INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.722746703360279,0.7123130202753672,0.8954483686894856,0.18392789582716262,0.6995040012199647,0.8760660446275745,0.5694267293915165,0.5460267386696543,0.9141616659626095 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 2.1018031574837615e-05 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.722746703360279,0.7123130202753672,0.8954483686894856,0.18392789582716262,0.6995040012199647,0.8760660446275745,0.5694267293915165,0.5460267386696543,0.9141616659626095 --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 0.0033294438906628972 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7196,0.71191738,0.89601501,0.18403777,0.69952531,0.45403594,0.41363009,0.12395164,0.069748109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.18527e-05 -1.23485e-06 -4.78379e+00] (Cartesian), [-3.14600747e-06 -3.35820645e-06 -9.99992148e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7195514385246575,0.7119266225797451,0.8960228598673794,0.18403787147052283,0.6995331650393819,0.45403604459627506,0.4136379456665644,0.12395175046204457,0.06975596093374348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7195514385246575,0.7119266225797451,0.8960228598673794,0.18403787147052283,0.6995331650393819,0.45403604459627506,0.4136379456665644,0.12395175046204457,0.06975596093374348 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033296943016351953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7192,0.71187046,0.89608425,0.18405108,0.69952754,0.45404349,0.41356613,0.1239537,0.069786761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.61935e-05 -1.00005e-06 -4.78318e+00] (Cartesian), [-2.32411664e-06 -2.49597704e-06 -9.99988436e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.719164014395773,0.7118795292580258,0.8960958137605468,0.18405116618676345,0.6995391092319974,0.45404357292419173,0.41357769493614716,0.12395378146727158,0.06979832561155752 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.72630728e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.719164014395773,0.7118795292580258,0.8960958137605468,0.18405116618676345,0.6995391092319974,0.45404357292419173,0.41357769493614716,0.12395378146727158,0.06979832561155752 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033299747870498566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7187,0.71183413,0.89616193,0.18406599,0.69952995,0.45405193,0.41349462,0.12395597,0.069829969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71869e+00 -8.68743e-07 -2.39131e+00] (Cartesian), [-0.99999395 -0.9999941 -0.50000505] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.718730131927954,0.7118267230400627,0.39615687449733494,0.8159340862483874,0.6995249002426811,0.5459481445935653,0.4134895651576005,0.8760441055336722,0.06982491417430636 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.91262432e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.718730131927954,0.7118267230400627,0.39615687449733494,0.8159340862483874,0.6995249002426811,0.5459481445935653,0.4134895651576005,0.8760441055336722,0.06982491417430636 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003330288875304585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7182,0.71176803,0.89624907,0.18408268,0.69953254,0.45406137,0.41341471,0.12395849,0.069878245 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71818e+00 1.25579e-06 -4.78179e+00] (Cartesian), [-0.99999053 -0.99999031 -0.99999203] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.718244349754441,0.7117675171313389,0.8962570412651933,0.18408256750379268,0.699540509717729,0.45406126185654666,0.4134226753954984,0.12395837718733184,0.0698862130294573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.75977019e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.718244349754441,0.7117675171313389,0.8962570412651933,0.18408256750379268,0.699540509717729,0.45406126185654666,0.4134226753954984,0.12395837718733184,0.0698862130294573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033306407322198717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7177,0.71170192,0.89634685,0.18410135,0.69953529,0.45407192,0.41332543,0.12396127,0.069932179 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71770e+00 4.45775e-08 -2.39050e+00] (Cartesian), [-0.99999996 -0.99999995 -0.50000051] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7177003066558765,0.7117011587444648,0.3963463359055317,0.8158986438903209,0.699534778440219,0.5459280750337075,0.41332491877449096,0.8760387227712714,0.06993166613341684 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.90848372e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7177003066558765,0.7117011587444648,0.3963463359055317,0.8158986438903209,0.699534778440219,0.5459280750337075,0.41332491877449096,0.8760387227712714,0.06993166613341684 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003331034556111756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7171,0.71163151,0.89645652,0.81587776,0.1995382,0.54591629,0.91322577,0.12396435,0.069992376 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77351e-06 2.15794e-07 -1.67602e-05] (Cartesian), [-5.80325387e-07 -5.43229354e-07 -3.50627232e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7170915006477365,0.7116267909778686,0.8964530105410098,0.8158777384120229,0.19953469013835612,0.5459162752316326,0.9132222680967683,0.12396432933177111,0.06998887014740385 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.37236215e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7170915006477365,0.7116267909778686,0.8964530105410098,0.8158777384120229,0.19953469013835612,0.5459162752316326,0.9132222680967683,0.12396432933177111,0.06998887014740385 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033314742000853277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7164,0.7115419,0.89657944,0.81585442,0.19954125,0.54590315,0.9131147,0.12396769,0.070059424 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71639e+00 3.65931e-07 -2.38949e+00] (Cartesian), [-0.99999679 -0.99999672 -0.49999601] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7164117925629006,0.7115433544912128,0.3965834296469657,0.1841455500238823,0.19954524549013075,0.454096822772477,0.9131186933384636,0.8760322791942708,0.07006341820311568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.79373361e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7164117925629006,0.7115433544912128,0.3965834296469657,0.1841455500238823,0.19954524549013075,0.454096822772477,0.9131186933384636,0.8760322791942708,0.07006341820311568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00333196601467861 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7157,0.71143738,0.89671731,0.18417168,0.69954441,0.45411149,0.41299081,0.12397139,0.070134197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19936e-05 -1.32282e-06 -4.77778e+00] (Cartesian), [-3.16125259e-06 -3.38870052e-06 -9.99985544e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715651125421776,0.7114498622737958,0.8967317688131473,0.18417179298887257,0.6995588654724496,0.45411160271947193,0.41300526480857025,0.12397150196301636,0.07014865269111237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.715651125421776,0.7114498622737958,0.8967317688131473,0.18417179298887257,0.6995588654724496,0.45411160271947193,0.41300526480857025,0.12397150196301636,0.07014865269111237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033325167485424396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7148,0.71133913,0.89687194,0.18420082,0.69954756,0.45412789,0.41285282,0.1239754,0.070217489 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71480e+00 2.89870e-08 -4.77648e+00] (Cartesian), [-0.99999989 -0.99999988 -0.99998717] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7148007670401,0.7113452010306939,0.8968847731492775,0.18420081804658694,0.6995603937073298,0.4541278838974227,0.4128656578135095,0.12397539309030904,0.07023032313407418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.41291899e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7148007670401,0.7113452010306939,0.8968847731492775,0.18420081804658694,0.6995603937073298,0.4541278838974227,0.4128656578135095,0.12397539309030904,0.07023032313407418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033331314871598667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7139,0.71122596,0.39704527,0.18423335,0.19955069,0.45414611,0.91269927,0.87602024,0.070310139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19749e-05 1.40013e-06 -9.75457e-06] (Cartesian), [-3.39347194e-06 -3.15266665e-06 -2.04280848e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.713851125617267,0.7112278769362322,0.8970432284613945,0.8157665253973061,0.19954864832414798,0.5458537708648525,0.9126972229744754,0.12397964199739578,0.07030809598989474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.713851125617267,0.7112278769362322,0.8970432284613945,0.8157665253973061,0.19954864832414798,0.5458537708648525,0.9126972229744754,0.12397964199739578,0.07030809598989474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033338182686329567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7128,0.71108926,0.89723965,0.18426964,0.69955359,0.45416637,0.41252859,0.12398445,0.070413127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65100e-06 2.21570e-07 -2.38668e+00] (Cartesian), [-5.62943645e-07 -5.24830293e-07 -4.99991546e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.71279183191892,0.7110961925165507,0.397248099451746,0.8157303391504535,0.6995620463726104,0.5458336147607298,0.41253703981927026,0.8760155335701465,0.07042158134952636 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.02323269e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.71279183191892,0.7110961925165507,0.397248099451746,0.8157303391504535,0.6995620463726104,0.5458336147607298,0.41253703981927026,0.8760155335701465,0.07042158134952636 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033345835764817954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7116,0.71094821,0.3974572,0.1843101,0.19955641,0.45418892,0.91233897,0.87601045,0.0705274 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71160e+00 2.20661e-07 -2.38579e+00] (Cartesian), [-0.99999886 -0.99999882 -0.49999652] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.711607809196429,0.7109493465997796,0.3974606727454746,0.18431008003942848,0.19955989169174226,0.454188905532835,0.9123424511497227,0.8760104268136004,0.07053087738498642 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.37281863e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.711607809196429,0.7109493465997796,0.3974606727454746,0.18431008003942848,0.19955989169174226,0.454188905532835,0.9123424511497227,0.8760104268136004,0.07053087738498642 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033354380868210183 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7103,0.71078789,0.89770114,0.18435516,0.6995587,0.454214,0.41212853,0.12399494,0.070654239 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.05308e-06 3.65149e-07 -2.38481e+00] (Cartesian), [-7.84451894e-07 -7.21617379e-07 -5.00005327e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.710288948443894,0.710784470997174,0.39769581561860656,0.8156448117092984,0.699553370118545,0.5457859708367635,0.4121232072321104,0.8760050314316067,0.07064891198972711 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.38729423e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.710288948443894,0.710784470997174,0.39769581561860656,0.8156448117092984,0.699553370118545,0.5457859708367635,0.4121232072321104,0.8760050314316067,0.07064891198972711 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00333638979645882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7088,0.71060398,0.39797431,0.81559471,0.69956031,0.5457582,0.41189546,0.12400061,0.57079464 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70879e+00 -4.84188e-07 -2.38366e+00] (Cartesian), [-0.99999559 -0.99999567 -0.50000354] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.708819335500505,0.7105998880411815,0.397970775094703,0.8155947500298965,0.6995567732269397,0.5457582451860181,0.4118919217108177,0.12400065461382566,0.5707911068716078 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.78201941e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.708819335500505,0.7105998880411815,0.397970775094703,0.8155947500298965,0.6995567732269397,0.5457582451860181,0.4118919217108177,0.12400065461382566,0.5707911068716078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003337449217063032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7072,0.71038585,0.89828017,0.18446102,0.69956098,0.4542726,0.41163758,0.12400651,0.0709499 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.70918e-06 5.38765e-07 -2.38233e+00] (Cartesian), [-1.19576819e-06 -1.10301505e-06 -4.99991872e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.707183059980215,0.7103932321703981,0.39828829367506624,0.815538936481699,0.6995691122638961,0.5457273488752382,0.4116457077063076,0.8759934441269599,0.0709580272839907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.63028926e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.707183059980215,0.7103932321703981,0.39828829367506624,0.815538936481699,0.6995691122638961,0.5457273488752382,0.4116457077063076,0.8759934441269599,0.0709580272839907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003338627249049874 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7054,0.71015898,0.39862248,0.81547712,0.69956038,0.5456933,0.41135269,0.12401253,0.57112128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69237e-05 1.12945e-06 -2.38095e+00] (Cartesian), [-2.62115405e-06 -2.42665651e-06 -5.00000704e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.705362581327025,0.7101619392173067,0.3986217769724356,0.8154770236742598,0.6995596796975159,0.5456932005318033,0.4113519883137531,0.12401243060815459,0.5711205786648048 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.43450136e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.705362581327025,0.7101619392173067,0.3986217769724356,0.8154770236742598,0.6995596796975159,0.5456932005318033,0.4113519883137531,0.12401243060815459,0.5711205786648048 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033399354861857397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7033,0.70990408,0.39900542,0.18459146,0.19955811,0.45434439,0.91103849,0.87598148,0.071310111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70328e+00 -1.14276e-06 -4.75869e+00] (Cartesian), [-0.99999114 -0.99999134 -0.9999934 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.703338722118222,0.7099031663692417,0.8990120189169726,0.8154086431327578,0.1995647058103105,0.5456557116896658,0.9110450846143676,0.12401861806030412,0.0713167062905311 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.79151728e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.703338722118222,0.7099031663692417,0.8990120189169726,0.8154086431327578,0.1995647058103105,0.5456557116896658,0.9110450846143676,0.12401861806030412,0.0713167062905311 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033413861420766694 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7011,0.70961484,0.39943357,0.18466735,0.1995537,0.45438597,0.91069257,0.87597573,0.07151772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.35793e-06 3.11863e-07 -6.14213e-06] (Cartesian), [-6.77200855e-07 -6.23462083e-07 -1.29166971e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701090455576565,0.7096137930585702,0.8994322803558665,0.8153326253115364,0.19955241002453006,0.5456140027306781,0.9106912819831194,0.12402424323364392,0.07151642844525963 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 1.2317179e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.701090455576565,0.7096137930585702,0.8994322803558665,0.8153326253115364,0.19955241002453006,0.5456140027306781,0.9106912819831194,0.12402424323364392,0.07151642844525963 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033429918335756486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6986,0.70928254,0.89991197,0.18475118,0.69954663,0.45443179,0.41031247,0.12402947,0.071745431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.52600e-06 2.12241e-07 -2.37558e+00] (Cartesian), [-3.95387026e-07 -3.58801024e-07 -4.99990654e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6985946040180515,0.7092903939743147,0.3999213135327673,0.8152488060032614,0.6995559780264253,0.5455681960727271,0.4103218123106491,0.8759705093345519,0.07175477634772953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.43734752e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6985946040180515,0.7092903939743147,0.3999213135327673,0.8152488060032614,0.6995559780264253,0.5455681960727271,0.4103218123106491,0.8759705093345519,0.07175477634772953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003344765066923509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6958,0.70893695,0.40044611,0.81515645,0.69953634,0.54551783,0.40989567,0.12403368,0.57199448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69579e+00 7.47583e-07 -1.48007e-05] (Cartesian), [-9.99994742e-01 -9.99994613e-01 -3.11799360e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6958256392675475,0.7089292588730676,0.9004429892639552,0.1848434832894921,0.6995332182484182,0.4544821096770457,0.40989255119821344,0.8759662534343748,0.5719913602906235 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6958256392675475,0.7089292588730676,0.9004429892639552,0.1848434832894921,0.6995332182484182,0.4544821096770457,0.40989255119821344,0.8759662534343748,0.5719913602906235 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033467179192320376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6928,0.70852259,0.90104195,0.18494504,0.69952227,0.4545375,0.40943962,0.12403627,0.072265985 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.05942e-05 1.38581e-06 -2.37100e+00] (Cartesian), [-3.19663566e-06 -2.95754195e-06 -5.00000660e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.692754515102096,0.7085264717412133,0.4010412944691719,0.8150548412539549,0.699521606866089,0.5454623825245483,0.4094389565720076,0.8759636088303199,0.07226532533252872 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.02467458e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.692754515102096,0.7085264717412133,0.4010412944691719,0.8150548412539549,0.699521606866089,0.5454623825245483,0.4094389565720076,0.8759636088303199,0.07226532533252872 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033488604055219185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6893,0.70808605,0.90170602,0.18505613,0.69950397,0.45459814,0.40894179,0.12403631,0.072560754 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68928e+00 1.44205e-06 -9.01736e-06] (Cartesian), [-9.99989961e-01 -9.99989712e-01 -1.90377032e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.689347984507054,0.7080779457007024,0.9017041129477712,0.18505600426612873,0.6995020674518979,0.45459801161016306,0.40893988496987044,0.1240361841889066,0.07255885016514663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.55746463e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.689347984507054,0.7080779457007024,0.9017041129477712,0.18505600426612873,0.6995020674518979,0.45459801161016306,0.40893988496987044,0.1240361841889066,0.07255885016514663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033511984726634684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6856,0.70758047,0.90244525,0.1851771,0.69948137,0.45466449,0.40839965,0.12403238,0.072879086 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.54684e-05 -7.74187e-07 -1.27551e-05] (Cartesian), [-2.24684399e-06 -2.38055805e-06 -2.69631284e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.685565625793091,0.7075798089238695,0.9024425562074319,0.185177162179152,0.6994786695156578,0.4546645598547825,0.40839695355941874,0.12403245098210786,0.07287638995021806 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.52959447e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.685565625793091,0.7075798089238695,0.9024425562074319,0.185177162179152,0.6994786695156578,0.4546645598547825,0.40839695355941874,0.12403245098210786,0.07287638995021806 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003353728958543788 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6814,0.70702248,0.9032671,0.18530779,0.6994552,0.45473703,0.40781071,0.12402221,0.073220236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.05580e-05 1.43706e-06 -2.36194e+00] (Cartesian), [-3.20110031e-06 -2.95274140e-06 -4.99996672e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.681354827600269,0.7070289724180356,0.40327042879149744,0.8146920906428919,0.699458530699165,0.5452628501361634,0.4078140409481956,0.875977670305602,0.07322356339817149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.66827505e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.681354827600269,0.7070289724180356,0.40327042879149744,0.8146920906428919,0.699458530699165,0.5452628501361634,0.4078140409481956,0.875977670305602,0.07322356339817149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033564275049460706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6766,0.70642243,0.40417993,0.18544718,0.19942844,0.45481629,0.90717226,0.87599828,0.073581176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67658e+00 1.13995e-06 -2.35823e+00] (Cartesian), [-0.99999168 -0.99999148 -0.4999913 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.676636206709139,0.7064249062509622,0.4041886384032578,0.18544708388653192,0.19943714060267959,0.4548161958649061,0.9071809666856867,0.8759981764928982,0.0735898796748562 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.91517046e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.676636206709139,0.7064249062509622,0.4041886384032578,0.18544708388653192,0.19943714060267959,0.4548161958649061,0.9071809666856867,0.8759981764928982,0.0735898796748562 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003359209983802969 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6713,0.70576949,0.40519299,0.18559155,0.19941021,0.45490319,0.90648141,0.876038,0.073952566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.72488e-05 1.13455e-06 -4.70840e+00] (Cartesian), [-2.68372510e-06 -2.48735064e-06 -9.99998053e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.67126179085271,0.7057749066481623,0.9051949402365542,0.8144083480758613,0.19941216184314214,0.5450967075169989,0.9064833551091809,0.123961904814727,0.0739545127168153 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.07583819e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.67126179085271,0.7057749066481623,0.9051949402365542,0.8144083480758613,0.19941216184314214,0.5450967075169989,0.9064833551091809,0.123961904814727,0.0739545127168153 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003361710326377044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6648,0.70512243,0.40632115,0.18572499,0.19944016,0.45500032,0.90573208,0.87612824,0.07429589 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96236e-05 1.30381e-06 -4.49438e-06] (Cartesian), [-3.05732922e-06 -2.83143798e-06 -9.56354855e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.664756586692647,0.7051255144135217,0.9063201906727834,0.8142748936465642,0.1994392066565125,0.5449995651617955,0.9057311280007319,0.12387165195643407,0.07429493340620308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 2.7946594e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.664756586692647,0.7051255144135217,0.9063201906727834,0.8142748936465642,0.1994392066565125,0.5449995651617955,0.9057311280007319,0.12387165195643407,0.07429493340620308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003319089240550937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6179,0.71117726,0.90572756,0.18394419,0.70378926,0.45515928,0.40549382,0.121293,0.070382916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61788e+00 1.10411e-06 -2.85902e-06] (Cartesian), [-9.99991400e-01 -9.99991208e-01 -6.07462866e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.617937549304018,0.7111722373597659,0.9057269566476993,0.1839440937027696,0.7037886508285127,0.45515918029469676,0.4054932161113767,0.12129290854812293,0.0703823087718809 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.55621704e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.617937549304018,0.7111722373597659,0.9057269566476993,0.1839440937027696,0.7037886508285127,0.45515918029469676,0.4054932161113767,0.12129290854812293,0.0703823087718809 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003318852260549543 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6116,0.71082643,0.40460504,0.18383663,0.20423951,0.45519264,0.90491598,0.87884012,0.070884679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61160e+00 2.30670e-07 -2.34984e+00] (Cartesian), [-0.99999874 -0.99999869 -0.49999629] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.611608496538987,0.7108277684863972,0.40460875231238624,0.18383660825833997,0.20424322821252927,0.45519262396494103,0.904919695628275,0.8788400967977595,0.07088839302151118 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.19852635e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.611608496538987,0.7108277684863972,0.40460875231238624,0.18383660825833997,0.20424322821252927,0.45519262396494103,0.904919695628275,0.8788400967977595,0.07088839302151118 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033187600503022663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6055,0.7102566,0.90351871,0.18376582,0.70466838,0.45522687,0.40428758,0.1210539,0.071446315 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.81083e-05 1.20375e-06 -2.34582e+00] (Cartesian), [-2.84662772e-06 -2.63620017e-06 -5.00009546e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.605459941715559,0.7102534068066337,0.4035091648427547,0.8162340776150996,0.704658837307824,0.5447730253501574,0.40427803809360574,0.8789459974780537,0.07143676848528147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -5.3048436e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.605459941715559,0.7102534068066337,0.4035091648427547,0.8162340776150996,0.704658837307824,0.5447730253501574,0.40427803809360574,0.8789459974780537,0.07143676848528147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033187783728227554 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5993,0.70946919,0.90245245,0.18372198,0.70508482,0.45526216,0.40361055,0.12096483,0.072062326 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.84361e-05 1.19657e-06 -2.34098e+00] (Cartesian), [-2.89834658e-06 -2.68897762e-06 -4.99991099e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.599259090938712,0.7094801530873076,0.4024613515347988,0.8162779154777203,0.7050937232665371,0.5447377363912969,0.4036194552898431,0.8790350621112863,0.07207122719962356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.18197829e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.599259090938712,0.7094801530873076,0.4024613515347988,0.8162779154777203,0.7050937232665371,0.5447377363912969,0.4036194552898431,0.8790350621112863,0.07207122719962356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033189239180410244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5928,0.70853052,0.40141255,0.1837011,0.20548898,0.45529898,0.90288499,0.87911226,0.07273037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.59278e+00 1.18502e-06 -2.33562e+00] (Cartesian), [-0.99999092 -0.99999071 -0.50000829] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5928405715727845,0.7085204769882584,0.40140426019104125,0.18370099630330985,0.2054806891727019,0.45529888077911224,0.9028766950458496,0.8791121594721206,0.07272207984024748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5928405715727845,0.7085204769882584,0.40140426019104125,0.18370099630330985,0.2054806891727019,0.45529888077911224,0.9028766950458496,0.8791121594721206,0.07272207984024748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003319243304111497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.586,0.70739447,0.90043047,0.18370201,0.70587542,0.45533837,0.40211001,0.12081972,0.073446262 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.58599e+00 5.27781e-07 -2.15648e-05] (Cartesian), [-9.99995582e-01 -9.99995490e-01 -4.62878095e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.586019400129653,0.707384925060868,0.9004258439513877,0.18370196036278758,0.7058707931599608,0.4553383277819759,0.40210538208140845,0.12081967472925088,0.07344163364222189 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.82429309e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.586019400129653,0.707384925060868,0.9004258439513877,0.18370196036278758,0.7058707931599608,0.4553383277819759,0.40210538208140845,0.12081967472925088,0.07344163364222189 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003319514533004311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5771,0.70719618,0.39935213,0.18361676,0.20594085,0.45534935,0.90215879,0.87918453,0.073691511 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17939e-06 4.51429e-07 -2.15039e-05] (Cartesian), [-1.13120384e-06 -1.05194906e-06 -4.62325093e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.577084006263681,0.7071904336800358,0.8993475051860353,0.816383199126499,0.20593622228697117,0.544650608905655,0.9021541634661627,0.12081543387397835,0.07368688781896449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.16030324e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.577084006263681,0.7071904336800358,0.8993475051860353,0.816383199126499,0.20593622228697117,0.544650608905655,0.9021541634661627,0.12081543387397835,0.07368688781896449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003320985648147497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5687,0.70599967,0.89892407,0.18352237,0.7053954,0.45538506,0.4034538,0.12011413,0.07308462 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.21250e-05 1.45275e-06 -2.31873e+00] (Cartesian), [-3.49596069e-06 -3.24058235e-06 -4.99990632e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.568650978094276,0.7060120722967403,0.39893344241059436,0.8164775049113047,0.7054047716496912,0.5446148073449814,0.40346317243169416,0.8798857459983059,0.07309398797639721 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -4.2108832e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.568650978094276,0.7060120722967403,0.39893344241059436,0.8164775049113047,0.7054047716496912,0.5446148073449814,0.40346317243169416,0.8798857459983059,0.07309398797639721 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033386213382314224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5253,0.71031217,0.91206073,0.18424866,0.70329194,0.45584241,0.40284679,0.12034756,0.071416215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.52528e+00 1.33626e-06 -1.97802e-05] (Cartesian), [-9.99990302e-01 -9.99990065e-01 -4.26761409e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.52534405633585,0.7103005034694793,0.9120564641066071,0.1842485443838388,0.703287672074894,0.4558422903766347,0.40284251944728755,0.1203474454955264,0.07141194786584415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -2.9100591e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.52534405633585,0.7103005034694793,0.9120564641066071,0.1842485443838388,0.703287672074894,0.4558422903766347,0.40284251944728755,0.1203474454955264,0.07141194786584415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003346453655289139 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5006,0.71253423,0.91701178,0.18450843,0.70241592,0.45601369,0.40274819,0.12049689,0.070740484 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.50060e+00 1.57461e-08 -4.63189e+00] (Cartesian), [-0.99999973 -0.99999972 -0.99999183] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.500601792515353,0.7125383130965539,0.9170199458381065,0.1845084252421982,0.7024240918943763,0.45601369298648536,0.40275635450161196,0.12049689028591845,0.0707486523985128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -4.8601618e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.500601792515353,0.7125383130965539,0.9170199458381065,0.1845084252421982,0.7024240918943763,0.45601369298648536,0.40275635450161196,0.12049689028591845,0.0707486523985128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033512039839708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4803,0.71402559,0.91928713,0.18460705,0.70186307,0.45610422,0.40289489,0.12064326,0.070388184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.48028e+00 1.08675e-06 -1.30462e-05] (Cartesian), [-9.99991407e-01 -9.99991213e-01 -2.81953773e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.480336313056232,0.7140170408715384,0.919284306906758,0.1846069530383803,0.7018602504220657,0.45610412676036344,0.4028920702640477,0.12064316479116698,0.07038536468974588 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.00937397e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.480336313056232,0.7140170408715384,0.919284306906758,0.1846069530383803,0.7018602504220657,0.45610412676036344,0.4028920702640477,0.12064316479116698,0.07038536468974588 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003356027752284624 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.459,0.71545131,0.42152968,0.18471143,0.20134957,0.45620107,0.90295619,0.87920679,0.070092868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.57941e-05 1.04181e-06 -4.62109e+00] (Cartesian), [-2.53842360e-06 -2.35217417e-06 -9.99991820e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.458965025867106,0.7154594863612262,0.9215378575845459,0.8152884760218352,0.20135775050230942,0.5437988342480788,0.9029643680705137,0.120793121196576,0.07010104765296332 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.32228569e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.458965025867106,0.7154594863612262,0.9215378575845459,0.8152884760218352,0.20135775050230942,0.5437988342480788,0.9029643680705137,0.120793121196576,0.07010104765296332 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033613960671428156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.436,0.71665631,0.42415459,0.18487876,0.20092988,0.45632855,0.90262806,0.87906466,0.069965718 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.43598e+00 1.51052e-06 -2.30618e+00] (Cartesian), [-0.99998929 -0.99998902 -0.49999135] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.436049812819521,0.7166569417397695,0.42416323370966547,0.1848786250249671,0.20093852575416382,0.45632840995976315,0.9026367097506962,0.8790645198103282,0.06997436569449222 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.86193716e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.436049812819521,0.7166569417397695,0.42416323370966547,0.1848786250249671,0.20093852575416382,0.45632840995976315,0.9026367097506962,0.8790645198103282,0.06997436569449222 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003368354826878305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4241,0.70814589,0.92849641,0.18599235,0.70285936,0.45669573,0.39507468,0.12075072,0.074142347 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79181e-06 4.49390e-07 -2.27461e+00] (Cartesian), [-1.09762954e-06 -1.01685370e-06 -5.00003659e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.424084966403775,0.7081454764438644,0.428492748407312,0.8140076078855307,0.7028556988215491,0.5433042311806083,0.3950710198317282,0.8792492352074137,0.07413868808743307 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.80217839e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.424084966403775,0.7081454764438644,0.428492748407312,0.8140076078855307,0.7028556988215491,0.5433042311806083,0.3950710198317282,0.8792492352074137,0.07413868808743307 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033734760843952896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4025,0.70731745,0.43082492,0.8137445,0.70269812,0.543191,0.39402236,0.12069481,0.57457974 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.40249e+00 5.29777e-07 -1.94904e-05] (Cartesian), [-9.99995883e-01 -9.99995787e-01 -4.30388868e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4025166675988885,0.707308707952932,0.9308206156105203,0.18625545280820177,0.7026938119460939,0.4568089535622527,0.3940180555061581,0.8793051434065534,0.5745754338525173 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.52536033e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4025166675988885,0.707308707952932,0.9308206156105203,0.18625545280820177,0.7026938119460939,0.4568089535622527,0.3940180555061581,0.8793051434065534,0.5745754338525173 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033786630522948313 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3798,0.70635443,0.4331242,0.81348094,0.70252436,0.54307869,0.39298423,0.12061758,0.57502519 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74609e-05 1.22330e-06 -2.25319e+00] (Cartesian), [-2.84762560e-06 -2.62621526e-06 -4.99996438e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.379761644815724,0.7063605756627248,0.43312775985805096,0.8134808302231908,0.7025279274377259,0.5430785775753268,0.3929877939817188,0.12061746957575234,0.5750287530380263 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.78996255e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.379761644815724,0.7063605756627248,0.43312775985805096,0.8134808302231908,0.7025279274377259,0.5430785775753268,0.3929877939817188,0.12061746957575234,0.5750287530380263 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033838495742806456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3558,0.70534,0.43534371,0.81322227,0.70234039,0.54297044,0.39196761,0.12053845,0.57548594 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.30519e-06 3.64811e-07 -2.24150e+00] (Cartesian), [-8.67841006e-07 -8.01563239e-07 -5.00000416e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.355788316713639,0.7053407147720011,0.4353432988322772,0.8132222361973986,0.7023399781494857,0.5429704088560674,0.3919671972513328,0.1205384188615763,0.5754855259844407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.56621992e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.355788316713639,0.7053407147720011,0.4353432988322772,0.8132222361973986,0.7023399781494857,0.5429704088560674,0.3919671972513328,0.1205384188615763,0.5754855259844407 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003389000138371677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3306,0.70424604,0.93746162,0.18702931,0.70214817,0.45713266,0.39097384,0.12045851,0.075965975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.33060e+00 1.61550e-07 -1.55357e-05] (Cartesian), [-9.99999233e-01 -9.99999204e-01 -3.48469655e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.330604948954593,0.7042399342127948,0.9374581366493273,0.1870292955261243,0.7021446822291444,0.4571326406322002,0.390970352014155,0.12045849358727513,0.07596249068897443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.04058501e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.330604948954593,0.7042399342127948,0.9374581366493273,0.1870292955261243,0.7021446822291444,0.4571326406322002,0.390970352014155,0.12045849358727513,0.07596249068897443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003394082110574014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3042,0.70305511,0.43946014,0.18727188,0.2019495,0.45722956,0.89000275,0.8796217,0.076469558 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30419e+00 9.63535e-07 -2.21612e+00] (Cartesian), [-0.99999392 -0.99999374 -0.50000841] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.30422890076403,0.7030464029529779,0.43945172752680417,0.18727179456635035,0.2019410857028454,0.45722946699256617,0.8899943435016326,0.8796216081094893,0.07646114816973659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.30422890076403,0.7030464029529779,0.43945172752680417,0.18727179456635035,0.2019410857028454,0.45722946699256617,0.8899943435016326,0.8796216081094893,0.07646114816973659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033990665928854006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2767,0.70173817,0.94132553,0.18750382,0.70174591,0.45731916,0.38905277,0.1202984,0.077001328 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74876e-06 5.27852e-07 -2.20228e+00] (Cartesian), [-1.12376438e-06 -1.02665724e-06 -4.99990221e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.276685413780637,0.7017471575388985,0.44133531102165113,0.8124961364230158,0.7017556939711473,0.5426807964394279,0.38906254516775896,0.879701554541118,0.07701110734529748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.11619681e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.276685413780637,0.7017471575388985,0.44133531102165113,0.8124961364230158,0.7017556939711473,0.5426807964394279,0.38906254516775896,0.879701554541118,0.07701110734529748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003405490435557533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2557,0.6982432,0.44305374,0.81215653,0.70108597,0.54246444,0.38830828,0.12018723,0.57782969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.25569e+00 6.48965e-07 -1.47891e-05] (Cartesian), [-9.99995515e-01 -9.99995395e-01 -3.38580882e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.255718434433644,0.6982358138686333,0.9430503510515011,0.1878434142411942,0.7010825851749796,0.4575354953553935,0.38830489277606794,0.879812714573986,0.5778263051396046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.255718434433644,0.6982358138686333,0.9430503510515011,0.1878434142411942,0.7010825851749796,0.4575354953553935,0.38830489277606794,0.879812714573986,0.5778263051396046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034125628303912146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2359,0.69385333,0.94445929,0.18818164,0.70028964,0.4577698,0.38754492,0.12009262,0.078920865 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23590e+00 3.15964e-07 -1.46272e-05] (Cartesian), [-9.99998708e-01 -9.99998650e-01 -3.38063039e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.235908237954876,0.6938471232413831,0.9444559124210077,0.18818161478003492,0.7002862560527718,0.45776977068312047,0.3875415391341992,0.12009258946634105,0.07891748470858051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.235908237954876,0.6938471232413831,0.9444559124210077,0.18818161478003492,0.7002862560527718,0.45776977068312047,0.3875415391341992,0.12009258946634105,0.07891748470858051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003416693565192628 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2043,0.69229405,0.44505056,0.81171747,0.70023169,0.54223626,0.38653201,0.12007633,0.57979463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.20429e+00 6.73930e-07 -1.82493e-05] (Cartesian), [-9.99995163e-01 -9.99995037e-01 -4.24880679e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.204320400891296,0.6922851412834996,0.9450463107664406,0.18828246706017307,0.7002274380282327,0.4577636739466142,0.3865277659641615,0.8799236033621339,0.5797903825333368 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.54226271e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.204320400891296,0.6922851412834996,0.9450463107664406,0.18828246706017307,0.7002274380282327,0.4577636739466142,0.3865277659641615,0.8799236033621339,0.5797903825333368 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003415712205536234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1611,0.69406437,0.94405125,0.18808025,0.70115013,0.45748083,0.38546259,0.12012413,0.080278724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48875e-05 1.08314e-06 -2.13811e+00] (Cartesian), [-2.51788367e-06 -2.31488275e-06 -5.00005386e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.161067471370073,0.6940638052515614,0.4440458601308137,0.8119196494739018,0.7011447397070782,0.5425190709150065,0.38545720107237735,0.8798757730702441,0.08027333729748731 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.69114445e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.161067471370073,0.6940638052515614,0.4440458601308137,0.8119196494739018,0.7011447397070782,0.5425190709150065,0.38545720107237735,0.8798757730702441,0.08027333729748731 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034202490008118677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1258,0.69251363,0.94567302,0.18825841,0.70096224,0.45745863,0.38445742,0.12006035,0.080931186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53521e-05 1.08531e-06 -2.12109e+00] (Cartesian), [-2.60844165e-06 -2.40386185e-06 -4.99994419e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.125766319177992,0.692521903754393,0.445678605093069,0.8117414848235385,0.7009678207544918,0.5425412665877538,0.38446300074257556,0.879939547068389,0.08093676689257623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.125766319177992,0.692521903754393,0.445678605093069,0.8117414848235385,0.7009678207544918,0.5425412665877538,0.38446300074257556,0.879939547068389,0.08093676689257623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034265416216040494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.094,0.68933377,0.94775387,0.81146371,0.20036152,0.54244277,0.88349343,0.11996736,0.081802278 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17816e-05 8.35442e-07 -4.20078e+00] (Cartesian), [-2.01247041e-06 -1.85416889e-06 -9.99983630e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.093974163524283,0.6893446961884242,0.9477702390397886,0.8114636283093304,0.20037788787121658,0.5424426908372897,0.8835098037913458,0.11996728565475735,0.08181864847751852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.43040994e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.093974163524283,0.6893446961884242,0.9477702390397886,0.8114636283093304,0.20037788787121658,0.5424426908372897,0.8835098037913458,0.11996728565475735,0.08181864847751852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003430254510139326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0604,0.68658834,0.94821854,0.18864235,0.70012788,0.45755535,0.38256663,0.11992046,0.082807835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80620e-06 1.95110e-07 -2.08049e+00] (Cartesian), [-4.81626589e-07 -4.44451840e-07 -4.99995674e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.060393829349799,0.6865916836685599,0.4482228637816079,0.8113576303273269,0.7001322051772156,0.5424446280939351,0.3825709525481369,0.8800795221160115,0.08281216123662327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.060393829349799,0.6865916836685599,0.4482228637816079,0.8113576303273269,0.7001322051772156,0.5424446280939351,0.3825709525481369,0.8800795221160115,0.08281216123662327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034338138132963205 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0267,0.68339224,0.44834423,0.81127868,0.6998726,0.54246542,0.38161144,0.11988867,0.5839764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.02669e+00 6.13980e-07 -4.11860e+00] (Cartesian), [-0.9999952 -0.99999508 -0.99999875] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.026719308308526,0.6833909011658834,0.9483454786546477,0.18872125797257427,0.6998738507215911,0.45753451837235554,0.3816126884665392,0.880111272032603,0.5839776467173388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.09729999e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.026719308308526,0.6833909011658834,0.9483454786546477,0.18872125797257427,0.6998738507215911,0.45753451837235554,0.3816126884665392,0.880111272032603,0.5839776467173388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034374157297702677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9937,0.6794968,0.44804538,0.18877055,0.19956049,0.45749461,0.88060443,0.88012085,0.085395135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13658e-05 1.52084e-06 -4.07269e+00] (Cartesian), [-3.71123533e-06 -3.41823960e-06 -9.99990998e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.993653170914901,0.6795065627399872,0.9480543854231365,0.8112292985407555,0.199569493049085,0.5425052405761364,0.8806134353026509,0.11987900620359547,0.08540413740070374 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.40132103e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.993653170914901,0.6795065627399872,0.9480543854231365,0.8112292985407555,0.199569493049085,0.5425052405761364,0.8806134353026509,0.11987900620359547,0.08540413740070374 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003441878301758559 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9644,0.6738817,0.44684021,0.18876277,0.1990397,0.45743164,0.87947095,0.8800905,0.087451139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.96438e+00 1.15184e-06 -2.00966e+00] (Cartesian), [-0.99999085 -0.99999063 -0.50000628] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.964435243432204,0.6738726106351693,0.4468339346124295,0.18876265547689597,0.19903342210117048,0.4574315332855319,0.8794646692868588,0.8800903845315076,0.08744486251812367 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.11743037e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.964435243432204,0.6738726106351693,0.4468339346124295,0.18876265547689597,0.19903342210117048,0.4574315332855319,0.8794646692868588,0.8800903845315076,0.08744486251812367 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003448924256550038 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9434,0.66495609,0.44422287,0.18870537,0.1980257,0.45735248,0.87804869,0.87993708,0.090759836 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69620e-06 9.87268e-08 -1.09212e-05] (Cartesian), [-2.94982850e-07 -2.75801916e-07 -2.76340866e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.943396187008525,0.664952410185809,0.9442201114808171,0.811294617584329,0.19802294030343282,0.5426475116331717,0.8780459249915873,0.12006291459531739,0.09075707231964159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.01015622e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.943396187008525,0.664952410185809,0.9442201114808171,0.811294617584329,0.19802294030343282,0.5426475116331717,0.8780459249915873,0.12006291459531739,0.09075707231964159 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035828936440649426 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1096,0.59519445,0.42058343,0.81181278,0.68110768,0.54269907,0.36890098,0.12282391,0.62470539 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.10959e+00 -3.90193e-07 -1.81821e+00] (Cartesian), [-0.99999446 -0.99999453 -0.50000466] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.109623616280978,0.5951898709493119,0.4205787717606233,0.8118128124782218,0.6811030172876005,0.5426991089590046,0.36889631293525027,0.12282394285606951,0.6247007241300309 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.109623616280978,0.5951898709493119,0.4205787717606233,0.8118128124782218,0.6811030172876005,0.5426991089590046,0.36889631293525027,0.12282394285606951,0.6247007241300309 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035940822796927652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0738,0.59060226,0.41981252,0.18829288,0.1805494,0.45725643,0.86662495,0.87713102,0.12779666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25283e-05 1.58954e-06 -3.58718e+00] (Cartesian), [-3.86022131e-06 -3.55802867e-06 -9.99983509e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.07375056220902,0.5906135132420093,0.9198290086190628,0.8117069641555863,0.18056589385138366,0.5427434148031357,0.8666414449259161,0.12286882569227951,0.12781314869470206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.32202889e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.07375056220902,0.5906135132420093,0.9198290086190628,0.8117069641555863,0.18056589385138366,0.5427434148031357,0.8666414449259161,0.12286882569227951,0.12781314869470206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036028139680175215 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0347,0.5866406,0.41920092,0.18841696,0.18029143,0.4572002,0.86431701,0.8771276,0.13056644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92273e-05 1.37343e-06 -1.35819e-05] (Cartesian), [-3.31754518e-06 -3.05474646e-06 -3.83650987e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.034657878836866,0.5866398423727242,0.9191970822780648,0.8115829059271221,0.18028759196626476,0.5427996719121083,0.8643131754923201,0.12287227135692104,0.13056260288651655 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.39396071e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.034657878836866,0.5866398423727242,0.9191970822780648,0.8115829059271221,0.18028759196626476,0.5427996719121083,0.8643131754923201,0.12287227135692104,0.13056260288651655 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003600677402810868 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.994,0.58281615,0.41860886,0.18855369,0.18021089,0.45712942,0.86190833,0.87716359,0.13325302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13115e-05 4.57013e-07 -1.74670e+00] (Cartesian), [-3.59951964e-06 -3.51147874e-06 -5.00001161e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.993954400057525,0.5828192298568637,0.4186076991664649,0.1885536464601169,0.18020972530214463,0.45712937767401246,0.8619071688725888,0.8771635457617059,0.13325185504644343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.92692789e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.993954400057525,0.5828192298568637,0.4186076991664649,0.1885536464601169,0.18020972530214463,0.45712937767401246,0.8619071688725888,0.8771635457617059,0.13325185504644343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003597331003375375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9505,0.5794303,0.9181319,0.18871652,0.68039448,0.45704683,0.35943716,0.12278008,0.13569958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79548e-06 5.17150e-07 -1.72393e+00] (Cartesian), [-1.19218121e-06 -1.09182748e-06 -4.99989333e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.950485250633251,0.5794373756426849,0.4181425632992988,0.8112834320170836,0.6804051489102108,0.542953124636163,0.3594478249860322,0.8772198661558305,0.1357102474275511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.98547165e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.950485250633251,0.5794373756426849,0.4181425632992988,0.8112834320170836,0.6804051489102108,0.542953124636163,0.3594478249860322,0.8772198661558305,0.1357102474275511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035930684601624407 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9056,0.57613113,0.91765647,0.18889871,0.68074411,0.45694744,0.35683594,0.12269887,0.13810964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.90558e+00 1.41097e-06 -3.40238e+00] (Cartesian), [-0.99998976 -0.99998948 -0.99998458] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.905641314317136,0.5761325993145447,0.9176718915655246,0.18889857393769963,0.6807595375095987,0.4569473051399808,0.3568513689392907,0.12269872759166811,0.1381250643793146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.17138186e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.905641314317136,0.5761325993145447,0.9176718915655246,0.18889857393769963,0.6807595375095987,0.4569473051399808,0.3568513689392907,0.12269872759166811,0.1381250643793146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003587908492984003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8598,0.57280112,0.91715351,0.81089788,0.1812391,0.54316844,0.85406965,0.12259102,0.1405486 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.85978e+00 -8.01075e-07 -8.26712e-06] (Cartesian), [-9.99988562e-01 -9.99988720e-01 -2.46303109e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.859846563441721,0.5727935290457937,0.917151043963778,0.8108979550923275,0.18123663939618062,0.5431685184314503,0.8540671894727496,0.1225910979196404,0.1405461325101971 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.69998047e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.859846563441721,0.5727935290457937,0.917151043963778,0.8108979550923275,0.18123663939618062,0.5431685184314503,0.8540671894727496,0.1225910979196404,0.1405461325101971 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035817877438834153 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8131,0.56940359,0.91662797,0.18933139,0.68188429,0.45670072,0.35111928,0.12245821,0.14302896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.81308e+00 1.66837e-06 -3.30998e+00] (Cartesian), [-0.99998829 -0.99998796 -0.99997949] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.813149028310316,0.5694070254981658,0.9166484815668094,0.18933122413914555,0.6819048071247205,0.4567005505253068,0.351139791048416,0.12245804856129253,0.14304946873624935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.12832014e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.813149028310316,0.5694070254981658,0.9166484815668094,0.18933122413914555,0.6819048071247205,0.4567005505253068,0.351139791048416,0.12245804856129253,0.14304946873624935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003574698272756951 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7657,0.56593302,0.91608361,0.18959056,0.68267534,0.45655684,0.34796329,0.12230037,0.14557536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.57409e-06 1.95461e-07 -1.63149e+00] (Cartesian), [-4.66021830e-07 -4.26876689e-07 -4.99994001e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.765694411145318,0.5659368872751886,0.4160896095170883,0.8104094208119312,0.6826813371631357,0.5434431403763319,0.3479692863444761,0.8776996127751276,0.14558135526582872 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.765694411145318,0.5659368872751886,0.4160896095170883,0.8104094208119312,0.6826813371631357,0.5434431403763319,0.3479692863444761,0.8776996127751276,0.14558135526582872 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003566673778473396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7176,0.56235134,0.9155327,0.18988387,0.68360354,0.4564031,0.34458351,0.12211645,0.14821057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71758e+00 3.24104e-07 -1.60765e+00] (Cartesian), [-0.99999006 -0.99999 -0.50000159] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7176370070030575,0.5623459050633028,0.41553111043725455,0.8101160972620818,0.6836019473653248,0.5435968672056859,0.34458191234988256,0.8778835168430253,0.14820898035601449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7176370070030575,0.5623459050633028,0.41553111043725455,0.8101160972620818,0.6836019473653248,0.5435968672056859,0.34458191234988256,0.8778835168430253,0.14820898035601449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035578001788449465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.6691,0.55860719,0.91500114,0.1902157,0.68465535,0.45624416,0.34097035,0.12190494,0.15094911 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.66910e+00 2.96412e-07 -6.18925e-06] (Cartesian), [-9.99998354e-01 -9.99998294e-01 -1.95442600e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.669109500350478,0.5586038808414056,0.9149991810095792,0.1902156663030761,0.6846533955187202,0.4562441310331384,0.34096839233116705,0.12190491342252996,0.15094715653093504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.10687618e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.669109500350478,0.5586038808414056,0.9149991810095792,0.1902156663030761,0.6846533955187202,0.4562441310331384,0.34096839233116705,0.12190491342252996,0.15094715653093504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003548234863610687 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.6202,0.55469556,0.41453148,0.80940978,0.6858097,0.54391362,0.33712727,0.1216639,0.65379439 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.62019e+00 8.26426e-07 -1.31898e-05] (Cartesian), [-9.99994191e-01 -9.99994021e-01 -4.23092914e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.620223125058766,0.5546881662797222,0.9145272453489333,0.19059013649339646,0.6858054712104007,0.4560862961589788,0.33712303508022656,0.87833601052163,0.6537901616332586 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.10741933e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.620223125058766,0.5546881662797222,0.9145272453489333,0.19059013649339646,0.6858054712104007,0.4560862961589788,0.33712303508022656,0.87833601052163,0.6537901616332586 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035382185007960623 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5711,0.5505735,0.91418516,0.19101115,0.68703602,0.45593764,0.33307493,0.12139082,0.15673585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46092e-05 1.14900e-06 -1.53363e+00] (Cartesian), [-2.74140869e-06 -2.50325851e-06 -4.99986809e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.571068452257317,0.5505839582110468,0.41419834722095983,0.8089887338817368,0.687049207440694,0.5440622426063116,0.33308812453355596,0.8786090560185986,0.1567490403001146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.571068452257317,0.5505839582110468,0.41419834722095983,0.8089887338817368,0.687049207440694,0.5440622426063116,0.33308812453355596,0.8786090560185986,0.1567490403001146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00352806387151911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5217,0.54628104,0.91403972,0.19148143,0.68829464,0.45580659,0.32885215,0.12108246,0.15974849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.52169e+00 6.82707e-07 -3.01639e+00] (Cartesian), [-0.99999479 -0.99999465 -0.9999898 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5217191403685595,0.5462829027175639,0.914049916882933,0.19148135810480524,0.688304837007141,0.4558065167001594,0.3288623511647737,0.12108239125461018,0.15975868404972982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.09569775e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5217191403685595,0.5462829027175639,0.914049916882933,0.19148135810480524,0.688304837007141,0.4558065167001594,0.3288623511647737,0.12108239125461018,0.15975868404972982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035181297902634415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4722,0.54177479,0.41418597,0.19200379,0.18953891,0.45570166,0.82451191,0.87926581,0.16279571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.47218e+00 1.79656e-06 -1.48233e+00] (Cartesian), [-0.99998752 -0.99998714 -0.49998612] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4722493507349865,0.5417776315778501,0.41419984627944517,0.1920036005972904,0.18955278781180174,0.4557014717129563,0.8245257932590699,0.8792656175771427,0.16280958480460184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.30162593e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4722493507349865,0.5417776315778501,0.41419984627944517,0.1920036005972904,0.18955278781180174,0.4557014717129563,0.8245257932590699,0.8792656175771427,0.16280958480460184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003508747519853705 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4228,0.53704728,0.91471597,0.19258187,0.69072222,0.45562942,0.32010873,0.12033893,0.16583891 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74050e-05 2.50085e-07 -5.28113e-08] (Cartesian), [-3.23624487e-06 -3.18299281e-06 -1.81338816e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.422762284889915,0.5370509815789508,0.9147159543814809,0.19258184420348454,0.6907221971742796,0.45562939156788745,0.3201087160703284,0.12033890360785991,0.16583889431931542 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.67741789e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.422762284889915,0.5370509815789508,0.9147159543814809,0.19258184420348454,0.6907221971742796,0.45562939156788745,0.3201087160703284,0.12033890360785991,0.16583889431931542 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003500266413330142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3733,0.53209387,0.91571845,0.19321707,0.69179587,0.45559405,0.3157116,0.11988912,0.16882823 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.37328e+00 2.66519e-07 -1.42954e+00] (Cartesian), [-0.99998923 -0.99998917 -0.49999402] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.373338047293555,0.5320927475721744,0.41572443166513917,0.8067829059859053,0.691801849659845,0.5444059221951569,0.31571758460134425,0.8801108501470012,0.16883421394104925 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.373338047293555,0.5320927475721744,0.41572443166513917,0.8067829059859053,0.691801849659845,0.5444059221951569,0.31571758460134425,0.8801108501470012,0.16883421394104925 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034930790116068336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.324,0.52691585,0.91726708,0.19390498,0.69270988,0.45559646,0.31141159,0.11937994,0.17169803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.48898e-06 -1.92593e-07 -3.49940e-06] (Cartesian), [-1.57359430e-06 -1.61536516e-06 -1.24742797e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.323981135598413,0.526916262114815,0.9172658307131676,0.19390500052991516,0.6927086315114557,0.4555964810125348,0.31141034183860783,0.11937995862987705,0.1716967777896774 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.323981135598413,0.526916262114815,0.9172658307131676,0.19390500052991516,0.6927086315114557,0.4555964810125348,0.31141034183860783,0.11937995862987705,0.1716967777896774 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034875426119234856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.2746,0.52155614,0.91939861,0.194635,0.69342325,0.45563281,0.30730446,0.11881169,0.17438128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.27459e+00 5.32681e-07 -2.75099e+00] (Cartesian), [-0.99999533 -0.99999522 -0.99998781] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.274614928932334,0.5215591227691199,0.9194107984775406,0.19463493683400085,0.6934354380699022,0.455632752192079,0.3073166471048028,0.11881163049671024,0.1743934685026769 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.37015793e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.274614928932334,0.5215591227691199,0.9194107984775406,0.19463493683400085,0.6934354380699022,0.455632752192079,0.3073166471048028,0.11881163049671024,0.1743934685026769 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034839370410338923 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.225,0.51609569,0.92209694,0.19538907,0.69391107,0.45569459,0.30347955,0.11819382,0.17681892 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.22498e+00 1.93560e-07 -1.34829e+00] (Cartesian), [-0.99998708 -0.99998703 -0.49999352] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.225047635985471,0.5160938503382767,0.42210342290734504,0.8046109089814001,0.6939175463243812,0.5443053893343505,0.3034860335885241,0.8818061625522688,0.17682540138653868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.225047635985471,0.5160938503382767,0.42210342290734504,0.8046109089814001,0.6939175463243812,0.5443053893343505,0.3034860335885241,0.8818061625522688,0.17682540138653868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034824396974409175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.175,0.51062802,0.42529482,0.19614383,0.19416648,0.45577034,0.80000602,0.88245425,0.17897108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.17500e+00 -1.79349e-07 -2.22272e-05] (Cartesian), [-9.99998946e-01 -9.99998986e-01 -8.41158565e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.175005351473268,0.5106179559080278,0.925286410724901,0.8038561938587673,0.19415806927329426,0.5442296824787872,0.7999976048876181,0.11754577266441375,0.17896266978265052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.37723457e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.175005351473268,0.5106179559080278,0.925286410724901,0.8038561938587673,0.19415806927329426,0.5442296824787872,0.7999976048876181,0.11754577266441375,0.17896266978265052 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003483104303542574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.1242,0.50523008,0.92889333,0.80312378,0.19419789,0.54415156,0.79692109,0.11689273,0.1808251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.12419e+00 8.30461e-08 -3.47978e-06] (Cartesian), [-9.99994104e-01 -9.99994085e-01 -1.34411929e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.124220261522257,0.505226571681479,0.9288919870974364,0.8031237738241979,0.19419654421095656,0.5441515530776464,0.7969197477117675,0.11689272487887079,0.18082375145117613 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.14040989e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.124220261522257,0.505226571681479,0.9288919870974364,0.8031237738241979,0.19419654421095656,0.5441515530776464,0.7969197477117675,0.11689272487887079,0.18082375145117613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034858852257715718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0726,0.49996057,0.93278704,0.19756903,0.69401849,0.45591824,0.29423305,0.11625837,0.18239463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.99730e-05 7.86257e-08 -2.53608e+00] (Cartesian), [-3.94641181e-06 -3.92851370e-06 -9.99974283e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.072555918131572,0.49997383225343645,0.9328127585425867,0.19756901943703806,0.6940442102178066,0.45591822630289597,0.2942587668566521,0.11625836296242031,0.18242034577034882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.29708066e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.072555918131572,0.49997383225343645,0.9328127585425867,0.19756901943703806,0.6940442102178066,0.45591822630289597,0.2942587668566521,0.11625836296242031,0.18242034577034882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003490705797151345 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0201,0.4948507,0.43688435,0.19821307,0.19363295,0.45597059,0.79193853,0.88434114,0.18370892 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.43611e-06 6.77970e-09 -1.24211e+00] (Cartesian), [-1.28285145e-06 -1.28129201e-06 -5.00007404e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.020085723632222,0.4948487633345327,0.4368769451813752,0.19821306745904635,0.19362554489937622,0.45597059041591315,0.7919311283308286,0.8843411395631643,0.1837015164764968 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.01398887e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.020085723632222,0.4948487633345327,0.4368769451813752,0.19821306745904635,0.19362554489937622,0.45597059041591315,0.7919311283308286,0.8843411395631643,0.1837015164764968 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003497553907363648 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9671,0.48976264,0.44111383,0.19880583,0.1930223,0.45599663,0.79004827,0.88489897,0.18480001 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.96708e+00 4.83479e-08 -2.43270e+00] (Cartesian), [-0.9999863 -0.99998629 -0.99999872] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.967148053009009,0.4897585281843421,0.9411151140863399,0.8011941642237135,0.19302358116713036,0.5440033643884493,0.7900495518974349,0.11510102684142315,0.18480128973387377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.967148053009009,0.4897585281843421,0.9411151140863399,0.8011941642237135,0.19302358116713036,0.5440033643884493,0.7900495518974349,0.11510102684142315,0.18480128973387377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035066482210019305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9145,0.48448469,0.4454227,0.19934814,0.19211779,0.45598475,0.78862787,0.88541649,0.18568862 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.62488e-06 -1.67432e-08 -1.19050e+00] (Cartesian), [-1.95650733e-06 -1.96044130e-06 -4.99998598e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.914478546936185,0.4844881620572707,0.4454241064415616,0.1993481385771527,0.19211919107378672,0.4559847531894672,0.7886292749430073,0.8854164958099179,0.1856900262725687 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.61736965e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.914478546936185,0.4844881620572707,0.4454241064415616,0.1993481385771527,0.19211919107378672,0.4559847531894672,0.7886292749430073,0.8854164958099179,0.1856900262725687 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035189916456826284 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.8639,0.47848434,0.44979246,0.19984177,0.19070198,0.45591211,0.78792224,0.88590718,0.18635348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.86390e+00 1.78386e-07 -1.16364e+00] (Cartesian), [-0.99999918 -0.99999914 -0.49998962] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.86390408908612,0.47848976374728647,0.4498028396916629,0.19984174904893012,0.19071235794996433,0.45591208514844794,0.7879326194519976,0.8859071622339697,0.18636386442040243 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.42440411e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.86390408908612,0.47848976374728647,0.4498028396916629,0.19984174904893012,0.19071235794996433,0.45591208514844794,0.7879326194519976,0.8859071622339697,0.18636386442040243 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 0.003327380021784385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7227,0.71231797,0.89544844,0.18392784,0.699504,0.45397333,0.41416166,0.123934,0.069426718 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72268e+00 -6.07015e-07 -1.75134e-08] (Cartesian), [-9.99990017e-01 -9.99990122e-01 -3.65723475e-09] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.722746760220058,0.7123130116201036,0.8954484342407927,0.18392789589516273,0.6995039961938874,0.45397338260508147,0.41416165248427594,0.12393405685551197,0.06942671385471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.722746760220058,0.7123130116201036,0.8954484342407927,0.18392789589516273,0.6995039961938874,0.45397338260508147,0.41416165248427594,0.12393405685551197,0.06942671385471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003325281516760085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.726,0.712697,0.8948798,0.18381573,0.69947688,0.45390893,0.41471039,0.12391476,0.069094644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72600e+00 -1.64328e-08 -4.79358e+00] (Cartesian), [-0.99999985 -0.99999985 -0.99998738] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.726000992233007,0.7127029157146978,0.8948924266883578,0.18381572750570563,0.6994895063496285,0.4539089352921357,0.414723017479959,0.12391476604272487,0.06910726907193054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.76178066e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.726000992233007,0.7127029157146978,0.8948924266883578,0.18381572750570563,0.6994895063496285,0.4539089352921357,0.414723017479959,0.12391476604272487,0.06910726907193054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033231476388892534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7293,0.71310538,0.39430949,0.18370137,0.19944347,0.45384265,0.91527744,0.87610607,0.068751112 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72929e+00 -5.13510e-07 -1.98347e-05] (Cartesian), [-9.99996148e-01 -9.99996236e-01 -4.13338701e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.729315625415848,0.7130970958413109,0.8943053597601764,0.816298669127171,0.1994393351217123,0.5461573960459614,0.9152733080833693,0.12389397397309165,0.06874697838875887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.26906321e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.729315625415848,0.7130970958413109,0.8943053597601764,0.816298669127171,0.1994393351217123,0.5461573960459614,0.9152733080833693,0.12389397397309165,0.06874697838875887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033209764679792224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7327,0.71350276,0.89373751,0.18358462,0.69940329,0.45377433,0.41586405,0.12387154,0.068395341 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.60784e-06 1.31397e-07 -2.40192e+00] (Cartesian), [-3.98607463e-07 -3.76072028e-07 -5.00009079e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.732694049358935,0.7134963706859226,0.3937284329968396,0.8164153651582158,0.6993942082746722,0.5462256584870104,0.4158549736946291,0.8761284533234371,0.06838626167680317 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.732694049358935,0.7134963706859226,0.3937284329968396,0.8164153651582158,0.6993942082746722,0.5462256584870104,0.4158549736946291,0.8761284533234371,0.06838626167680317 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033187657216163383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7361,0.71389973,0.39316449,0.1834654,0.19935548,0.45370386,0.91647185,0.87615255,0.068026358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73608e+00 1.22859e-06 -2.40444e+00] (Cartesian), [-0.99999075 -0.99999054 -0.49999451] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7361430190641265,0.713900042372982,0.3931699772496078,0.18346529484525007,0.19936097295261135,0.4537037550770173,0.9164773355323521,0.8761524461537468,0.06803184658535821 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.81264238e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7361430190641265,0.713900042372982,0.3931699772496078,0.18346529484525007,0.19936097295261135,0.4537037550770173,0.9164773355323521,0.8761524461537468,0.06803184658535821 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033165154249598277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7397,0.71430479,0.8925904,0.18334353,0.69929965,0.45363109,0.41710208,0.12382176,0.067643323 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69738e-05 1.06244e-06 -2.40710e+00] (Cartesian), [-2.60950766e-06 -2.42748072e-06 -4.99998958e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.739662165967897,0.7143102888939644,0.3925914447001513,0.816656376410673,0.6993006899001233,0.5463688157867352,0.41710312172416897,0.8761781487229708,0.0676443648970586 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.12284058e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.739662165967897,0.7143102888939644,0.3925914447001513,0.816656376410673,0.6993006899001233,0.5463688157867352,0.41710312172416897,0.8761781487229708,0.0676443648970586 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033142222465809344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7433,0.71472424,0.39201578,0.1832189,0.19923502,0.45355588,0.91775657,0.87620558,0.067245009 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.95370e-05 1.29705e-06 -3.97773e-06] (Cartesian), [-3.00831673e-06 -2.78621273e-06 -8.25325218e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.743256773869028,0.7147274929739551,0.8920149532653683,0.8167809935291165,0.1992341925825396,0.5464440133369403,0.9177557408595036,0.12379430910050905,0.06724418385603426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.743256773869028,0.7147274929739551,0.8920149532653683,0.8167809935291165,0.1992341925825396,0.5464440133369403,0.9177557408595036,0.12379430910050905,0.06724418385603426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033118840398447718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7469,0.71515807,0.39144097,0.18309129,0.19916074,0.45347801,0.91843721,0.87623457,0.066830248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74689e+00 -8.20837e-07 -7.03624e-06] (Cartesian), [-9.99993809e-01 -9.99993950e-01 -1.45826264e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.746931293884224,0.7151524123537755,0.8914395097620047,0.8169087761480154,0.19915928187418674,0.5465220606639539,0.9184357500200802,0.12376550342025847,0.06682879011353271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.746931293884224,0.7151524123537755,0.8914395097620047,0.8169087761480154,0.19915928187418674,0.5465220606639539,0.9184357500200802,0.12376550342025847,0.06682879011353271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003309499450068838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7507,0.71558505,0.39086661,0.18296056,0.19907596,0.45339735,0.91914598,0.87626529,0.066397701 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.51940e-06 2.35092e-07 -4.83070e+00] (Cartesian), [-6.89578491e-07 -6.49366176e-07 -9.99999763e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.750689719476407,0.715586309834462,0.890866851066562,0.8170394149024759,0.19907620063435605,0.5466026276741297,0.9191462210431802,0.12373469142103423,0.0663979376593069 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.750689719476407,0.715586309834462,0.890866851066562,0.8170394149024759,0.19907620063435605,0.5466026276741297,0.9191462210431802,0.12373469142103423,0.0663979376593069 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003307064776987285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7545,0.71604116,0.89029322,0.18282645,0.69897964,0.45331366,0.41988539,0.12370227,0.065945752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75448e+00 -1.06162e-06 -2.41827e+00] (Cartesian), [-0.99999137 -0.99999155 -0.50000891] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7545376749390345,0.7160303207687532,0.39028430148584237,0.8171736415485169,0.6989707226884709,0.5466864346161835,0.4198764786322884,0.8762978231517699,0.06593683845720144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.000000e+00 1.617347e-17 0.000000e+00] [ 0.000000e+00 -1.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 1.000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7545376749390345,0.7160303207687532,0.39028430148584237,0.8171736415485169,0.6989707226884709,0.5466864346161835,0.4198764786322884,0.8762978231517699,0.06593683845720144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033045773785494665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7585,0.71649035,0.38972148,0.8173113,0.69887065,0.5467733,0.42065801,0.12366806,0.56547271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.81328e-06 5.57978e-07 -2.42122e+00] (Cartesian), [-1.35169864e-06 -1.25636693e-06 -5.00008689e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.758480382926506,0.7164858923607144,0.38971278965004474,0.8173112525590921,0.6988619600089359,0.5467732514525985,0.42064931606407896,0.1236680095635042,0.5654640163737659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 2.2830998e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.758480382926506,0.7164858923607144,0.38971278965004474,0.8173112525590921,0.6988619600089359,0.5467732514525985,0.42064931606407896,0.1236680095635042,0.5654640163737659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033020332330321823 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7625,0.71695379,0.88915228,0.18254697,0.6987475,0.45313618,0.42146727,0.12363206,0.064976322 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76249e+00 7.17291e-07 -4.84839e+00] (Cartesian), [-0.99999497 -0.99999484 -0.99999293] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.762524463068883,0.7169547827664591,0.8891593423365765,0.18254690970964746,0.698754570331166,0.45313611775196394,0.42147433244748034,0.12363200286524098,0.06498338815095983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.762524463068883,0.7169547827664591,0.8891593423365765,0.18254690970964746,0.698754570331166,0.45313611775196394,0.42147433244748034,0.12363200286524098,0.06498338815095983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032994263151126615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7667,0.71743982,0.38858658,0.81759924,0.6986081,0.54695836,0.42231807,0.12359433,0.56445349 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.85664e-06 -7.03524e-07 -8.15272e-06] (Cartesian), [-1.39661738e-06 -1.51667031e-06 -1.67935213e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.766678096364164,0.7174394298651132,0.8885849022124734,0.18240082155544338,0.6986064173880626,0.45304169702728153,0.4223163940170642,0.8764057301887155,0.5644518094875555 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.766678096364164,0.7174394298651132,0.8885849022124734,0.18240082155544338,0.6986064173880626,0.45304169702728153,0.4223163940170642,0.8764057301887155,0.5644518094875555 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003296749073075517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.771,0.71794417,0.38802579,0.81775056,0.69844974,0.54705748,0.42321656,0.12355491,0.56390029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19104e-05 -1.43404e-06 -1.96944e-05] (Cartesian), [-3.11366242e-06 -3.35821989e-06 -4.05138213e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.770951310280542,0.7179428178326145,0.8880217337007381,0.1822495595963789,0.698445690541557,0.4529426385568571,0.4232125067481787,0.8764452080629922,0.5638962396735114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.85102085e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.770951310280542,0.7179428178326145,0.8880217337007381,0.1822495595963789,0.698445690541557,0.4529426385568571,0.4232125067481787,0.8764452080629922,0.5638962396735114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032939919837012997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7754,0.71846681,0.88747154,0.1820922,0.69826911,0.45283812,0.42417038,0.12351391,0.063311853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96594e-05 1.25432e-06 -2.43396e+00] (Cartesian), [-3.00848858e-06 -2.79471916e-06 -5.00003940e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.775356282772373,0.7184687319247882,0.3874675957508331,0.8179076964641624,0.6982651702694052,0.5471617743428038,0.4241664364756135,0.8764859877735687,0.06330791267981084 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.37213474e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.775356282772373,0.7184687319247882,0.3874675957508331,0.8179076964641624,0.6982651702694052,0.5471617743428038,0.4241664364756135,0.8764859877735687,0.06330791267981084 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032911422926222064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7799,0.7190224,0.38692588,0.18192796,0.19806184,0.45272752,0.9251896,0.87652855,0.062681794 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77990e+00 2.41674e-07 -2.43745e+00] (Cartesian), [-0.99999871 -0.99999867 -0.49999952] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.779908858403626,0.719022151968166,0.38692635541689935,0.18192793914196434,0.19806231411429076,0.45272750348720203,0.9251900746614714,0.8765285299901002,0.06268227123398673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.49007272e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.779908858403626,0.719022151968166,0.38692635541689935,0.18192793914196434,0.19806231411429076,0.45272750348720203,0.9251900746614714,0.8765285299901002,0.06268227123398673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032881848599141212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7846,0.71961501,0.38639202,0.18175539,0.19782245,0.45260962,0.92628667,0.87657227,0.06200206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78459e+00 -7.52269e-07 -7.27395e-06] (Cartesian), [-9.99994549e-01 -9.99994677e-01 -1.48986631e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.784626546643447,0.7196097942100244,0.8863905336182965,0.8182446703301124,0.19782096013399042,0.547390444482153,0.9262851785602924,0.1234277973592935,0.062000570015869005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.45307126e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.784626546643447,0.7196097942100244,0.8863905336182965,0.8182446703301124,0.19782096013399042,0.547390444482153,0.9262851785602924,0.1234277973592935,0.062000570015869005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032850958785760704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7895,0.7202445,0.38587345,0.18157246,0.19754305,0.45248274,0.92747996,0.87661688,0.061261023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78948e+00 1.06182e-06 -2.44505e+00] (Cartesian), [-0.99999173 -0.99999155 -0.49999961] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789536739468023,0.720241157512519,0.3858738361488325,0.1815723745776537,0.19754344273199975,0.4524826506944299,0.9274803482842922,0.8766167868204844,0.06126141160837051 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.15997136e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.789536739468023,0.720241157512519,0.3858738361488325,0.1815723745776537,0.19754344273199975,0.4524826506944299,0.9274803482842922,0.8766167868204844,0.06126141160837051 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003281843049232296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7947,0.72092955,0.88537583,0.18137634,0.69721261,0.45234462,0.42879495,0.12333816,0.060442357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14610e-05 6.99949e-07 -2.44926e+00] (Cartesian), [-1.74623758e-06 -1.62728685e-06 -5.00003479e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.794674378421564,0.7209301933775092,0.3853723526767545,0.8186236008425467,0.6972091273896617,0.5476553201593276,0.4287914661121499,0.8766617761149789,0.060438877470003316 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.794674378421564,0.7209301933775092,0.3853723526767545,0.8186236008425467,0.6972091273896617,0.5476553201593276,0.4287914661121499,0.8766617761149789,0.060438877470003316 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032783760915424125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8001,0.72169527,0.88490754,0.18116258,0.69681424,0.45219179,0.43027076,0.12329382,0.059521011 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74048e-06 2.60220e-07 -2.45379e+00] (Cartesian), [-5.72156703e-07 -5.27969626e-07 -4.99996086e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.800091775587392,0.721698850102831,0.3849114522727488,0.818837401155168,0.6968181507251103,0.5478081848218799,0.4302746722550421,0.8767061586368439,0.05952492512095375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.88147425e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.800091775587392,0.721698850102831,0.3849114522727488,0.818837401155168,0.6968181507251103,0.5478081848218799,0.4302746722550421,0.8767061586368439,0.05952492512095375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032746112095981567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8059,0.72257894,0.88448223,0.18092366,0.69632013,0.45201854,0.43197219,0.12325196,0.058455453 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.30823e-05 -9.21577e-07 -4.91779e+00] (Cartesian), [-1.84402957e-06 -2.00038656e-06 -9.99993775e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.805870928225993,0.7225850538859245,0.8844884588850892,0.18092373652475624,0.6963263527397843,0.4520186168103123,0.4319784183574411,0.12325203589815957,0.058461677375514665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.805870928225993,0.7225850538859245,0.8844884588850892,0.18092373652475624,0.6963263527397843,0.4520186168103123,0.4319784183574411,0.12325203589815957,0.058461677375514665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032703919845634964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8122,0.72365756,0.88412508,0.18064521,0.69567876,0.45181438,0.43401956,0.12321657,0.057168509 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92076e-05 1.17853e-06 -2.46485e+00] (Cartesian), [-2.91949002e-06 -2.71972228e-06 -5.00000011e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.812157084182253,0.7236620991166427,0.3841250674817285,0.8193546934693157,0.6956787470448225,0.5481855175124374,0.43401954931458775,0.8767833278813406,0.05716849846896732 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.812157084182253,0.7236620991166427,0.3841250674817285,0.8193546934693157,0.6956787470448225,0.5481855175124374,0.43401954931458775,0.8767833278813406,0.05716849846896732 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032653256944746582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8193,0.72511841,0.88389656,0.18029102,0.69476306,0.45155341,0.43671154,0.12319857,0.055468403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13930e-06 1.07069e-07 -2.47240e+00] (Cartesian), [-3.22777689e-07 -3.04647863e-07 -5.00001038e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.819295115369273,0.7251174274306623,0.3838955176778063,0.819708969151377,0.6947620190998931,0.5484465763540032,0.4367105019004074,0.8768014252110934,0.05546736467423319 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.61167246e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.819295115369273,0.7251174274306623,0.3838955176778063,0.819708969151377,0.6947620190998931,0.5484465763540032,0.4367105019004074,0.8768014252110934,0.05546736467423319 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003257139747248924 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8292,0.72805014,0.88412967,0.17965034,0.69285104,0.45108986,0.44175515,0.12326559,0.052259102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.90874e-06 1.20838e-07 -2.48601e+00] (Cartesian), [-2.89712863e-07 -2.69281218e-07 -5.00004079e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8291957514004995,0.7280475797031319,0.3841255863453563,0.8203496507769876,0.6928469623624203,0.5489101291006467,0.44175107495407984,0.8767344038317246,0.052255023216231766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.99150523e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8291957514004995,0.7280475797031319,0.3841255863453563,0.8203496507769876,0.6928469623624203,0.5489101291006467,0.44175107495407984,0.8767344038317246,0.052255023216231766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003113793895887036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9965,0.7415422,0.40952436,0.17122608,0.16547965,0.44553072,0.001915359,0.8753968,0.01100539 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.99649e+00 5.95061e-07 -2.59411e+00] (Cartesian), [-0.99999437 -0.99999427 -0.50000362] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.996529757763389,0.7415365400943742,0.40952074385235204,0.17122603486042265,0.16547603370345154,0.44553066728616453,0.0019117420309422428,0.8753967471834703,0.011001772629163575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.84270877e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.996529757763389,0.7415365400943742,0.40952074385235204,0.17122603486042265,0.16547603370345154,0.44553066728616453,0.0019117420309422428,0.8753967471834703,0.011001772629163575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030949381201961605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8961,0.79369499,0.10081406,0.15470097,0.63005834,0.4510204,0.51150114,0.14201989,0.97307768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89609e+00 7.99162e-07 -1.84042e-06] (Cartesian), [-9.99996007e-01 -9.99995873e-01 -3.36248253e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.896117995956556,0.7936924029469757,0.1008137238164899,0.15470089862671768,0.6300580056303586,0.4510203320463496,0.5115008066760633,0.14201982135738953,0.973077345064479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.91606437e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.896117995956556,0.7936924029469757,0.1008137238164899,0.15470089862671768,0.6300580056303586,0.4510203320463496,0.5115008066760633,0.14201982135738953,0.973077345064479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003094701537587276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8985,0.79343336,0.60094079,0.15470312,0.13008586,0.4509446,0.011376549,0.85809371,0.97313251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89848e+00 2.28212e-06 -2.73673e+00] (Cartesian), [-0.99999029 -0.9999899 -0.49999236] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.898548325464549,0.7934341170040967,0.600948427181407,0.15470292839744368,0.13009349626199174,0.45094440559127413,0.01138418554892362,0.8580935182555255,0.9731401508120183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.54677863e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.898548325464549,0.7934341170040967,0.600948427181407,0.15470292839744368,0.13009349626199174,0.45094440559127413,0.01138418554892362,0.8580935182555255,0.9731401508120183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030944471847307096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.901,0.7931749,0.10106565,0.15470584,0.63011402,0.45086785,0.51125277,0.14179259,0.97318652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.99845e-06 6.93288e-07 -2.73686e+00] (Cartesian), [-9.27218189e-07 -8.11214477e-07 -5.00004013e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.900986292466158,0.7931730097216372,0.6010616380914215,0.8452941056684686,0.6301100062961065,0.5491320967777606,0.5112487527273848,0.858207350470302,0.9731825042239528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.50586944e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.900986292466158,0.7931730097216372,0.6010616380914215,0.8452941056684686,0.6301100062961065,0.5491320967777606,0.5112487527273848,0.858207350470302,0.9731825042239528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030941751659481253 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9034,0.79291364,0.6011887,0.1547091,0.13014282,0.4507902,0.011129761,0.85832121,0.97323971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90339e+00 1.49632e-06 -2.73690e+00] (Cartesian), [-0.99999401 -0.99999376 -0.50000055] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.903432216797281,0.792909065464172,0.6011881501323624,0.15470897234201594,0.13014227159625502,0.45079007221036277,0.01112921130547928,0.8583210857941703,0.9732391558371396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.33066899e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.903432216797281,0.792909065464172,0.6011881501323624,0.15470897234201594,0.13014227159625502,0.45079007221036277,0.01112921130547928,0.8583210857941703,0.9732391558371396 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030937020976123503 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9061,0.79261812,0.6013389,0.84530455,0.63016835,0.5492739,0.51101151,0.14157436,0.47328236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90608e+00 1.87942e-06 -1.86890e-05] (Cartesian), [-9.99991585e-01 -9.99991270e-01 -3.41422457e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9061392034625415,0.7926083671727826,0.10133548166153927,0.15469529475763866,0.630164938388923,0.4507259395386067,0.5110080963871593,0.8584254803940068,0.47327894339207366 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.74077156e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9061392034625415,0.7926083671727826,0.10133548166153927,0.15469529475763866,0.630164938388923,0.4507259395386067,0.5110080963871593,0.8584254803940068,0.47327894339207366 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003092793399473912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9094,0.79222508,0.10154834,0.15464465,0.63018621,0.45069244,0.5109045,0.14149117,0.97330169 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90940e+00 5.42649e-08 -2.73688e+00] (Cartesian), [-0.99999992 -0.99999991 -0.49999335] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.909400563874936,0.7922297724633992,0.6015549942144416,0.8453553413476924,0.6301928637703127,0.5493075539024156,0.5109111571373119,0.8585088277678041,0.973308344359892 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.34831578e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.909400563874936,0.7922297724633992,0.6015549942144416,0.8453553413476924,0.6301928637703127,0.5493075539024156,0.5109111571373119,0.8585088277678041,0.973308344359892 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030918426859913323 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9127,0.79184689,0.60175259,0.15459517,0.13020511,0.45065754,0.010800777,0.85859131,0.97331843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.76502e-05 1.94450e-06 -1.59217e-05] (Cartesian), [-2.71572156e-06 -2.39090948e-06 -2.90872704e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.912659193581404,0.7918470841271307,0.10174968238622384,0.8454046688584171,0.13020220165218932,0.5493422954219255,0.010797868403324085,0.14140852449408942,0.9733155261961717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.47449932e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.912659193581404,0.7918470841271307,0.10174968238622384,0.8454046688584171,0.13020220165218932,0.5493422954219255,0.010797868403324085,0.14140852449408942,0.9733155261961717 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003090851901532597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9159,0.79146604,0.60195185,0.84545302,0.63022502,0.54937857,0.51070017,0.14132686,0.47333271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91589e+00 7.06477e-07 -1.36096e-05] (Cartesian), [-9.99996423e-01 -9.99996305e-01 -2.48637406e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.915915147991386,0.791460489294892,0.1019493600259227,0.15454692026260722,0.6302225371418979,0.45062137079796183,0.5106976833088361,0.8586730843186245,0.4733302244310127 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.915915147991386,0.791460489294892,0.1019493600259227,0.15454692026260722,0.6302225371418979,0.45062137079796183,0.5106976833088361,0.8586730843186245,0.4733302244310127 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030898229849609317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9192,0.79105966,0.10214634,0.15450005,0.63024592,0.45058414,0.51060251,0.14124562,0.97334464 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.34207e-05 1.42379e-06 -2.73673e+00] (Cartesian), [-2.05844461e-06 -1.82083643e-06 -4.99991971e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.919168701022016,0.7910701599323955,0.6021543698440286,0.845499826734487,0.6302539453107192,0.5494157417573149,0.5106105418479445,0.858754265598408,0.9733526713544132 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.919168701022016,0.7910701599323955,0.6021543698440286,0.845499826734487,0.6302539453107192,0.5494157417573149,0.5106105418479445,0.858754265598408,0.9733526713544132 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030887579648979386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9224,0.79067953,0.60233631,0.15445437,0.13026775,0.45054571,0.010507639,0.8588351,0.97335436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.92239e+00 9.06506e-07 -2.73670e+00] (Cartesian), [-0.99999573 -0.99999557 -0.50000061] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.922420108741525,0.7906762764017975,0.6023356992884983,0.15445429090849136,0.13026714689997787,0.45054563386431973,0.010507031831908709,0.858835027717591,0.9733537509661789 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.922420108741525,0.7906762764017975,0.6023356992884983,0.15445429090849136,0.13026714689997787,0.45054563386431973,0.010507031831908709,0.858835027717591,0.9733537509661789 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030876587541914676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9257,0.79027391,0.10252199,0.15440988,0.6302905,0.45050618,0.51041538,0.14108464,0.97336198 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31139e-05 1.46921e-06 -2.73659e+00] (Cartesian), [-2.01599978e-06 -1.77104187e-06 -4.99997133e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.925669802329219,0.7902789963494307,0.6025248567510599,0.8455900013795029,0.6302933629230292,0.5494936978015144,0.510418249082331,0.858915238927174,0.9733648443129801 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -2.0684826e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.925669802329219,0.7902789963494307,0.6025248567510599,0.8455900013795029,0.6302933629230292,0.5494936978015144,0.510418249082331,0.858915238927174,0.9733648443129801 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00308652715777688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9289,0.78988007,0.60270364,0.15436654,0.1303141,0.45046559,0.010325587,0.85899522,0.97336762 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.92889e+00 8.52128e-07 -2.73650e+00] (Cartesian), [-0.99999598 -0.99999584 -0.4999997 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.928918321752631,0.789878458888895,0.6027039473047369,0.15436646812074173,0.13031440623085544,0.45046551894478365,0.010325891139830068,0.8589951459846711,0.9733679191067854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.928918321752631,0.789878458888895,0.6027039473047369,0.15436646812074173,0.13031440623085544,0.45046551894478365,0.010325891139830068,0.8589951459846711,0.9733679191067854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003085364997130154 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9322,0.7894752,0.6028815,0.15432432,0.13033853,0.45042398,0.01023811,0.85907473,0.97337138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46774e-05 1.62619e-06 -1.51367e-05] (Cartesian), [-2.25272750e-06 -1.98185077e-06 -2.76582033e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.932166112124564,0.7894748108576701,0.10287873213192533,0.8456755472176425,0.13033576362707966,0.5495758832982098,0.010235343686602727,0.1409251351001717,0.9733686153784964 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.932166112124564,0.7894748108576701,0.10287873213192533,0.8456755472176425,0.13033576362707966,0.5495758832982098,0.010235343686602727,0.1409251351001717,0.9733686153784964 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030841739145862305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9354,0.78906768,0.10305579,0.15428316,0.63036373,0.45038139,0.51015282,0.14084605,0.97337337 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.93539e+00 6.89986e-07 -5.47249e+00] (Cartesian), [-0.99999663 -0.99999652 -0.99999557] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.935413759625232,0.7890681728445662,0.10306022461890718,0.1542831061519927,0.6303681651644091,0.450381335158006,0.510157251102269,0.14084599212042662,0.9733778071738275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.30840059e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.935413759625232,0.7890681728445662,0.10306022461890718,0.1542831061519927,0.6303681651644091,0.450381335158006,0.510157251102269,0.14084599212042662,0.9733778071738275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030829554347376847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9387,0.78864917,0.60322675,0.15424303,0.13038966,0.45033786,0.010069593,0.85923293,0.97337368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.64615e-05 1.80647e-06 -5.47218e+00] (Cartesian), [-2.52274375e-06 -2.22211923e-06 -9.99989816e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.938661906914469,0.7886586497267848,0.10323693775643772,0.8457568211036476,0.1303998448924395,0.5496619858836134,0.010079777659584455,0.14076692165124893,0.9733838650452737 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.54882263e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.938661906914469,0.7886586497267848,0.10323693775643772,0.8457568211036476,0.1303998448924395,0.5496619858836134,0.010079777659584455,0.14076692165124893,0.9733838650452737 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030817110810761068 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9419,0.78824241,0.1033946,0.15420387,0.63041627,0.45029343,0.50998834,0.14068829,0.97337239 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94190e+00 5.07088e-07 -5.47188e+00] (Cartesian), [-0.99999844 -0.99999836 -0.99998975] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9419110943689315,0.7882463535096486,0.10340484868976496,0.1542038266864463,0.6304265200631878,0.45029339074168073,0.5099985885544367,0.14068824777804875,0.9733826396398761 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.72110931e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9419110943689315,0.7882463535096486,0.10340484868976496,0.1542038266864463,0.6304265200631878,0.45029339074168073,0.5099985885544367,0.14068824777804875,0.9733826396398761 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030804422240659694 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9452,0.78782468,0.10355953,0.15416564,0.6304435,0.45024814,0.50990895,0.14060966,0.97336956 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65017e-05 1.84212e-06 -2.73579e+00] (Cartesian), [-2.52913446e-06 -2.22286415e-06 -4.99996665e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.945161968356872,0.7878313744462818,0.6035628614587047,0.8458342116944436,0.6304468313145679,0.5497517081855318,0.5099122890254995,0.8593901854918086,0.9733728964077148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.40372856e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.945161968356872,0.7878313744462818,0.6035628614587047,0.8458342116944436,0.6304468313145679,0.5497517081855318,0.5099122890254995,0.8593901854918086,0.9733728964077148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003079150115467309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9484,0.78741869,0.60372175,0.15412828,0.13047129,0.45020202,0.0098313773,0.85946885,0.97336527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94839e+00 6.59433e-07 -2.73566e+00] (Cartesian), [-0.99999642 -0.99999631 -0.50000384] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.948415229552905,0.7874137876766228,0.6037179076416983,0.1541282206807268,0.1304674499521108,0.4502019637181959,0.009827534941584837,0.8594687968575798,0.9733614240080497 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 5.9048942e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.948415229552905,0.7874137876766228,0.6037179076416983,0.1541282206807268,0.1304674499521108,0.4502019637181959,0.009827534941584837,0.8594687968575798,0.9733614240080497 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00307783601857044 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9517,0.78698736,0.10388145,0.15409174,0.6304996,0.45015511,0.50975555,0.14045271,0.97335956 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22376e-05 1.30435e-06 -2.73544e+00] (Cartesian), [-1.86871126e-06 -1.65205349e-06 -4.99996207e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.951671490203292,0.7869936759363219,0.603885245289612,0.8459081490811454,0.630503387783143,0.549844781146724,0.5097593426137279,0.8595471787184243,0.9733633499024661 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.11569254e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.951671490203292,0.7869936759363219,0.603885245289612,0.8459081490811454,0.630503387783143,0.549844781146724,0.5097593426137279,0.8595471787184243,0.9733633499024661 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003076501080912368 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9549,0.78656774,0.60403882,0.15405598,0.13052834,0.45010745,0.0096814322,0.85962568,0.97335248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.95489e+00 1.53099e-06 -2.73523e+00] (Cartesian), [-0.99999417 -0.99999391 -0.49999195] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.954931446705788,0.7865711052800374,0.6040468705304793,0.1540558577933124,0.1305363918142195,0.45010732571932927,0.009689485751820381,0.8596255515058079,0.9733605303851609 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.31714783e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.954931446705788,0.7865711052800374,0.6040468705304793,0.1540558577933124,0.1305363918142195,0.45010732571932927,0.009689485751820381,0.8596255515058079,0.9733605303851609 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030754121708331333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9589,0.78612999,0.10396984,0.15398135,0.63059502,0.45005661,0.50956627,0.14028424,0.97342394 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.95889e+00 6.63240e-07 -2.30446e-05] (Cartesian), [-9.99996453e-01 -9.99996343e-01 -4.21247921e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9589150643906,0.7861218515087016,0.10396563095331324,0.15398129157161952,0.6305908113868706,0.45005655198093575,0.5095620624814667,0.14028418764894762,0.9734197270204774 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9589150643906,0.7861218515087016,0.10396563095331324,0.15398129157161952,0.6305908113868706,0.45005655198093575,0.5095620624814667,0.14028418764894762,0.9734197270204774 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030745790796250635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9637,0.78564556,0.60366406,0.15386368,0.13070251,0.45000264,0.0094046711,0.85981829,0.97357999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.96370e+00 1.83128e-07 -2.73551e+00] (Cartesian), [-0.99999932 -0.99999929 -0.50000423] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.963704814788222,0.7856412497746975,0.6036598310682986,0.1538636613789944,0.13069827910320297,0.4500026221454208,0.009400444627087001,0.8598182703978146,0.9735757636850915 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.53698275e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.963704814788222,0.7856412497746975,0.6036598310682986,0.1538636613789944,0.13069827910320297,0.4500026221454208,0.009400444627087001,0.8598182703978146,0.9735757636850915 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003073747946830098 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9687,0.78513927,0.10335086,0.84625337,0.13080942,0.55005361,0.0092412598,0.140087,0.97374089 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.98268e-06 9.90989e-07 -5.47138e+00] (Cartesian), [-1.37111028e-06 -1.20690477e-06 -9.99988461e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.968679239314684,0.7851477942558395,0.103362403348914,0.8462532899406257,0.1308209584802591,0.5500535230645988,0.009252798572377818,0.14008692276064919,0.9737524238077169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.40192258e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.968679239314684,0.7851477942558395,0.103362403348914,0.8462532899406257,0.1308209584802591,0.5500535230645988,0.009252798572377818,0.14008692276064919,0.9737524238077169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003073643398531064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9769,0.78448881,0.60293505,0.15373295,0.130835,0.44983556,0.0091182999,0.85976491,0.97397688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.97689e+00 1.40921e-06 -2.73663e+00] (Cartesian), [-0.99999448 -0.99999425 -0.49999357] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.97692930474977,0.7844898659010212,0.6029414731762732,0.15373283715475175,0.13084142028597,0.449835444490862,0.00912472513484408,0.8597647905356078,0.9739833003852352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.89010683e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.97692930474977,0.7844898659010212,0.6029414731762732,0.15373283715475175,0.13084142028597,0.449835444490862,0.00912472513484408,0.8597647905356078,0.9739833003852352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003073533181935197 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9853,0.78381745,0.60251334,0.15372033,0.13086162,0.44972349,0.0089924996,0.85961638,0.97421662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.98529e+00 1.38849e-06 -2.73758e+00] (Cartesian), [-0.99999455 -0.99999433 -0.49999272] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.985328840016043,0.7838198987985829,0.6025206255222315,0.15372021910399156,0.13086890483192515,0.44972337739356844,0.008999781889124314,0.8596162633239998,0.9742238985083314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.985328840016043,0.7838198987985829,0.6025206255222315,0.15372021910399156,0.13086890483192515,0.44972337739356844,0.008999781889124314,0.8596162633239998,0.9742238985083314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003073403913476189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9939,0.78313959,0.60208331,0.15370863,0.13088997,0.44960953,0.0088629399,0.85946672,0.97446117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.99388e+00 1.74163e-06 -2.73861e+00] (Cartesian), [-0.99999209 -0.9999918 -0.5000041 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.99393634448356,0.7831319616830981,0.602079213555216,0.15370849044929336,0.13088587060433077,0.4496093904404337,0.008858840054358996,0.8594665750215897,0.9744570716228853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.94440088e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.99393634448356,0.7831319616830981,0.602079213555216,0.15370849044929336,0.13088587060433077,0.4496093904404337,0.008858840054358996,0.8594665750215897,0.9744570716228853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030731626095642037 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0031,0.78239637,0.10162894,0.15369677,0.63092467,0.44948939,0.50872348,0.14068852,0.97471739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.00308e+00 1.73806e-06 -2.19543e-05] (Cartesian), [-9.99992055e-01 -9.99991769e-01 -4.00687528e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.003136641242976,0.7823861785935037,0.1016249368447526,0.15369662952599852,0.6309206652182238,0.4494892420373211,0.5087194736154539,0.14068837766038125,0.9747133787710793 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.70080579e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.003136641242976,0.7823861785935037,0.1016249368447526,0.15369662952599852,0.6309206652182238,0.4494892420373211,0.5087194736154539,0.14068837766038125,0.9747133787710793 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003072599470704733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0138,0.78148792,0.6011157,0.15368252,0.13097619,0.44935349,0.0085602154,0.85914132,0.97500021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.37460e-06 6.99917e-07 -5.48119e+00] (Cartesian), [-9.66482010e-07 -8.51252572e-07 -9.99992907e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.013785250533341,0.7814936844898083,0.10112278808195985,0.8463174235548534,0.1309832874359531,0.5506464497563562,0.008567308253176087,0.1408586201734277,0.975007303997045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.28610841e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.013785250533341,0.7814936844898083,0.10112278808195985,0.8463174235548534,0.1309832874359531,0.5506464497563562,0.008567308253176087,0.1408586201734277,0.975007303997045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003070886800866912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0292,0.780103,0.60041199,0.15365761,0.1310858,0.44916453,0.0083183855,0.85892129,0.97536701 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.02920e+00 5.11317e-07 -2.74173e+00] (Cartesian), [-0.99999841 -0.99999833 -0.49999247] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.029211476528204,0.780107783324173,0.6004195193557953,0.15365756619680704,0.13109332852937228,0.44916449272593156,0.008325915582459098,0.8589212431964631,0.9753745359746886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.58062954e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.029211476528204,0.780107783324173,0.6004195193557953,0.15365756619680704,0.13109332852937228,0.44916449272593156,0.008325915582459098,0.8589212431964631,0.9753745359746886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030310817227723495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1688,0.76499554,0.59685362,0.84630668,0.6330392,0.55285039,0.50552919,0.1417474,0.47738892 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.02588e-05 2.17051e-06 -2.74207e+00] (Cartesian), [-3.00079316e-06 -2.65118018e-06 -5.00007006e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1687528588971805,0.7649954279754522,0.5968466174792217,0.846306503458635,0.6330321903458367,0.5528502153371889,0.5055221868674804,0.1417472292464315,0.4773819176573184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1687528588971805,0.7649954279754522,0.5968466174792217,0.846306503458635,0.6330321903458367,0.5528502153371889,0.5055221868674804,0.1417472292464315,0.4773819176573184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030329350677834464 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1699,0.76510133,0.59675994,0.84627255,0.6329662,0.5528865,0.50552221,0.14180459,0.47750013 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.06725e-05 2.26722e-06 -2.74287e+00] (Cartesian), [-3.06582055e-06 -2.70068608e-06 -5.00006895e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.169852155584021,0.7651014603531803,0.5967530500616651,0.8462723707382696,0.6329593036262979,0.552886319017927,0.5055153122508,0.1418044051766016,0.47749323753379347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.69829777e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.169852155584021,0.7651014603531803,0.5967530500616651,0.8462723707382696,0.6329593036262979,0.552886319017927,0.5055153122508,0.1418044051766016,0.47749323753379347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00303483228926176 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1709,0.76521776,0.096663771,0.15376171,0.63289177,0.44707827,0.50551644,0.14186207,0.97761239 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17090e+00 -3.04788e-08 -6.57900e-06] (Cartesian), [-9.99999907e-01 -9.99999912e-01 -1.19895311e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.170900645792419,0.7652158962228955,0.09666257175658766,0.15376170757916374,0.6328905699206699,0.4470782704241413,0.5055152388240367,0.14186207083715716,0.9776111902967335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.24974872e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.170900645792419,0.7652158962228955,0.09666257175658766,0.15376170757916374,0.6328905699206699,0.4470782704241413,0.5055152388240367,0.14186207083715716,0.9776111902967335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003036772793081378 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1719,0.76533415,0.59656495,0.15379607,0.13281601,0.44704381,0.0055116586,0.85808025,0.97772587 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17190e+00 1.21336e-07 -2.74443e+00] (Cartesian), [-0.99999947 -0.99999946 -0.49999343] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.171903838614365,0.7653382225476086,0.5965715181485347,0.15379605560338336,0.13282258246054113,0.44704380274270933,0.005518229683409315,0.8580802429493576,0.9777324381203876 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.171903838614365,0.7653382225476086,0.5965715181485347,0.15379605560338336,0.13282258246054113,0.44704380274270933,0.005518229683409315,0.8580802429493576,0.9777324381203876 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003038755788151036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1729,0.76546446,0.59646342,0.15383054,0.13273899,0.44701004,0.0055077317,0.8580224,0.97784066 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.45316e-05 1.60136e-06 -1.97846e-07] (Cartesian), [-2.15480740e-06 -1.89701768e-06 -3.60335875e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.172866405974933,0.7654679815231065,0.09646338007751742,0.8461693339429849,0.13273895041660588,0.5529898286283617,0.005507695659405343,0.1419774734499911,0.9778406265901896 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.32077912e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.172866405974933,0.7654679815231065,0.09646338007751742,0.8461693339429849,0.13273895041660588,0.5529898286283617,0.005507695659405343,0.1419774734499911,0.9778406265901896 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030407813391113807 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1738,0.7656054,0.596359,0.1538651,0.13266078,0.44697689,0.0055044678,0.85796447,0.97795694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39436e-06 3.62160e-07 -5.04907e-06] (Cartesian), [-5.02308002e-07 -4.44014377e-07 -9.19301403e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.173792094071669,0.765604862250528,0.09635808163915494,0.8461348703188765,0.13265985833265614,0.553023084101671,0.005503548490388921,0.14203549821845926,0.9779560210965608 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.78276375e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.173792094071669,0.765604862250528,0.09635808163915494,0.8461348703188765,0.13265985833265614,0.553023084101671,0.005503548490388921,0.14203549821845926,0.9779560210965608 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003042848103128272 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1747,0.7657463,0.096251832,0.1538998,0.63258138,0.44694427,0.50550186,0.14209363,0.97807467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.58266e-06 6.78186e-07 -2.74700e+00] (Cartesian), [-9.72058189e-07 -8.62910291e-07 -4.99999672e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.17468454856227,0.7657484540948348,0.5962521602541617,0.8461001419605949,0.6325817047957836,0.5530556733841825,0.5055021918391152,0.8579063189466455,0.9780749953603431 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.60752725e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.17468454856227,0.7657484540948348,0.5962521602541617,0.8461001419605949,0.6325817047957836,0.5530556733841825,0.5055021918391152,0.8579063189466455,0.9780749953603431 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003044956424976364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1755,0.76589785,0.096141784,0.15393464,0.63250083,0.44691214,0.5054998,0.14215184,0.97819397 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17548e+00 2.17362e-06 -5.49568e+00] (Cartesian), [-0.9999909 -0.99999055 -0.99998894] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.175546547907335,0.7658985597296816,0.09615284066658702,0.15393446506233674,0.6325118824695244,0.4469119679811958,0.5055108524345155,0.14215166946158153,0.978205027623086 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.60735373e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.175546547907335,0.7658985597296816,0.09615284066658702,0.15393446506233674,0.6325118824695244,0.4469119679811958,0.5055108524345155,0.14215166946158153,0.978205027623086 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030471061590750695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1764,0.76605262,0.59602881,0.84603039,0.63241915,0.55311955,0.50549818,0.14221017,0.47831492 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.26095e-06 8.49304e-07 -2.74875e+00] (Cartesian), [-1.21945816e-06 -1.08280267e-06 -4.99999821e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1763806002481205,0.7660549616446046,0.596028991261663,0.8460303170526546,0.6324193269588654,0.553119481557986,0.5054983631963588,0.142210099754566,0.47831509476253986 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.50533811e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1763806002481205,0.7660549616446046,0.596028991261663,0.8460303170526546,0.6324193269588654,0.553119481557986,0.5054983631963588,0.142210099754566,0.47831509476253986 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003049297654499275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1772,0.76621802,0.095912847,0.15400473,0.63233636,0.44684915,0.50549696,0.14226859,0.97843759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.68562e-06 4.59019e-07 -2.74966e+00] (Cartesian), [-6.89773506e-07 -6.15924330e-07 -5.00002923e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1771888840725016,0.7662175184150769,0.5959099242325907,0.8459952281791427,0.6323334334819357,0.5531508154439777,0.505494035781856,0.857731375871587,0.9784346669135018 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.47741862e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1771888840725016,0.7662175184150769,0.5959099242325907,0.8459952281791427,0.6323334334819357,0.5531508154439777,0.505494035781856,0.857731375871587,0.9784346669135018 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030515311606466792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.178,0.76638339,0.59579383,0.15404001,0.13225246,0.4468182,0.0054960544,0.85767291,0.97856206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15847e-05 1.29691e-06 -4.98761e-07] (Cartesian), [-1.71823867e-06 -1.50960838e-06 -9.06657019e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.177973318919487,0.7663860998035353,0.09579374097458793,0.845959889564581,0.13225236850940725,0.5531817002459429,0.005495963721459329,0.14232698848593175,0.9785619713625966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.76649606e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.177973318919487,0.7663860998035353,0.09579374097458793,0.845959889564581,0.13225236850940725,0.5531817002459429,0.005495963721459329,0.14232698848593175,0.9785619713625966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030538071679669606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1787,0.7665594,0.5956717,0.15407543,0.13216746,0.44678756,0.0054954145,0.85761432,0.97868841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17868e+00 1.71985e-06 -2.75143e+00] (Cartesian), [-0.99999239 -0.99999212 -0.49999309] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.178735598120266,0.7665606179552056,0.5956786037814408,0.1540752959245384,0.1321743651939684,0.44678741870852795,0.00550231957089653,0.8576141843502405,0.9786953169864099 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 4.4496867e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.178735598120266,0.7665606179552056,0.5956786037814408,0.1540752959245384,0.1321743651939684,0.44678741870852795,0.00550231957089653,0.8576141843502405,0.9786953169864099 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030561263404053555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1795,0.76673863,0.095546372,0.15411103,0.63208136,0.4467572,0.50549498,0.14244433,0.97881672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.91567e-06 1.12255e-06 -2.75240e+00] (Cartesian), [-1.47138492e-06 -1.29084126e-06 -5.00000030e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1794772246879095,0.7667410176931491,0.5955463420928533,0.8458888841724045,0.6320813259896956,0.5532427106655298,0.5054949553151449,0.8575555753828877,0.978816692027731 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.85184105e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1794772246879095,0.7667410176931491,0.5955463420928533,0.8458888841724045,0.6320813259896956,0.5532427106655298,0.5054949553151449,0.8575555753828877,0.978816692027731 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003058489265437032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1802,0.7669285,0.59541778,0.15414678,0.13199414,0.44672709,0.0054947176,0.85749694,0.97894706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10541e-07 -2.88657e-08 -4.80039e-06] (Cartesian), [-1.30742022e-08 -1.77163070e-08 -8.71737723e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.180199541321885,0.7669272495630548,0.09541691207135683,0.8458532182705695,0.13199327125739457,0.553272910687323,0.005493845905737649,0.14250305960924137,0.9789461924913332 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.180199541321885,0.7669272495630548,0.09541691207135683,0.8458532182705695,0.13199327125739457,0.553272910687323,0.005493845905737649,0.14250305960924137,0.9789461924913332 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030608969243365665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1809,0.76711833,0.59528584,0.15418272,0.13190581,0.44669721,0.0054945645,0.85743816,0.97907953 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.18090e+00 1.36297e-07 -2.75429e+00] (Cartesian), [-0.99999949 -0.99999947 -0.49999728] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.180903749124999,0.767119314287894,0.5952885619552064,0.154182705855713,0.131908528574459,0.44669719466725605,0.0054972838456550654,0.8574381484002298,0.9790822509953654 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.41855971e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.180903749124999,0.767119314287894,0.5952885619552064,0.154182705855713,0.131908528574459,0.44669719466725605,0.0054972838456550654,0.8574381484002298,0.9790822509953654 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030633500755828276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1816,0.76732205,0.095150476,0.15421883,0.63181634,0.44666752,0.50549449,0.14262068,0.9792142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94088e-06 4.43060e-07 -2.75532e+00] (Cartesian), [-5.84366452e-07 -5.13128529e-07 -5.00007418e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.181590932928018,0.7673172004663404,0.5951430584573365,0.8457811357732211,0.6318089265611819,0.5533324483850991,0.5054870679554622,0.8573792833364557,0.9792067800691295 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.10853182e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.181590932928018,0.7673172004663404,0.5951430584573365,0.8457811357732211,0.6318089265611819,0.5533324483850991,0.5054870679554622,0.8573792833364557,0.9792067800691295 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030645056147555884 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.188,0.76694491,0.59479754,0.15425498,0.13178948,0.44657965,0.0054075717,0.85725305,0.97944562 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.18799e+00 5.26953e-07 -2.75638e+00] (Cartesian), [-0.99999691 -0.99999683 -0.49999354] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1880125151734084,0.7669479220418897,0.5948040017935674,0.15425493276785318,0.13179594122282068,0.44657961010284475,0.00541403502404858,0.8572530052217072,0.9794520869467949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 1.0882404e-16 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1880125151734084,0.7669479220418897,0.5948040017935674,0.15425493276785318,0.13179594122282068,0.44657961010284475,0.00541403502404858,0.8572530052217072,0.9794520869467949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00306381385720987 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2026,0.76576514,0.094146212,0.15429644,0.63184978,0.44640929,0.50519936,0.14296884,0.97981064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13943e-05 2.36035e-06 -2.75773e+00] (Cartesian), [-3.15958195e-06 -2.78117469e-06 -4.99992306e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.202550554036551,0.7657766273326412,0.5941539058074112,0.845703373625854,0.6318574747605374,0.5535905235698667,0.5052070514609965,0.8570309666304399,0.9798183374537428 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -5.2922347e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.202550554036551,0.7657766273326412,0.5941539058074112,0.845703373625854,0.6318574747605374,0.5535905235698667,0.5052070514609965,0.8570309666304399,0.9798183374537428 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030630373907222755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2177,0.76455103,0.093481248,0.84565317,0.13191259,0.55376739,0.004984766,0.14319888,0.98018408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.49612e-06 1.00567e-06 -5.51830e+00] (Cartesian), [-1.39611992e-06 -1.23523055e-06 -9.99998256e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.217677845034424,0.764554714363855,0.09348299149645367,0.8456530865903659,0.1319143330885011,0.5537673142470672,0.004986509844874032,0.14319880008207297,0.9801858255846079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.217677845034424,0.764554714363855,0.09348299149645367,0.8456530865903659,0.1319143330885011,0.5537673142470672,0.004986509844874032,0.14319880008207297,0.9801858255846079 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003062159221162359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2335,0.76326813,0.59280243,0.15440821,0.13197793,0.44604872,0.004763739,0.85656115,0.98056605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60568e-05 1.77753e-06 -5.52109e+00] (Cartesian), [-2.36167070e-06 -2.07791797e-06 -9.99993421e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.233462920047288,0.7632756789217425,0.0928090067702938,0.8455916505475786,0.13198450368007286,0.5539511356024898,0.004770317619541942,0.14343871221813165,0.9805726245644957 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.85745002e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.233462920047288,0.7632756789217425,0.0928090067702938,0.8455916505475786,0.13198450368007286,0.5539511356024898,0.004770317619541942,0.14343871221813165,0.9805726245644957 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003061157844971703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.25,0.76193103,0.092109748,0.15448336,0.63204572,0.44585652,0.50453637,0.14369115,0.98095651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.39952e-06 5.13575e-07 -2.76200e+00] (Cartesian), [-6.47729539e-07 -5.65932829e-07 -5.00000423e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.249989971492502,0.7619314441746128,0.5921093248112719,0.8455166023181517,0.6320452979292175,0.5541434392210294,0.50453594978638,0.8563088067955142,0.9809560875815573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -7.5967168e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.249989971492502,0.7619314441746128,0.5921093248112719,0.8455166023181517,0.6320452979292175,0.5541434392210294,0.50453594978638,0.8563088067955142,0.9809560875815573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030600043011156275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2674,0.76050582,0.091403587,0.84542372,0.13211578,0.55434549,0.0043030005,0.14395912,0.98135521 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39299e-05 1.48766e-06 -5.52689e+00] (Cartesian), [-2.03495981e-06 -1.79858786e-06 -9.99995294e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.267367562252221,0.7605114181945452,0.09140829301346542,0.845423598199929,0.13212048247497976,0.5543453685149589,0.0043077068386572215,0.1439589989460943,0.981359920143321 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.267367562252221,0.7605114181945452,0.09140829301346542,0.845423598199929,0.13212048247497976,0.5543453685149589,0.0043077068386572215,0.1439589989460943,0.981359920143321 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030586577712401336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2857,0.75900737,0.59068509,0.84530711,0.63218763,0.55455935,0.50406443,0.14424763,0.48176143 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.28568e+00 1.93814e-06 -7.29608e-06] (Cartesian), [-9.99991792e-01 -9.99991485e-01 -1.31939071e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.285740920341327,0.7590011628767691,0.09068376663653499,0.15469273640836956,0.6321863141229784,0.4454404921726531,0.504063106888264,0.8557522129218251,0.48176011161157395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.32487057e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.285740920341327,0.7590011628767691,0.09068376663653499,0.15469273640836956,0.6321863141229784,0.4454404921726531,0.504063106888264,0.8557522129218251,0.48176011161157395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00305705884104482 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3053,0.75738163,0.58995661,0.1548424,0.1322604,0.44521196,0.0038222246,0.85543589,0.98217369 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.30529e+00 7.03176e-07 -2.76645e+00] (Cartesian), [-0.99999674 -0.99999663 -0.50000007] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.30531419068501,0.7573800444530979,0.5899565382809042,0.15484234673387984,0.1322603274127423,0.4452119038053224,0.0038221510622866717,0.8554358330326298,0.9821736165147972 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.35053565e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.30531419068501,0.7573800444530979,0.5899565382809042,0.15484234673387984,0.1322603274127423,0.4452119038053224,0.0038221510622866717,0.8554358330326298,0.9821736165147972 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003055112250808165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3264,0.75560985,0.089223178,0.1550404,0.63233221,0.4449637,0.50357967,0.14492103,0.98258891 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.32640e+00 -1.38476e-07 -2.76793e+00] (Cartesian), [-0.99999962 -0.99999965 -0.49999237] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.326402678053271,0.7556156508356018,0.589230812277659,0.844959608151513,0.6323398418770969,0.5550363073292197,0.5035873065156524,0.8550789814970123,0.982596548508748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.07278146e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.326402678053271,0.7556156508356018,0.589230812277659,0.844959608151513,0.6323398418770969,0.5550363073292197,0.5035873065156524,0.8550789814970123,0.982596548508748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030526461071385303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3496,0.75364646,0.088495424,0.15531622,0.63239912,0.44468738,0.50334367,0.1453417,0.98300059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79672e-05 1.94908e-06 -2.76950e+00] (Cartesian), [-2.59777541e-06 -2.29155242e-06 -5.00000256e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.349558310567439,0.753650345592273,0.5884951680359849,0.8446836231126401,0.6323988596577643,0.5553124676087544,0.503343416209378,0.8546581505592479,0.9830003332581461 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.39349706e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.349558310567439,0.753650345592273,0.5884951680359849,0.8446836231126401,0.6323988596577643,0.5553124676087544,0.503343416209378,0.8546581505592479,0.9830003332581461 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003049275786110152 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.376,0.75135575,0.087799463,0.15573695,0.63245149,0.44436415,0.50313118,0.14587951,0.9833927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.40233e-06 5.64027e-07 -2.77100e+00] (Cartesian), [-7.76570087e-07 -6.88272446e-07 -5.00000356e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3759873559825415,0.7513565017480488,0.5877991076784568,0.8442630022275406,0.6324511354119999,0.5556358070036639,0.5031308216908672,0.8541204451140274,0.9833923405993275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.14854166e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3759873559825415,0.7513565017480488,0.5877991076784568,0.8442630022275406,0.6324511354119999,0.5556358070036639,0.5031308216908672,0.8541204451140274,0.9833923405993275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003043578960585288 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.4101,0.74826251,0.087231786,0.15654793,0.63245391,0.44392552,0.50300532,0.14673212,0.98370536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.52958e-06 1.50033e-07 -2.77235e+00] (Cartesian), [-2.18108040e-07 -1.94728696e-07 -4.99999196e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.41009637223001,0.7482640760851632,0.5872325897427009,0.8434520561579136,0.6324547122431345,0.5560744636091279,0.5030061251527604,0.8532678696432298,0.983706165426852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 3.4921584e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.41009637223001,0.7482640760851632,0.5872325897427009,0.8434520561579136,0.6324547122431345,0.5560744636091279,0.5030061251527604,0.8532678696432298,0.983706165426852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030251186522364504 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.4826,0.74094566,0.086461652,0.1584347,0.6329011,0.44258464,0.50235089,0.14778872,0.98416931 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.67575e-06 1.02797e-06 -2.77208e+00] (Cartesian), [-1.23877705e-06 -1.08014227e-06 -4.99993647e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.482580299263219,0.7409516809194671,0.5864680052524955,0.841565223073894,0.6329074507427068,0.5574152763916728,0.5023572472441191,0.8522111979478353,0.9841756646782667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.41406049e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.482580299263219,0.7409516809194671,0.5864680052524955,0.841565223073894,0.6329074507427068,0.5574152763916728,0.5023572472441191,0.8522111979478353,0.9841756646782667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0030072074629070482 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.5913,0.73182459,0.086349243,0.1619191,0.63167734,0.44166661,0.50377598,0.15294099,0.98400546 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.59128e+00 -2.68341e-06 -2.77774e+00] (Cartesian), [-0.99999201 -0.99999241 -0.49999582] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.5913391327008535,0.7318243051634977,0.5863534271315158,0.838081107973557,0.6316815197078693,0.5583335923419859,0.5037801589410495,0.8470592147763258,0.9840096443323936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.5913391327008535,0.7318243051634977,0.5863534271315158,0.838081107973557,0.6316815197078693,0.5583335923419859,0.5037801589410495,0.8470592147763258,0.9840096443323936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0029446112941077904 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.857,0.70052183,0.088773127,0.17790265,0.63586763,0.4364301,0.49748994,0.15068914,0.98529324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.85698e+00 -1.47620e-06 -2.75202e+00] (Cartesian), [-0.99999229 -0.9999925 -0.50000794] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.857039752230012,0.7005122474841079,0.588765185173231,0.8220974568106701,0.635859691560587,0.563570012661004,0.4974819955499734,0.8493109644540034,0.9852852973598805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.85849263e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.857039752230012,0.7005122474841079,0.588765185173231,0.8220974568106701,0.635859691560587,0.563570012661004,0.4974819955499734,0.8493109644540034,0.9852852973598805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024939955758827405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.926,0.47343341,0.35089732,0.76622594,0.70776165,0.55955682,0.49220575,0.15512055,0.49797534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.81440e-05 2.28237e-06 -4.69930e+00] (Cartesian), [-1.96068970e-06 -1.69517846e-06 -9.99999115e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.925959680074754,0.47343574948769235,0.850898210268904,0.23377392946266462,0.7077625393943248,0.44044305201705575,0.4922066361654034,0.8448793179743104,0.4979762249847004 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.42313886e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.925959680074754,0.47343574948769235,0.850898210268904,0.23377392946266462,0.7077625393943248,0.44044305201705575,0.4922066361654034,0.8448793179743104,0.4979762249847004 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024936522146784823 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9301,0.47321779,0.85096243,0.23380138,0.70781688,0.44056975,0.49196557,0.15508525,0.99813859 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46512e-06 4.19155e-07 -4.69909e+00] (Cartesian), [-3.73321732e-07 -3.24581147e-07 -9.99993169e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.930092299742816,0.47322038462858373,0.8509692597192671,0.23380135655011502,0.7078237063137547,0.44056972158516605,0.4919724053421448,0.1550852241970877,0.9981454230017477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.63045453e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.930092299742816,0.47322038462858373,0.8509692597192671,0.23380135655011502,0.7078237063137547,0.44056972158516605,0.4919724053421448,0.1550852241970877,0.9981454230017477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00249331603388963 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9342,0.47300236,0.85102949,0.23382855,0.7078722,0.44069722,0.49172269,0.15504962,0.99830379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.93418e+00 2.41108e-06 -2.34943e+00] (Cartesian), [-0.9999942 -0.99999392 -0.49999065] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.934239055775558,0.47300531258791645,0.35103884210880576,0.7661713063094352,0.707881549195722,0.5593026410973769,0.49173204120823044,0.8449502352162518,0.9983131411219048 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.17589281e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.934239055775558,0.47300531258791645,0.35103884210880576,0.7661713063094352,0.707881549195722,0.5593026410973769,0.49173204120823044,0.8449502352162518,0.9983131411219048 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002492986958821132 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9384,0.4727924,0.85109855,0.23385559,0.70792764,0.44082563,0.49147703,0.15501367,0.998471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.93840e+00 7.61743e-08 -8.09646e-06] (Cartesian), [-9.99999933e-01 -9.99999925e-01 -1.72309779e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.938400705903126,0.4727905042384673,0.8510968244371013,0.23385558215984725,0.7079259186627125,0.4408256259655971,0.4914753093564781,0.15501366680843667,0.9984692729823001 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.83895395e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.938400705903126,0.4727905042384673,0.8510968244371013,0.23385558215984725,0.7079259186627125,0.4408256259655971,0.4914753093564781,0.15501366680843667,0.9984692729823001 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002492664835097844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9426,0.47257257,0.8511696,0.23388249,0.70798324,0.44095502,0.49122853,0.15497739,0.99864021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.70347e-06 1.34863e-06 -4.69859e+00] (Cartesian), [-1.05426394e-06 -8.97638189e-07 -9.99993067e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.942578436723707,0.47257586188820117,0.8511765293580207,0.23388240927238443,0.70799017532189,0.44095493991784385,0.49123546681174646,0.15497730963223066,0.998647143209568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.09765288e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.942578436723707,0.47257586188820117,0.8511765293580207,0.23388240927238443,0.70799017532189,0.44095493991784385,0.49123546681174646,0.15497730963223066,0.998647143209568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024923495350891427 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9468,0.47236297,0.35124267,0.76609074,0.70803903,0.55891458,0.49097712,0.15494077,0.49881148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20377e-05 1.39979e-06 -1.26590e-05] (Cartesian), [-1.29146094e-06 -1.12896219e-06 -2.69428076e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.946773249480223,0.47236132461130653,0.851239971016954,0.23390918372304004,0.708036335788975,0.44108533653964727,0.4909744272839853,0.8450591506858195,0.49880878512533644 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.01390712e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.946773249480223,0.47236132461130653,0.851239971016954,0.23390918372304004,0.708036335788975,0.44108533653964727,0.4909744272839853,0.8450591506858195,0.49880878512533644 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024920411063692033 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.951,0.4721435,0.35131777,0.23393592,0.20809502,0.44121684,0.99072278,0.84509618,0.99898479 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.42183e-06 8.76952e-07 -2.34914e+00] (Cartesian), [-6.96226350e-07 -5.94465884e-07 -4.99995043e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.950985729255272,0.47214685139848867,0.35132273117402724,0.23393586801341848,0.20809997712123574,0.4412167920366976,0.9907277384705508,0.845096128056905,0.9989897505715479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.18033706e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.950985729255272,0.47214685139848867,0.35132273117402724,0.23393586801341848,0.20809997712123574,0.4412167920366976,0.9907277384705508,0.845096128056905,0.9989897505715479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024917393220708346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9552,0.47193427,0.85139494,0.23396246,0.70815127,0.44134935,0.49046539,0.15486653,0.99916022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.95519e+00 1.05974e-06 -2.34910e+00] (Cartesian), [-0.9999973 -0.99999718 -0.50000117] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.955217445322774,0.47193233383529437,0.35139377177115394,0.766037477568458,0.7081500980112936,0.5586505866880893,0.49046421598939394,0.8451334063566796,0.9991590469991105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.97616925e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.955217445322774,0.47193233383529437,0.35139377177115394,0.766037477568458,0.7081500980112936,0.5586505866880893,0.49046421598939394,0.8451334063566796,0.9991590469991105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00249144412505154 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9595,0.47172047,0.85147419,0.2339889,0.70820779,0.44148297,0.49020488,0.1548289,0.99933778 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38835e-05 1.94732e-06 -1.82698e-05] (Cartesian), [-1.50688611e-06 -1.28111389e-06 -3.88879815e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.959469147755797,0.47171773137483203,0.8514703037398101,0.23398878331587714,0.7082039043918362,0.44148285679919874,0.4902009932862399,0.15482878865982966,0.9993338912213288 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.55484329e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.959469147755797,0.47171773137483203,0.8514703037398101,0.23398878331587714,0.7082039043918362,0.44148285679919874,0.4902009932862399,0.15482878865982966,0.9993338912213288 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002491155428978739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9637,0.47150155,0.85155554,0.23401523,0.70826464,0.44161774,0.48994118,0.15479093,0.99951751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96368e+00 2.47077e-06 -2.34894e+00] (Cartesian), [-0.99999391 -0.99999362 -0.49999427] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.96374211380962,0.47150295004898746,0.3515612701633457,0.7659846271324183,0.708270370075363,0.5583821171718539,0.4899469107069172,0.8452089304336217,0.9995232351082408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.21446824e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.96374211380962,0.47150295004898746,0.3515612701633457,0.7659846271324183,0.708270370075363,0.5583821171718539,0.4899469107069172,0.8452089304336217,0.9995232351082408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002490873163921696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.968,0.47128812,0.35163903,0.23404147,0.20832185,0.4417537,0.98967422,0.8452474,0.99969944 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96798e+00 2.11675e-06 -4.69779e+00] (Cartesian), [-0.99999437 -0.99999412 -0.99999454] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.96803734181333,0.47128792627179067,0.8516444851379101,0.7659584098585984,0.2083273101321823,0.5582461811408868,0.9896796840332831,0.1547524815986851,0.9997048953316026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.39644017e-18 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.96803734181333,0.47128792627179067,0.8516444851379101,0.7659584098585984,0.2083273101321823,0.5582461811408868,0.9896796840332831,0.1547524815986851,0.9997048953316026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024905972379507275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9724,0.47107015,0.35172466,0.76593238,0.70837945,0.55810912,0.48940391,0.15471393,0.4998836 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97672e-05 2.71788e-06 -4.69770e+00] (Cartesian), [-2.13955144e-06 -1.82484772e-06 -9.99999257e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.972356072841864,0.47107257856667667,0.851725407013372,0.23406745900419734,0.708380196343406,0.4418907256842442,0.4894046546871109,0.8452859121732321,0.4998843422216077 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 3.9406035e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.972356072841864,0.47107257856667667,0.851725407013372,0.23406745900419734,0.708380196343406,0.4418907256842442,0.4894046546871109,0.8452859121732321,0.4998843422216077 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002490327593098798 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9767,0.4708571,0.35181248,0.23409368,0.2084375,0.44202934,0.98913016,0.8453251,7.00283e-05 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.18087e-07 3.17771e-08 -2.34880e+00] (Cartesian), [-2.36985705e-08 -2.00206975e-08 -5.00000319e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.976699515360728,0.4708568198704833,0.3518121623231747,0.2340936780696454,0.20843718357373087,0.44202933973270436,0.9891298434044384,0.8453250948052338,6.970969044450825e-05 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.92162007e-19 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.976699515360728,0.4708568198704833,0.3518121623231747,0.2340936780696454,0.20843718357373087,0.44202933973270436,0.9891298434044384,0.8453250948052338,6.970969044450825e-05 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024900641640727772 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9811,0.47063951,0.35190251,0.76588034,0.70849603,0.55783089,0.48885289,0.15463552,0.50025877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40521e-05 1.68313e-06 -1.72350e-06] (Cartesian), [-1.50523515e-06 -1.31051541e-06 -3.66897594e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.981068773118968,0.47064058540085363,0.8519021450313182,0.23411956733385292,0.7084956615708777,0.4421690144956895,0.4888525204166423,0.8453643841476801,0.5002583994832372 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.81122738e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.981068773118968,0.47064058540085363,0.8519021450313182,0.23411956733385292,0.7084956615708777,0.4421690144956895,0.4888525204166423,0.8453643841476801,0.5002583994832372 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489806890909666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9855,0.47042211,0.85199478,0.23414557,0.70855509,0.44231024,0.48857199,0.15459577,0.00044984704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56204e-05 1.89832e-06 -4.69740e+00] (Cartesian), [-1.67407277e-06 -1.45455460e-06 -9.99999951e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.98546528807674,0.4704237703422162,0.8519948289150956,0.23414546471062414,0.7085551415437421,0.44231013432711025,0.48857203522227555,0.15459566294948454,0.0004498958811112175 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.98546528807674,0.4704237703422162,0.8519948289150956,0.23414546471062414,0.7085551415437421,0.44231013432711025,0.48857203522227555,0.15459566294948454,0.0004498958811112175 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489555724474991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9899,0.47020491,0.35208932,0.23417141,0.20861474,0.44245278,0.98828736,0.84544434,0.0006433118 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.37441e-06 4.26983e-07 -2.34865e+00] (Cartesian), [-4.62560511e-07 -4.13206866e-07 -4.99999008e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.989890279092002,0.47020629742992476,0.3520903116737717,0.23417138961038622,0.20861572938891015,0.44245275743029505,0.9882883558252669,0.845444312981512,0.0006443038434769122 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.17656315e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.989890279092002,0.47020629742992476,0.3520903116737717,0.23417138961038622,0.20861572938891015,0.44245275743029505,0.9882883558252669,0.845444312981512,0.0006443038434769122 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489310619065342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9943,0.46998789,0.35218617,0.23419719,0.20867501,0.44259677,0.98799892,0.84548482,0.00083920379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.99428e+00 2.63230e-06 -4.69719e+00] (Cartesian), [-0.99999364 -0.99999334 -0.99999296] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.994345080002491,0.46998807992916974,0.8521932025963228,0.7658026590312748,0.20868204820797098,0.557403073839916,0.9880059529135576,0.15451503125445454,0.0008462407778799808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.28898731e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.994345080002491,0.46998807992916974,0.8521932025963228,0.7658026590312748,0.20868204820797098,0.557403073839916,0.9880059529135576,0.15451503125445454,0.0008462407778799808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024890715357315106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.9988,0.46976637,0.35228535,0.7657771,0.70873598,0.55725773,0.48770653,0.15447433,0.50103756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.99879e+00 1.89406e-06 -2.34853e+00] (Cartesian), [-0.99999599 -0.99999577 -0.49999138] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.998831230431051,0.46976900710340996,0.3522939698811105,0.7657769893965085,0.7087446054969211,0.5572576161039337,0.48771515400929344,0.15447422319655627,0.5010461844135825 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.00544074e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=9.998831230431051,0.46976900710340996,0.3522939698811105,0.7657769893965085,0.7087446054969211,0.5572576161039337,0.48771515400929344,0.15447422319655627,0.5010461844135825 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024888384472379517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0034,0.46955035,0.3523869,0.76575144,0.70879769,0.55711067,0.48741009,0.1544331,0.50123843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.24625e-05 3.08944e-06 -1.61292e-05] (Cartesian), [-2.42380691e-06 -2.06718857e-06 -3.43389050e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.00335008340319,0.46954899634186437,0.8523834700283461,0.23424837798614703,0.7087942594677621,0.44288915476623075,0.4874066601028162,0.8455667167066893,0.5012349969247967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.19682733e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.00335008340319,0.46954899634186437,0.8523834700283461,0.23424837798614703,0.7087942594677621,0.44288915476623075,0.4874066601028162,0.8455667167066893,0.5012349969247967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002488611340403928 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0079,0.46932923,0.85249087,0.23427416,0.70886022,0.443038,0.48710949,0.1543915,0.0014418527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00079e+01 3.39630e-08 -2.34850e+00] (Cartesian), [-0.99999969 -0.99999968 -0.50000122] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.00790316475214,0.4693279385737682,0.3524896514892937,0.7657258424801805,0.7088589995828163,0.5569619938142758,0.4871082755869107,0.8456084995552435,0.0014406350926465805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.02784994e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.00790316475214,0.4693279385737682,0.3524896514892937,0.7657258424801805,0.7088589995828163,0.5569619938142758,0.4871082755869107,0.8456084995552435,0.0014406350926465805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024883901821782326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0125,0.46910362,0.85259728,0.2342997,0.70892362,0.44318835,0.4868046,0.15434951,0.0016478784 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53480e-06 3.48585e-07 -4.69689e+00] (Cartesian), [-3.73139433e-07 -3.32938524e-07 -9.99994173e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.012492144887634,0.46910572321687616,0.8526031103340328,0.2342996833038677,0.7089294451186767,0.4431883287403892,0.4868104220749765,0.1543494874414265,0.001653705425776808 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -1.4336135e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.012492144887634,0.46910572321687616,0.8526031103340328,0.2342996833038677,0.7089294451186767,0.4431883287403892,0.4868104220749765,0.1543494874414265,0.001653705425776808 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002488174991086631 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0171,0.46887822,0.3527062,0.2343252,0.20898797,0.44334043,0.98649526,0.84569287,0.0018565535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00171e+01 1.18464e-06 -4.69678e+00] (Cartesian), [-0.9999982 -0.99999806 -0.99998531] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.017118706131184,0.46888223287313086,0.8527208843931393,0.7656747296320624,0.2090026578586266,0.5566595036405236,0.9865099512749886,0.15430706050835521,0.0018712411922945371 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.36563838e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.017118706131184,0.46888223287313086,0.8527208843931393,0.7656747296320624,0.2090026578586266,0.5566595036405236,0.9865099512749886,0.15430706050835521,0.0018712411922945371 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024879657416635548 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0218,0.46865832,0.35281764,0.23435065,0.20905334,0.4434943,0.98618137,0.84573564,0.0020679252 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.01138e-06 8.03620e-07 -2.34841e+00] (Cartesian), [-7.45910101e-07 -6.53317763e-07 -5.00003932e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.021784419161644,0.46865736354921234,0.35281370458443817,0.23435060725812198,0.2090494086794097,0.4434942527347713,0.9861774425909118,0.8457355948735774,0.002063993144374887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.44263689e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.021784419161644,0.46865736354921234,0.35281370458443817,0.23435060725812198,0.2090494086794097,0.4434942527347713,0.9861774425909118,0.8457355948735774,0.002063993144374887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002487762398781879 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0265,0.46842866,0.85293164,0.23437606,0.70911982,0.44365003,0.48586278,0.15422119,0.0022820379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94438e-06 4.85798e-07 -4.69669e+00] (Cartesian), [-4.21369301e-07 -3.65422390e-07 -9.99993819e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.026491234721341,0.46843097165585845,0.8529378251320079,0.23437603306576454,0.7091260019052732,0.4436500037692962,0.48586896078498487,0.15422116661069565,0.0022882190862798524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.02282552e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.026491234721341,0.46843097165585845,0.8529378251320079,0.23437603306576454,0.7091260019052732,0.4436500037692962,0.48586896078498487,0.15422116661069565,0.0022882190862798524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002487565145061534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0312,0.46820919,0.35304829,0.23440142,0.20918749,0.4438077,0.9855393,0.84582237,0.0024989653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00312e+01 2.46215e-06 -1.88887e-05] (Cartesian), [-9.99996049e-01 -9.99995766e-01 -4.02173325e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.031241055307504,0.4682029443233588,0.8530442642261886,0.7655984378337986,0.20918346674673582,0.5561921598441405,0.9855352820030316,0.15417748642246148,0.0024949435371792728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.031241055307504,0.4682029443233588,0.8530442642261886,0.7655984378337986,0.20918346674673582,0.5561921598441405,0.9855352820030316,0.15417748642246148,0.0024949435371792728 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024873738729632292 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.036,0.46797529,0.35316759,0.76557326,0.70925644,0.55603264,0.48521081,0.15413366,0.50271874 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00360e+01 2.03276e-06 -2.34830e+00] (Cartesian), [-0.99999656 -0.99999632 -0.50000052] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.036035740804246,0.46797313918205585,0.3531670765899939,0.7655731458910312,0.7092559190077867,0.5560325180675079,0.48521029594030596,0.15413354246634867,0.502718224758141 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.99339941e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.036035740804246,0.46797313918205585,0.3531670765899939,0.7655731458910312,0.7092559190077867,0.5560325180675079,0.48521029594030596,0.15413354246634867,0.502718224758141 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024874090204450314 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0395,0.46787191,0.35330761,0.23444564,0.20925095,0.44407717,0.98495793,0.84590404,0.0029304419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00395e+01 2.83965e-06 -1.49037e-06] (Cartesian), [-9.99995259e-01 -9.99994933e-01 -3.17289252e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.03954923505087,0.4678692740826456,0.8533072883846833,0.7655541995103561,0.20925063169239366,0.555922661874184,0.984957609419548,0.1540957998922503,0.0029301246021555816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.48550906e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.03954923505087,0.4678692740826456,0.8533072883846833,0.7655541995103561,0.20925063169239366,0.555922661874184,0.984957609419548,0.1540957998922503,0.0029301246021555816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024877187793042738 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0414,0.4679228,0.35347203,0.23445687,0.20915112,0.44412344,0.98480342,0.84593354,0.0031299698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00414e+01 1.94015e-06 -4.69859e+00] (Cartesian), [-0.99999707 -0.99999685 -0.99999223] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.041430540263821,0.46792401853409127,0.8534798028612536,0.7655430150703626,0.20915889580253255,0.5558764500456599,0.984811193791798,0.15406635329648755,0.0031377444637104013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.18630303e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.041430540263821,0.46792401853409127,0.8534798028612536,0.7655430150703626,0.20915889580253255,0.5558764500456599,0.984811193791798,0.15406635329648755,0.0031377444637104013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002488028879812959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0433,0.46798363,0.85363838,0.23446844,0.70905,0.44416987,0.48464875,0.15403705,0.0033303127 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00433e+01 4.37464e-07 -2.35006e+00] (Cartesian), [-0.99999911 -0.99999906 -0.50000548] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.043309162279135,0.4679800685507094,0.3536329007008514,0.7655315380002168,0.7090445228984521,0.555830104145383,0.4846432693332152,0.8459629290126097,0.003324835160322781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.13160862e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.043309162279135,0.4679800685507094,0.3536329007008514,0.7655315380002168,0.7090445228984521,0.555830104145383,0.4846432693332152,0.8459629290126097,0.003324835160322781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024883390759250145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0452,0.46803448,0.35380666,0.23448034,0.20894761,0.44421649,0.98449389,0.84599228,0.0035314648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.27341e-06 7.18623e-07 -2.35074e+00] (Cartesian), [-6.65822130e-07 -5.83215959e-07 -4.99995497e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.045186059093462,0.46803735793579265,0.3538111660596215,0.23448030197156577,0.20895211180595386,0.4442164464703691,0.9844983948457637,0.8459922360814918,0.0035359678799209426 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.56429054e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.045186059093462,0.46803735793579265,0.3538111660596215,0.23448030197156577,0.20895211180595386,0.4442164464703691,0.9844983948457637,0.8459922360814918,0.0035359678799209426 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00248864943649658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0471,0.46809527,0.3539769,0.23449259,0.20884397,0.4442633,0.98433885,0.84602149,0.0037334042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71005e-05 2.13490e-06 -2.35151e+00] (Cartesian), [-1.82472101e-06 -1.57935871e-06 -5.00003419e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.047061998867363,0.46809583108540803,0.3539734763720046,0.2344924712092324,0.20884054947914832,0.44426317790039643,0.984335428211403,0.8460213655085175,0.0037299846799550007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.41960875e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.047061998867363,0.46809583108540803,0.3539734763720046,0.2344924712092324,0.20884054947914832,0.44426317790039643,0.984335428211403,0.8460213655085175,0.0037299846799550007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002488959769816796 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0489,0.46816069,0.85414909,0.2345052,0.7087391,0.44431033,0.4841836,0.15394943,0.0039361196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00489e+01 2.36174e-06 -2.35227e+00] (Cartesian), [-0.99999635 -0.99999608 -0.500008 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.04893801022318,0.46815541719447434,0.3541410939336289,0.765494661721429,0.7087311084302101,0.555689537902417,0.4841756028839821,0.846050431060455,0.003928123634173275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 9.05105221e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.04893801022318,0.46815541719447434,0.3541410939336289,0.765494661721429,0.7087311084302101,0.555689537902417,0.4841756028839821,0.846050431060455,0.003928123634173275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024892700357653378 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0508,0.46822144,0.35432326,0.23451818,0.20863305,0.44435758,0.98402814,0.84607949,0.0041395806 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00508e+01 7.52545e-07 -2.05617e-05] (Cartesian), [-9.99998542e-01 -9.99998456e-01 -4.36929581e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.050815088453911,0.46821603900657377,0.8543188895921809,0.7654817810668015,0.20862867806985186,0.5556423766104633,0.984023769216404,0.15392046706877868,0.00413521133681094 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.22683504e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.050815088453911,0.46821603900657377,0.8543188895921809,0.7654817810668015,0.20862867806985186,0.5556423766104633,0.984023769216404,0.15392046706877868,0.00413521133681094 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489487714013004 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0524,0.46832597,0.35449938,0.7654687,0.70854766,0.55560323,0.48385676,0.15388933,0.50433765 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00524e+01 3.64253e-07 -2.35392e+00] (Cartesian), [-0.9999993 -0.99999925 -0.50000832] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.052407292996328,0.4683218199689416,0.35449106249894813,0.7654686811453768,0.7085393368558153,0.5556032130316766,0.4838484391764464,0.15388931156253804,0.5043293281588475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.54078376e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.052407292996328,0.4683218199689416,0.35449106249894813,0.7654686811453768,0.7085393368558153,0.5556032130316766,0.4838484391764464,0.15388931156253804,0.5043293281588475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489542083069656 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0535,0.46850351,0.85467714,0.23454448,0.70849946,0.44442179,0.48365813,0.15385427,0.0045252204 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00535e+01 3.83530e-07 -2.35504e+00] (Cartesian), [-0.99999935 -0.9999993 -0.49999622] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.053506784803696,0.4685047459288385,0.3546809246059417,0.7654554986185649,0.7085032423408155,0.5555781875685104,0.48366191013784476,0.8461457128758046,0.004529003956452282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 1.0625652e-16 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.053506784803696,0.4685047459288385,0.3546809246059417,0.7654554986185649,0.7085032423408155,0.5555781875685104,0.48366191013784476,0.8461457128758046,0.004529003956452282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024895963653485476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0546,0.46869095,0.85485648,0.23455814,0.70844991,0.44444745,0.48346017,0.15381972,0.004712936 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00546e+01 1.65048e-06 -2.35627e+00] (Cartesian), [-0.99999748 -0.99999729 -0.50000819] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.054626274873831,0.46868602123208997,0.35484829066532964,0.7654417629946393,0.7084417215297365,0.5555524540403981,0.48345198196879546,0.8461801803165414,0.004704743183965299 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.054626274873831,0.46868602123208997,0.35484829066532964,0.7654417629946393,0.7084417215297365,0.5555524540403981,0.48345198196879546,0.8461801803165414,0.004704743183965299 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024896502703249204 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0558,0.46886374,0.85503745,0.23457229,0.70839918,0.44447375,0.48326284,0.15378576,0.0049006835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.49872e-05 2.02382e-06 -4.71480e+00] (Cartesian), [-1.60660579e-06 -1.37421118e-06 -9.99999236e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.055766695128378,0.46886565156544796,0.8550382123369995,0.23457217295599372,0.708399940471304,0.44447363098694187,0.4832636081136372,0.15378564574058814,0.004901447759693589 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.40600032e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.055766695128378,0.46886565156544796,0.8550382123369995,0.23457217295599372,0.708399940471304,0.44447363098694187,0.4832636081136372,0.15378564574058814,0.004901447759693589 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024897034846786898 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0569,0.46904116,0.35522009,0.23458692,0.20834741,0.44450068,0.98306606,0.84624757,0.0050883582 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00569e+01 1.86894e-06 -4.71708e+00] (Cartesian), [-0.99999721 -0.99999699 -0.99998752] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.056929144348205,0.4690436618992649,0.8552325724857623,0.7654129691765434,0.2083598893824603,0.5554992135834682,0.9830785360905425,0.15375232424595092,0.005100838931078044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.32377652e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.056929144348205,0.4690436618992649,0.8552325724857623,0.7654129691765434,0.2083598893824603,0.5554992135834682,0.9830785360905425,0.15375232424595092,0.005100838931078044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489755678716843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0581,0.46922381,0.85540448,0.23460205,0.70829482,0.44452825,0.48286973,0.1537198,0.0052758164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00581e+01 7.33495e-07 -2.35976e+00] (Cartesian), [-0.99999856 -0.99999848 -0.50000536] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.058114892708648,0.4692200767882898,0.35539912066293944,0.7653979124614962,0.7082894622293714,0.5554717118786623,0.48286436925604526,0.8462801537918263,0.005270460132067445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.41426125e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.058114892708648,0.4692200767882898,0.35539912066293944,0.7653979124614962,0.7082894622293714,0.5554717118786623,0.48286436925604526,0.8462801537918263,0.005270460132067445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489806442499642 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0593,0.46939648,0.35559069,0.23461766,0.20824165,0.44455645,0.98267375,0.84631203,0.0054628909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00593e+01 1.42416e-06 -1.53791e-06] (Cartesian), [-9.99997547e-01 -9.99997383e-01 -3.25704427e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.059325498136785,0.4693949335380726,0.8555903661378053,0.765382261265405,0.20824132120933347,0.5554434696322493,0.9826734253176488,0.15368788369904868,0.0054625652188178275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 1.2485613e-16 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.059325498136785,0.4693949335380726,0.8555903661378053,0.765382261265405,0.20824132120933347,0.5554434696322493,0.9826734253176488,0.15368788369904868,0.0054625652188178275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489855305431346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0606,0.46956444,0.85577885,0.23463376,0.7081882,0.44458529,0.48247801,0.15365703,0.0056493604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66903e-05 2.28578e-06 -4.72409e+00] (Cartesian), [-1.79015785e-06 -1.52780758e-06 -9.99993401e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.060562910550034,0.46956827541247975,0.8557854479322211,0.23463362707796617,0.7081947992581987,0.4445851566041247,0.4824846086910355,0.15365689438174795,0.005655959663121379 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.98382518e-18 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.060562910550034,0.46956827541247975,0.8557854479322211,0.23463362707796617,0.7081947992581987,0.4445851566041247,0.4824846086910355,0.15365689438174795,0.005655959663121379 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024899016216841114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0618,0.46973703,0.3559691,0.76534965,0.70813486,0.55538523,0.48228235,0.15362713,0.50583495 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00618e+01 1.87786e-06 -2.36318e+00] (Cartesian), [-0.99999717 -0.99999695 -0.49999096] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.06182959734273,0.4697401626741049,0.3559781413379062,0.7653495393345588,0.7081438971850229,0.555385125667053,0.4822913908111299,0.15362701782410937,0.5058439906131713 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.41786698e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.06182959734273,0.4697401626741049,0.3559781413379062,0.7653495393345588,0.7081438971850229,0.555385125667053,0.4822913908111299,0.15362701782410937,0.5058439906131713 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489944574886918 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0631,0.46991484,0.85616166,0.23466744,0.70808212,0.44464489,0.48208657,0.15359846,0.0060192798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00631e+01 1.87077e-06 -2.36441e+00] (Cartesian), [-0.99999724 -0.99999702 -0.50000511] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.063128873098371,0.46991067623631444,0.35615654790128515,0.7653324487366833,0.7080770099554528,0.5553550029805748,0.48208146247021677,0.8464014372301809,0.006014172117471128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.27460182e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.063128873098371,0.46991067623631444,0.35615654790128515,0.7653324487366833,0.7080770099554528,0.5553550029805748,0.48208146247021677,0.8464014372301809,0.006014172117471128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024899830032311904 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0645,0.470078,0.85635683,0.23468504,0.70803065,0.44467567,0.4818904,0.15357127,0.0062018544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56235e-05 2.03824e-06 -4.73110e+00] (Cartesian), [-1.66926687e-06 -1.43541869e-06 -9.99999326e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.06446528101253,0.4700799355572205,0.8563575018108467,0.23468492443964753,0.708031327029113,0.4446755510801745,0.48189107769291484,0.15357115690427597,0.006202528856622314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.31178445e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.06446528101253,0.4700799355572205,0.8563575018108467,0.23468492443964753,0.708031327029113,0.4446755510801745,0.48189107769291484,0.15357115690427597,0.006202528856622314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00249001521924848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0658,0.47024578,0.85655507,0.23470316,0.70798142,0.44470712,0.48169347,0.15354596,0.0063819442 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00658e+01 2.74713e-06 -2.36668e+00] (Cartesian), [-0.99999564 -0.99999533 -0.49999104] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.065845439637174,0.4702481094342269,0.356564026515783,0.7652966819770509,0.7079903764026068,0.5552927230577072,0.48170242127387297,0.846453886622709,0.006390900463970617 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.50338054e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.065845439637174,0.4702481094342269,0.356564026515783,0.7652966819770509,0.7079903764026068,0.5552927230577072,0.48170242127387297,0.846453886622709,0.006390900463970617 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024900385836771725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0673,0.47041411,0.35675712,0.76527816,0.70793584,0.55526072,0.48149517,0.15352307,0.50655847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.21285e-06 1.39212e-06 -4.73580e+00] (Cartesian), [-9.94965008e-07 -8.35291115e-07 -9.99999138e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.067279526991628,0.4704154750410171,0.8567579855744758,0.2347217555500031,0.7079367032692252,0.44473919954095137,0.48149602702466243,0.8464768497011728,0.5065593331412646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.26236924e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.067279526991628,0.4704154750410171,0.8567579855744758,0.2347217555500031,0.7079367032692252,0.44473919954095137,0.48149602702466243,0.8464768497011728,0.5065593331412646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002490048647355616 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0688,0.47058239,0.35696426,0.76525887,0.70789626,0.55522778,0.48129452,0.15350357,0.50672965 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89290e-06 8.80246e-07 -2.65593e-06] (Cartesian), [-7.35054974e-07 -6.34107287e-07 -5.60536371e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.068784682446797,0.47058250038800625,0.8569636978206949,0.23474108071489083,0.7078956992780345,0.44477216534075237,0.4812939610023408,0.8464963831872792,0.5067290914646294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.73409041e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.068784682446797,0.47058250038800625,0.8569636978206949,0.23474108071489083,0.7078956992780345,0.44477216534075237,0.4812939610023408,0.8464963831872792,0.5067290914646294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002490036704622441 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0704,0.47074595,0.857179,0.2347612,0.70786704,0.44480608,0.48108964,0.15348924,0.0068921815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74149e-06 2.77785e-07 -4.74058e+00] (Cartesian), [-2.88158464e-07 -2.56306832e-07 -9.99987522e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.07039390779261,0.4707501214267639,0.8571914785261034,0.2347611866258426,0.707879513814174,0.44480606468906647,0.4811021138746112,0.15348922198183892,0.006904659795471169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.91251491e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.07039390779261,0.4707501214267639,0.8571914785261034,0.2347611866258426,0.707879513814174,0.44480606468906647,0.4811021138746112,0.15348922198183892,0.006904659795471169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.002489981080894923 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0722,0.47091996,0.3574077,0.23478249,0.20785861,0.44484129,0.98087583,0.84651557,0.0070381861 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.24684e-06 8.69465e-07 -2.37160e+00] (Cartesian), [-5.70762347e-07 -4.71084732e-07 -4.99999798e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.072188340345283,0.4709206931204595,0.3574078968859151,0.23478243537401994,0.20785880949097146,0.4448412370626942,0.9808760291684564,0.8465155189746366,0.007038387893522291 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.072188340345283,0.4709206931204595,0.3574078968859151,0.23478243537401994,0.20785880949097146,0.4448412370626942,0.9808760291684564,0.8465155189746366,0.007038387893522291 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024897692417240685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.0746,0.47110555,0.85768359,0.23480758,0.70792236,0.44488019,0.48062901,0.15351086,0.0071292929 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.40006e-06 1.14997e-06 -4.74620e+00] (Cartesian), [-8.99689544e-07 -7.67885459e-07 -9.99999383e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.074581333192238,0.4711067160806524,0.8576842085470351,0.23480751339376243,0.7079229730686083,0.44488011947525363,0.4806296233742109,0.15351079744805962,0.007129909732129347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.62300153e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.074581333192238,0.4711067160806524,0.8576842085470351,0.23480751339376243,0.7079229730686083,0.44488011947525363,0.4806296233742109,0.15351079744805962,0.007129909732129347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0024903629059455576 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.2869,0.47262052,0.86838142,0.2356494,0.71057368,0.44846664,0.46915168,0.16045032,0.012389348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02869e+01 1.76256e-07 -2.43089e+00] (Cartesian), [-0.99999947 -0.99999945 -0.49999658] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.286905563045993,0.47262155138048045,0.36838484590913234,0.764350594800868,0.7105771048726695,0.55153335401257,0.4691551007555761,0.8395496750416381,0.012392769085126432 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.45260547e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=10.286905563045993,0.47262155138048045,0.36838484590913234,0.764350594800868,0.7105771048726695,0.55153335401257,0.4691551007555761,0.8395496750416381,0.012392769085126432 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only