.9085891138379134,0.0956344112116232,0.9613445653983262,0.6176896966368126,0.7151389304202813,0.8820529597805405,0.7105377550067491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003869887255387643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5778,0.42167769,0.42584083,80.404,0.54913112,0.8782508,0.31243123,0.091537765,0.90429411,0.038279636,0.38184081,0.78488285,0.61769756,0.28974437 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19906e+01 1.84638e-07 -2.42151e+00] (Cartesian), [-0.99999936 -0.99999928 -0.5000042 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.577811337166992,0.4216754244270861,0.4258392949287064,80.40399577296941,0.5491311606284348,0.378251482727336,0.8124312669641498,0.09153356316991945,0.9042947920890183,0.03827967348634609,0.38183660977128087,0.2848835278882822,0.11769759635491993,0.2897401685879155 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.05353917e-07 -1.00000068e+00 -7.70289136e-08] [-1.00000011e+00 4.05353916e-07 2.06948891e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.577811337166992,0.4216754244270861,0.4258392949287064,80.40399577296941,0.5491311606284348,0.378251482727336,0.8124312669641498,0.09153356316991945,0.9042947920890183,0.03827967348634609,0.38183660977128087,0.2848835278882822,0.11769759635491993,0.2897401685879155 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003869498795992118 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.589,0.42156355,0.42573993,80.4054,0.54900061,0.87817341,0.31249501,0.091663076,0.90422319,0.037905847,0.38136719,0.78490758,0.61744332,0.29002778 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.26246e-01 3.25295e-07 -4.86421e+00] (Cartesian), [-1.66299394e-06 -1.52982729e-06 -9.99988610e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.588974616414347,0.4215672583159628,0.4257441488977331,80.40539092065347,0.4509994530080461,0.37817181175379866,0.18750506036651907,0.0916744664646294,0.9042215965402831,0.9620942199013449,0.3813785795080764,0.28490598746534124,0.8825567513130586,0.2900391740260344 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.82288492e-16 3.71150835e-17] [ 0.00000000e+00 -1.00000000e+00 1.53611018e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.588974616414347,0.4215672583159628,0.4257441488977331,80.40539092065347,0.4509994530080461,0.37817181175379866,0.18750506036651907,0.0916744664646294,0.9042215965402831,0.9620942199013449,0.3813785795080764,0.28490598746534124,0.8825567513130586,0.2900391740260344 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038666978801017095 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6002,0.42145825,0.42565645,80.4069,0.54886775,0.87809534,0.31255587,0.091790361,0.904151,0.037533666,0.38089251,0.7849335,0.61718414,0.29031587 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20136e+01 -1.18561e-07 -2.42443e+00] (Cartesian), [-0.9999916 -0.99999165 -0.50001088] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.60024917596999,0.42145762275353377,0.4256516215892066,80.40691110889861,0.5488677267136417,0.3781037120500226,0.8125558458283832,0.09177948467437336,0.9041593737614142,0.03753364181300159,0.38088163655702134,0.28494187109269875,0.11718411589122069,0.29030498884491873 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.31279935e-16 -5.85011947e-18] [ 0.00000000e+00 -1.00000000e+00 -2.81736120e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.60024917596999,0.42145762275353377,0.4256516215892066,80.40691110889861,0.5488677267136417,0.3781037120500226,0.8125558458283832,0.09177948467437336,0.9041593737614142,0.03753364181300159,0.38088163655702134,0.28494187109269875,0.11718411589122069,0.29030498884491873 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038638701195607846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6116,0.4213459,0.42556581,80.4086,0.54873261,0.87801651,0.31261386,0.091919893,0.90407751,0.037162881,0.3804166,0.78496062,0.61691997,0.29060878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20253e+01 -2.00922e-07 -2.42591e+00] (Cartesian), [-0.9999903 -0.99999038 -0.50000972] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.611639571387013,0.4213463572379918,0.42556179547233147,80.408612904759,0.5487325731275686,0.37802616528430333,0.8126138182018875,0.0919101703254177,0.9040871645491366,0.03716284034840137,0.38040687491572345,0.2849702829553489,0.11691992472157789,0.29059905739524305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.67372468e-17 -3.37975190e-18] [ 0.00000000e+00 1.00000000e+00 -3.53027740e-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=11.611639571387013,0.4213463572379918,0.42556179547233147,80.408612904759,0.5487325731275686,0.37802616528430333,0.8126138182018875,0.0919101703254177,0.9040871645491366,0.03716284034840137,0.38040687491572345,0.2849702829553489,0.11691992472157789,0.29059905739524305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003861013862284342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6232,0.42123512,0.42547663,80.4105,0.54859441,0.8779368,0.31266907,0.092051894,0.90400266,0.036793123,0.37993931,0.78498897,0.61665081,0.29090662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.14125e-01 3.21885e-07 -2.43780e+00] (Cartesian), [-1.92360773e-06 -1.79212039e-06 -5.00008944e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62315388397643,0.4212334051002839,0.4254743729720691,80.41051044432075,0.5485944763434186,0.3779349374026002,0.8126691334077474,0.09204295010683872,0.9040008047334123,0.03679318907960858,0.3799303645578931,0.284987112507026,0.11665087733323248,0.2908976762302413 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.74486384e-16 1.20709169e-17] [0.00000000e+00 1.00000000e+00 3.61197018e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62315388397643,0.4212334051002839,0.4254743729720691,80.41051044432075,0.5485944763434186,0.3779349374026002,0.8126691334077474,0.09204295010683872,0.9040008047334123,0.03679318907960858,0.3799303645578931,0.284987112507026,0.11665087733323248,0.2908976762302413 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385812578775663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6348,0.42111596,0.42538763,80.4126,0.54845391,0.87785614,0.31272141,0.0921865,0.90392636,0.036424303,0.37946026,0.78501864,0.61637637,0.29120956 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64624 -2.4498 -4.87399] (Cartesian), [-2.91946294e-06 -9.99996615e-01 -9.99993621e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.63480091831497,0.4211185841210942,0.4253891716119708,80.41258628669804,0.4515492467770901,0.37785637717191833,0.1872817463896943,0.09219287902159756,0.9039265888100008,0.9635788488265742,0.3794666423121089,0.2850188756331824,0.8836267855010913,0.2912159389850335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.65760592e-17 -2.75732439e-17] [ 0.00000000e+00 -1.00000000e+00 1.82331682e-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=11.63480091831497,0.4211185841210942,0.4253891716119708,80.41258628669804,0.4515492467770901,0.37785637717191833,0.1872817463896943,0.09219287902159756,0.9039265888100008,0.9635788488265742,0.3794666423121089,0.2850188756331824,0.8836267855010913,0.2912159389850335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003855203689507386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6466,0.4209984,0.42530867,80.4149,0.54831039,0.87777436,0.31277096,0.092324155,0.90384858,0.036056215,0.37897931,0.78504962,0.61609658,0.29151803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.14767e-01 -2.27378e-07 -2.44174e+00] (Cartesian), [-6.33795644e-07 -7.26541849e-07 -5.00006207e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.646583758297732,0.4210015900878524,0.42530663813189873,80.4149478053536,0.5483103427260584,0.37777368319134297,0.8127709172046564,0.09231794828261286,0.9038478979478555,0.03605616860873769,0.37897310723289057,0.285048939581491,0.11609653843425322,0.29151182259844166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.18883167e-08 -1.00000064e+00 -4.39563057e-08] [-1.00000067e+00 -2.18883167e-08 -4.92231793e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.646583758297732,0.4210015900878524,0.42530663813189873,80.4149478053536,0.5483103427260584,0.37777368319134297,0.8127709172046564,0.09231794828261286,0.9038478979478555,0.03605616860873769,0.37897310723289057,0.285048939581491,0.11609653843425322,0.29151182259844166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003852245581973726 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6585,0.42088605,0.42522623,80.4177,0.54816372,0.87769137,0.31281774,0.092465301,0.9037693,0.03568839,0.37849638,0.78508197,0.61581146,0.29183201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24886e+01 3.30968e-07 -4.87577e+00] (Cartesian), [-0.99999447 -0.99999433 -0.99999615] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.658511239100262,0.42088240023112644,0.4252264242502028,80.4176547757989,0.45183634667024664,0.6223142326097824,0.8128178079903194,0.9075385465252968,0.09623630611672795,0.035688457036164245,0.6215074694941272,0.7149236276764814,0.11581152475213527,0.7081718339072622 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.21842454e-17 4.84324603e-18] [ 0.00000000e+00 -1.00000000e+00 -1.32082892e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.658511239100262,0.42088240023112644,0.4252264242502028,80.4176547757989,0.45183634667024664,0.6223142326097824,0.8128178079903194,0.9075385465252968,0.09623630611672795,0.035688457036164245,0.6215074694941272,0.7149236276764814,0.11581152475213527,0.7081718339072622 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003849248484918814 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6706,0.42075814,0.42514524,80.4209,0.54801364,0.87760701,0.31286174,0.092610601,0.90368851,0.035320483,0.37801155,0.78511571,0.61552062,0.29215206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.30810e-01 2.29000e-07 -4.89163e+00] (Cartesian), [-8.24067546e-07 -7.30798521e-07 -9.99988868e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.670587360930798,0.42076085486074893,0.42514876743045804,80.42085299719061,0.45198640980143234,0.3776062318170419,0.18713830695283987,0.09262173368430604,0.9036877351626058,0.9646795635551781,0.3780226837377303,0.2851149281664873,0.8844794312281159,0.2921631912088518 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.23948224e-07 9.99999963e-01 -3.26272666e-08] [ 1.00000056e+00 4.23948224e-07 6.93026646e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.670587360930798,0.42076085486074893,0.42514876743045804,80.42085299719061,0.45198640980143234,0.3776062318170419,0.18713830695283987,0.09262173368430604,0.9036877351626058,0.9646795635551781,0.3780226837377303,0.2851149281664873,0.8844794312281159,0.2921631912088518 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003846208372775406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6828,0.42063546,0.42507789,80.4244,0.54786004,0.87752115,0.31290294,0.092759725,0.90360599,0.034952462,0.37752382,0.78515096,0.61522406,0.29247807 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20985e+01 -1.89829e-07 -2.43525e+00] (Cartesian), [-0.99999484 -0.99999492 -0.50001076] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.682829523430895,0.42063658580084146,0.4250731139381966,80.42437570660887,0.5478599985858732,0.3775262706079445,0.81290290423887,0.09274896321828408,0.9036111061734018,0.034952423175016754,0.37751306017100594,0.2851560853724415,0.11522402149283763,0.2924673065366581 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.70298576e-16 2.76402553e-17] [ 0.00000000e+00 1.00000000e+00 -1.08814856e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.682829523430895,0.42063658580084146,0.4250731139381966,80.42437570660887,0.5478599985858732,0.3775262706079445,0.81290290423887,0.09274896321828408,0.9036111061734018,0.034952423175016754,0.37751306017100594,0.2851560853724415,0.11522402149283763,0.2924673065366581 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003843121561676463 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6952,0.4205144,0.42500342,80.4284,0.54770268,0.8774336,0.31294128,0.092913436,0.90352167,0.03458416,0.37703348,0.78518773,0.61492122,0.2928108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16952e+01 3.65565e-07 1.33519e-02] (Cartesian), [-9.99996730e-01 -9.99996582e-01 -4.01519412e-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=11.695243410191543,0.42050942055011375,0.42499962008013653,80.42835378619026,0.4522973893822253,0.6225697409940116,0.8129413569996478,0.9070825490338983,0.09648167575332756,0.03458423438029655,0.6229625006700674,0.7148156186289725,0.11492129165637387,0.7071851823298003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.89567900e-17 -1.95258648e-18] [ 0.00000000e+00 1.00000000e+00 1.17434722e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.695243410191543,0.42050942055011375,0.42499962008013653,80.42835378619026,0.4522973893822253,0.6225697409940116,0.8129413569996478,0.9070825490338983,0.09648167575332756,0.03458423438029655,0.6229625006700674,0.7148156186289725,0.11492129165637387,0.7071851823298003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003839986464214776 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7078,0.42037787,0.42493039,80.4331,0.54754097,0.87734417,0.31297678,0.093073111,0.90343572,0.03421465,0.37654098,0.78522601,0.61461216,0.29315057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17078e+01 -2.48500e-07 1.40255e-02] (Cartesian), [-9.99998013e-01 -9.99998114e-01 -2.39179504e-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=11.707829095286446,0.42037943962088353,0.4249287105937644,80.43311600214835,0.4524589824614669,0.6226577709757579,0.812976730544997,0.9069244975917119,0.09656621242862595,0.034214599270029435,0.6234566268286037,0.7147759241703437,0.11461211392176018,0.7068470405927458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.55482800e-16 2.92960227e-17] [ 0.00000000e+00 -1.00000000e+00 4.68307846e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.707829095286446,0.42037943962088353,0.4249287105937644,80.43311600214835,0.4524589824614669,0.6226577709757579,0.812976730544997,0.9069244975917119,0.09656621242862595,0.034214599270029435,0.6234566268286037,0.7147759241703437,0.11461211392176018,0.7068470405927458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003836797285376468 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7206,0.42024299,0.4248588,80.4384,0.54737463,0.87725274,0.31300943,0.093238118,0.90334778,0.033844221,0.37604492,0.78526599,0.61429662,0.29349758 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25539e+01 3.64689e-07 -4.89461e+00] (Cartesian), [-0.99999745 -0.9999973 -0.99999356] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7206105341057,0.4202458779126215,0.42485982108166587,80.43837695356089,0.4526254485364152,0.3772553649979822,0.18699064834930257,0.09324455782480623,0.9033504031343196,0.9661558533564402,0.3760513629669273,0.2852686118845653,0.8857034549355564,0.2935040201237389 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.69964514e-17 6.03712011e-19] [ 0.00000000e+00 1.00000000e+00 -3.54178557e-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=11.7206105341057,0.4202458779126215,0.42485982108166587,80.43837695356089,0.4526254485364152,0.3772553649979822,0.18699064834930257,0.09324455782480623,0.9033504031343196,0.9661558533564402,0.3760513629669273,0.2852686118845653,0.8857034549355564,0.2935040201237389 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003833551355402185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7336,0.42010977,0.42478864,80.4446,0.54720312,0.87715895,0.31303913,0.093410128,0.90325801,0.033471965,0.37554614,0.7853076,0.61397435,0.29385235 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.33925e-01 -1.08923e-07 -4.91402e+00] (Cartesian), [-8.93446083e-07 -9.37639431e-07 -9.99985284e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.733588235434906,0.42010886303145806,0.42479325948207297,80.44456049129585,0.4527968623976645,0.37715803822993355,0.18696085011671096,0.0934248439854879,0.9032570932556421,0.9665280133994332,0.3755608551388139,0.2853066829704516,0.8860256230464789,0.2938670667489074 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.28830805e-16 -3.16776763e-17] [ 0.00000000e+00 1.00000000e+00 -6.09817148e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.733588235434906,0.42010886303145806,0.42479325948207297,80.44456049129585,0.4527968623976645,0.37715803822993355,0.18696085011671096,0.0934248439854879,0.9032570932556421,0.9665280133994332,0.3755608551388139,0.2853066829704516,0.8860256230464789,0.2938670667489074 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038302434106569443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7468,0.41996969,0.42472844,80.4518,0.54702632,0.87706276,0.31306575,0.093590564,0.90316628,0.033097542,0.37504505,0.78535097,0.61364455,0.29421616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17259e-01 -2.08872e-07 -2.45946e+00] (Cartesian), [-1.09117138e-06 -1.17585025e-06 -5.00000697e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.746767245113857,0.4199685623693472,0.4247293153953479,80.45177321595962,0.5470262764845133,0.6229361050864102,0.18693420937760644,0.9064087396328222,0.09683258639968773,0.966902415597266,0.624954255802056,0.7146478932358262,0.8863554065718184,0.7057831397466994 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.28534704e-17 -1.43488613e-17] [ 0.00000000e+00 -1.00000000e+00 2.72108733e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.746767245113857,0.4199685623693472,0.4247293153953479,80.45177321595962,0.5470262764845133,0.6229361050864102,0.18693420937760644,0.9064087396328222,0.09683258639968773,0.966902415597266,0.624954255802056,0.7146478932358262,0.8863554065718184,0.7057831397466994 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038268669845803976 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7602,0.41982279,0.42466965,80.4599,0.54684268,0.87696368,0.31308924,0.093778718,0.90307235,0.032720985,0.37453997,0.78539617,0.61330734,0.29458879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17531e-01 -2.99960e-08 -2.46196e+00] (Cartesian), [-7.61964360e-07 -7.74115378e-07 -5.00005909e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.760175519240708,0.41982364550020573,0.42466766877884177,80.45986024762668,0.5468426694585704,0.3769629074852314,0.8130892307036772,0.09377280842629565,0.9030715834729299,0.032720979302546194,0.3745340634278165,0.2853953990369611,0.11330733424008672,0.2945828823397534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.90176147e-16 -8.36099914e-18] [ 0.00000000e+00 -1.00000000e+00 2.15191149e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.760175519240708,0.41982364550020573,0.42466766877884177,80.45986024762668,0.5468426694585704,0.3769629074852314,0.8130892307036772,0.09377280842629565,0.9030715834729299,0.032720979302546194,0.3745340634278165,0.2853953990369611,0.11330733424008672,0.2945828823397534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003823419354040674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7738,0.41967759,0.42461227,80.4694,0.54665225,0.87686143,0.31310955,0.093977581,0.90297644,0.032340926,0.37403256,0.78544317,0.61296235,0.29497131 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21915e+01 1.96291e-07 -2.44593e+00] (Cartesian), [-0.99999399 -0.99999391 -0.50001029] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.77381112154418,0.4196747060895054,0.4246085398503756,80.46941951166698,0.5466522901386018,0.37686747539538157,0.8131095849343272,0.09396729555259586,0.9029824838452167,0.03234096529373047,0.37402227463940685,0.2854492161527331,0.11296239394155845,0.29496102774611366 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.85327269e-17 1.02722576e-17] [ 0.00000000e+00 1.00000000e+00 -1.50785648e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.77381112154418,0.4196747060895054,0.4246085398503756,80.46941951166698,0.5466522901386018,0.37686747539538157,0.8131095849343272,0.09396729555259586,0.9029824838452167,0.03234096529373047,0.37402227463940685,0.2854492161527331,0.11296239394155845,0.29496102774611366 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038198943783168656 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7877,0.41952204,0.42455271,80.4806,0.54645381,0.87675565,0.31312646,0.094187992,0.90287843,0.031956974,0.37352229,0.78549207,0.61260907,0.29536437 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17996e-01 5.61657e-08 -2.46710e+00] (Cartesian), [-2.73527501e-07 -2.50812207e-07 -5.00003224e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.787690418056432,0.4195213583751471,0.424551859665311,80.48057731047855,0.5464538242542538,0.3767553887869177,0.8131264669176537,0.09418476729539149,0.9028781725495083,0.031956985398333554,0.37351907009248486,0.2854918093576173,0.11260908156324663,0.29536114867855323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.02465091e-17 -1.06205656e-17] [ 0.00000000e+00 1.00000000e+00 -2.05871286e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.787690418056432,0.4195213583751471,0.424551859665311,80.48057731047855,0.5464538242542538,0.3767553887869177,0.8131264669176537,0.09418476729539149,0.9028781725495083,0.031956985398333554,0.37351907009248486,0.2854918093576173,0.11260908156324663,0.29536114867855323 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003816283476982213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8018,0.41936823,0.42450304,80.4937,0.54624676,0.87664582,0.31313989,0.094412496,0.90277824,0.031568243,0.37301016,0.78554289,0.61224703,0.29576952 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22200e+01 4.36358e-07 -2.44844e+00] (Cartesian), [-1.00000064 -1.00000047 -0.50001156] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.801820647437413,0.419363298914947,0.42449843613367094,80.49366722868265,0.5462468498562004,0.37664526535142206,0.813139980769083,0.09440093453514531,0.9027776888067358,0.03156833160178925,0.3729985963261915,0.28554233654699446,0.11224711711101575,0.29575795397919613 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.72912514e-17 1.00583269e-17] [ 0.00000000e+00 -1.00000000e+00 -2.09621920e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.801820647437413,0.419363298914947,0.42449843613367094,80.49366722868265,0.5462468498562004,0.37664526535142206,0.813139980769083,0.09440093453514531,0.9027776888067358,0.03156833160178925,0.3729985963261915,0.28554233654699446,0.11224711711101575,0.29575795397919613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038125796283679098 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8162,0.41920414,0.42445118,80.5089,0.54602888,0.8765314,0.31314956,0.094652583,0.90267587,0.031173962,0.37249577,0.7855957,0.61187585,0.29618739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22345e+01 2.87780e-07 -2.44948e+00] (Cartesian), [-0.99999605 -0.99999594 -0.50000881] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.816224383224432,0.41919990591504874,0.4244479708590557,80.50894060874847,0.5460289372463946,0.3765354015557858,0.8131496138783563,0.0946437698921363,0.9026798719339582,0.031174019635917403,0.37248695857279923,0.28559970404836066,0.11187591002006221,0.29617857518444013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.36852577e-16 2.00909646e-17] [ 0.00000000e+00 1.00000000e+00 -2.36801233e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.816224383224432,0.41919990591504874,0.4244479708590557,80.50894060874847,0.5460289372463946,0.3765354015557858,0.8131496138783563,0.0946437698921363,0.9026798719339582,0.031174019635917403,0.37248695857279923,0.28559970404836066,0.11187591002006221,0.29617857518444013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003808774386154834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8309,0.41902983,0.42440558,80.527,0.54579865,0.87641166,0.31315522,0.094911582,0.90257137,0.030772786,0.37198025,0.78565049,0.61149507,0.29661954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22493e+01 -1.13240e-07 -2.45035e+00] (Cartesian), [-0.99999674 -0.99999678 -0.50001044] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.830911102702226,0.4190310280949452,0.4244010221291921,80.52697102176978,0.5457986282952483,0.3764149037850173,0.8131552014465175,0.094901140876968,0.9025746135112866,0.030772762984687327,0.37196980860208995,0.2856537298051931,0.11149504928830761,0.2966091023802484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.65896951e-16 8.65239087e-18] [ 0.00000000e+00 -1.00000000e+00 -1.24933358e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.830911102702226,0.4190310280949452,0.4244010221291921,80.52697102176978,0.5457986282952483,0.3764149037850173,0.8131552014465175,0.094901140876968,0.9025746135112866,0.030772762984687327,0.37196980860208995,0.2856537298051931,0.11149504928830761,0.2966091023802484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003804857533912163 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8459,0.41885378,0.42435779,80.5484,0.54555377,0.87628571,0.31315656,0.0951933,0.90246485,0.030363177,0.37146468,0.78570723,0.6111042,0.29706771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18492e-01 2.51188e-07 -2.47836e+00] (Cartesian), [-2.87444000e-07 -1.86193779e-07 -4.99998664e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.845895297265306,0.4188562646371091,0.4243581104348935,80.54839319502541,0.54555382479729,0.623714050116631,0.1868434930449619,0.90480803592883,0.09753491399432734,0.9696368739354244,0.6285366540898649,0.7142925307608285,0.8888958485414382,0.702933625914002 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.22032044e-08 1.00000046e+00 2.75545689e-08] [ 1.00000054e+00 6.22032044e-08 4.23053870e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.845895297265306,0.4188562646371091,0.4243581104348935,80.54839319502541,0.54555382479729,0.623714050116631,0.1868434930449619,0.90480803592883,0.09753491399432734,0.9696368739354244,0.6285366540898649,0.7142925307608285,0.8888958485414382,0.702933625914002 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038008171568113106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8612,0.41867602,0.42431626,80.5741,0.54529121,0.87615229,0.31315307,0.095502692,0.90235652,0.029943168,0.37095065,0.78576585,0.61070277,0.29753387 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.36909e-01 -1.06740e-07 -4.96281e+00] (Cartesian), [-7.41921383e-07 -7.84909810e-07 -9.99988508e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.861193471104924,0.41867521677221464,0.42431971309072125,80.57410206613706,0.45470876418468387,0.37615153140257185,0.18684690797457784,0.09551418361348185,0.9023557527026156,0.9700568109127269,0.3709621410456827,0.2857650838784782,0.8892972072293742,0.2975453664222101 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.03952709e-16 2.90446841e-17] [ 0.00000000e+00 -1.00000000e+00 -5.40681772e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.861193471104924,0.41867521677221464,0.42431971309072125,80.57410206613706,0.45470876418468387,0.37615153140257185,0.18684690797457784,0.09551418361348185,0.9023557527026156,0.9700568109127269,0.3709621410456827,0.2857650838784782,0.8892972072293742,0.2975453664222101 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037966372138023797 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8768,0.41848814,0.42428937,80.6051,0.54500645,0.87600994,0.31314418,0.095846453,0.90224661,0.029510207,0.37044049,0.78582623,0.61029023,0.29802117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22951e+01 6.11268e-08 -2.45108e+00] (Cartesian), [-1.00000086 -1.00000084 -0.50000527] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.876815831135195,0.41848730990513905,0.42428754345495195,80.60512440254831,0.5450064597536227,0.3760090902488462,0.8131441957526417,0.09584118392564722,0.9022457642526023,0.029510219321083466,0.3704352247412417,0.28582538449218986,0.11029024128901878,0.2980159041862951 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.06701206e-17 1.65855137e-17] [ 0.00000000e+00 -1.00000000e+00 1.28203995e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.876815831135195,0.41848730990513905,0.42428754345495195,80.60512440254831,0.5450064597536227,0.3760090902488462,0.8131441957526417,0.09584118392564722,0.9022457642526023,0.029510219321083466,0.3704352247412417,0.28582538449218986,0.11029024128901878,0.2980159041862951 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003792299222791369 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8928,0.4182951,0.4242651,80.6432,0.54469376,0.87585629,0.31312899,0.096233885,0.90213574,0.029060584,0.36993761,0.78588809,0.60986623,0.29853289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18052e-01 4.20453e-07 -2.48799e+00] (Cartesian), [-5.64539757e-07 -3.95501704e-07 -5.00007171e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.892782920583873,0.41829192154210787,0.42426245595360207,80.64319434510796,0.5446938456082056,0.3758558073106022,0.813129079285985,0.09622671393936244,0.9021352623200414,0.02906066822683013,0.3699304371956542,0.2858876105716355,0.10986631730153396,0.2985257195024946 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.59434479e-07 -1.00000025e+00 4.44676673e-10] [-1.00000062e+00 -2.59434479e-07 -6.04766111e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.892782920583873,0.41829192154210787,0.42426245595360207,80.64319434510796,0.5446938456082056,0.3758558073106022,0.813129079285985,0.09622671393936244,0.9021352623200414,0.02906066822683013,0.3699304371956542,0.2858876105716355,0.10986631730153396,0.2985257195024946 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003787777023154518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9091,0.41809205,0.424247,80.6906,0.54434432,0.87568804,0.31310616,0.096678327,0.90202476,0.028589122,0.36944704,0.78595095,0.6094305,0.29907409 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19090e+01 3.51386e-07 4.26377e-02] (Cartesian), [-9.99997042e-01 -9.99996901e-01 -8.20208056e-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=11.909111721378787,0.4180879986813215,0.42424677667802735,80.69063204320348,0.4556557459215347,0.6243149862488244,0.8131062296323006,0.9033208525482945,0.09797827131248238,0.028589192391803474,0.6305521444947264,0.7140520814824707,0.1094305666151197,0.7009250885793383 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.46769024e-18 1.45260011e-17] [ 0.00000000e+00 1.00000000e+00 1.27176828e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.909111721378787,0.4180879986813215,0.42424677667802735,80.69063204320348,0.4556557459215347,0.6243149862488244,0.8131062296323006,0.9033208525482945,0.09797827131248238,0.028589192391803474,0.6305521444947264,0.7140520814824707,0.1094305666151197,0.7009250885793383 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037830299232541544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9258,0.41787553,0.42424827,80.7509,0.54394405,0.87550008,0.31307344,0.097200448,0.90191504,0.02808813,0.36897708,0.78601403,0.60898251,0.2996529 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23425e+01 5.04479e-08 -2.44622e+00] (Cartesian), [-0.99999404 -0.99999402 -0.50000982] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.925816905245814,0.41787405844713943,0.4242446685614633,80.75092693736985,0.5439440587426321,0.37550605564773276,0.8130734463949629,0.09719063093045888,0.9019210130351276,0.028088140416256,0.3689672659111132,0.2860200018515615,0.10898251680230159,0.29964308179796917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 9.84460105e-17 2.40029470e-17] [ 0.00000000e+00 1.00000000e+00 -3.05087806e-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=11.925816905245814,0.41787405844713943,0.4242446685614633,80.75092693736985,0.5439440587426321,0.37550605564773276,0.8130734463949629,0.09719063093045888,0.9019210130351276,0.028088140416256,0.3689672659111132,0.2860200018515615,0.10898251680230159,0.29964308179796917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003777997687655851 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9429,0.41764563,0.42426044,80.83,0.54347029,0.87528372,0.31302714,0.097833282,0.90180911,0.02754483,0.36854071,0.78607584,0.60852261,0.30028084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23585e+01 -2.98821e-07 -2.44184e+00] (Cartesian), [-0.99999821 -0.99999833 -0.49999452] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.942933212587178,0.417647061432877,0.42426138904194655,80.82998977086424,0.5434702269765269,0.37528545219827025,0.8130270762161177,0.09783876408066638,0.9018108430981016,0.02754477012684719,0.3685461937748169,0.28607756722440003,0.10852254617425389,0.30028632457808135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.64217169e-08 9.99999821e-01 -6.92800350e-09] [ 9.99999714e-01 -7.64217170e-08 -2.45264781e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.942933212587178,0.417647061432877,0.42426138904194655,80.82998977086424,0.5434702269765269,0.37528545219827025,0.8130270762161177,0.09783876408066638,0.9018108430981016,0.02754477012684719,0.3685461937748169,0.28607756722440003,0.10852254617425389,0.30028632457808135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037725654855958503 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9605,0.41739894,0.424305,80.9382,0.54287976,0.87502289,0.31296001,0.098637282,0.90171149,0.02693635,0.36816207,0.78613359,0.60805123,0.30098012 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27883e+01 1.91648e-07 -4.93834e+00] (Cartesian), [-1.00000005 -0.99999997 -0.99998459] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.96050793725017,0.41740094267501204,0.4243085667513085,80.9382242010803,0.4571202778988521,0.3750228776537221,0.18704002445685317,0.09865269521338482,0.9017114801436845,0.9730636888121197,0.36817747872648887,0.28613357616438884,0.891948809664732,0.30099553302759263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.20742470e-16 -4.49777121e-17] [ 0.00000000e+00 -1.00000000e+00 7.02372544e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.96050793725017,0.41740094267501204,0.4243085667513085,80.9382242010803,0.4571202778988521,0.3750228776537221,0.18704002445685317,0.09865269521338482,0.9017114801436845,0.9730636888121197,0.36817747872648887,0.28613357616438884,0.891948809664732,0.30099553302759263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003766474102949041 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9787,0.41711538,0.42441166,81.0983,0.5420764,0.87468131,0.31285495,0.099743116,0.90163202,0.026213081,0.36789199,0.7861812,0.60756917,0.3017983 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23896e+01 -4.40285e-07 -2.42335e+00] (Cartesian), [-1.00000097 -1.00000114 -0.50000634] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.97870698753235,0.41711893961616603,0.4244089912417637,81.09830813086457,0.5420763090518932,0.3746802539258747,0.812854856906545,0.09973677502481548,0.9016309694324938,0.02621299270201461,0.3678856534343895,0.28618014389897106,0.10756907962256491,0.30179195550357907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.53745750e-08 1.00000054e+00 3.30301917e-08] [ 1.00000059e+00 3.53745750e-08 4.09456018e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.97870698753235,0.41711893961616603,0.4244089912417637,81.09830813086457,0.5420763090518932,0.3746802539258747,0.812854856906545,0.09973677502481548,0.9016309694324938,0.02621299270201461,0.3678856534343895,0.28618014389897106,0.10756907962256491,0.30179195550357907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003758814721915191 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9983,0.41673404,0.42463516,81.3844,0.54073163,0.87413573,0.31265139,0.10157932,0.9016016,0.025210569,0.36789048,0.7861992,0.60707619,0.30289378 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.05704e-01 -1.04992e-07 -2.51493e+00] (Cartesian), [-1.33621118e-06 -1.37820727e-06 -4.99997286e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.998263484994276,0.4167341037065732,0.42463727217610436,81.38437043286302,0.540731610931386,0.625862911762219,0.18734859118804373,0.8984233953036616,0.09839704435599383,0.974789410253498,0.632112234080586,0.7137994441486759,0.8929237912767403,0.6971089316929096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.21666075e-07 -9.99999425e-01 5.70313350e-08] [-9.99999878e-01 -3.21666075e-07 -1.27059171e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.998263484994276,0.4167341037065732,0.42463727217610436,81.38437043286302,0.540731610931386,0.625862911762219,0.18734859118804373,0.8984233953036616,0.09839704435599383,0.974789410253498,0.632112234080586,0.7137994441486759,0.8929237912767403,0.6971089316929096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036840276316294526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1264,0.40766427,0.42991325,84.8966,0.516355,0.86655993,0.30879085,0.12377219,0.90260959,0.016828523,0.37232609,0.78564075,0.60620445,0.31315894 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27852e+01 -8.50571e-07 -4.69179e+00] (Cartesian), [-0.99999608 -0.99999643 -0.99998823] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.126419921102066,0.4076666336819762,0.42991593706689885,84.89658078512318,0.48364482437221423,0.36656367797339473,0.1912089777688627,0.12378396189294638,0.9026133341677296,0.9831713048673176,0.3723378663108514,0.28564449913631496,0.8937953811845896,0.3131707163890942 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.06727484e-17 -1.12705137e-17] [ 0.00000000e+00 -1.00000000e+00 -8.83554673e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.126419921102066,0.4076666336819762,0.42991593706689885,84.89658078512318,0.48364482437221423,0.36656367797339473,0.1912089777688627,0.12378396189294638,0.9026133341677296,0.9831713048673176,0.3723378663108514,0.28564449913631496,0.8937953811845896,0.3131707163890942 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036177375224440366 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4095,0.40833233,0.42307909,86.4813,0.46020367,0.8610043,0.29857106,0.13934007,0.89815584,0.010821706,0.39125527,0.7864036,0.58817271,0.33346534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26935e+01 2.48176e-07 -1.93913e+00] (Cartesian), [-0.9999976 -0.9999975 -0.50000415] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.409513424143393,0.4083335406771523,0.42307730917115044,86.48131629356632,0.46020371837395624,0.3610067459218955,0.7985711074514603,0.13933591931570466,0.8981582917706459,0.010821754977496472,0.39125111669861035,0.2864060496393419,0.08817276120374506,0.3334611919194881 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.49446849e-07 -9.99999373e-01 3.83393274e-08] [-1.00000059e+00 -8.49446849e-07 -3.72791283e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.409513424143393,0.4083335406771523,0.42307730917115044,86.48131629356632,0.46020371837395624,0.3610067459218955,0.7985711074514603,0.13933591931570466,0.8981582917706459,0.010821754977496472,0.39125111669861035,0.2864060496393419,0.08817276120374506,0.3334611919194881 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