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=6.849126865517472,0.5838955456385451,0.3865436372266027,0.8159741767327996,0.6831244333831243,0.11664703848654391,0.6211748854128172,0.5527621396524321,0.38174242335086683 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 5.022825932015965 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 0.41407603215735356 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.849126865517472,0.5838955456385451,0.3865436372266027,0.8159741767327996,0.6831244333831243,0.11664703848654391,0.6211748854128172,0.5527621396524321,0.38174242335086683 --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 0.0035279132713063295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7779,0.59930067,0.88444522,0.81519386,0.1854396,0.44583266,0.38265806,0.11903228,0.11864355 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77789e+00 7.23365e-07 -4.06199e+00] (Cartesian), [-0.99999516 -0.99999503 -0.99999372] (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=6.777923244461128,0.5993008991946405,0.38445149925478095,0.18480608031730367,0.18544587908875942,0.5541672798950802,0.3826643366860154,0.8809676582882189,0.11864982722933792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.30795796e-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=6.777923244461128,0.5993008991946405,0.38445149925478095,0.18480608031730367,0.18544587908875942,0.5541672798950802,0.3826643366860154,0.8809676582882189,0.11864982722933792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035279832997850594 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7778,0.59929476,0.88448769,0.18481074,0.68543191,0.55416933,0.88265657,0.88096939,0.61863858 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88610e-06 4.33089e-07 -4.06189e+00] (Cartesian), [-1.05287264e-06 -9.79089228e-07 -9.99991157e-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=6.777784660068425,0.5992999367595888,0.3844965356205039,0.8151892206069989,0.6854407513482912,0.44583063138393214,0.8826654145664954,0.11903057176048319,0.6186474189011486 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.90208741e-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=6.777784660068425,0.5992999367595888,0.3844965356205039,0.8151892206069989,0.6854407513482912,0.44583063138393214,0.8826654145664954,0.11903057176048319,0.6186474189011486 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035280618172805218 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7776,0.59929769,0.38453519,0.81518411,0.6854233,0.44582845,0.88265487,0.88097133,0.11863305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77759e+00 9.23180e-07 -2.03089e+00] (Cartesian), [-0.99999415 -0.99999399 -0.49999455] (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=6.777630187990032,0.5992985999850703,0.8845406395696629,0.18481581246394602,0.6854287485099226,0.5541714680560449,0.882660326084906,0.11902858885745958,0.11863850379487739 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.28795852e-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=6.777630187990032,0.5992985999850703,0.8845406395696629,0.18481581246394602,0.6854287485099226,0.5541714680560449,0.882660326084906,0.11902858885745958,0.11863850379487739 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003528149862358097 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7775,0.59929177,0.38458849,0.81517833,0.68541364,0.44582597,0.88265299,0.88097347,0.11862683 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96943e-05 1.32419e-06 -4.06169e+00] (Cartesian), [-3.01865773e-06 -2.79305054e-06 -9.99994840e-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=6.7774564981782826,0.599297237711971,0.3845936471656226,0.8151782182468912,0.6854187964882612,0.4458258604347289,0.8826581473137118,0.8809733596046909,0.1186319947386445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.93455225e-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=6.7774564981782826,0.599297237711971,0.3845936471656226,0.8151782182468912,0.6854187964882612,0.4458258604347289,0.8826581473137118,0.8809733596046909,0.1186319947386445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035282485858494144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7773,0.5992947,0.38464822,0.81517185,0.68540281,0.4458232,0.88265087,0.88097588,0.11861987 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.73443e-05 1.19186e-06 -7.40188e-06] (Cartesian), [-2.66072364e-06 -2.45765617e-06 -1.82241222e-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=6.777261800151823,0.599295697099935,0.3846464023131273,0.815171751846427,0.6854009866207513,0.44582310331371305,0.8826490487982119,0.8809757762653747,0.11861804365828887 --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=6.777261800151823,0.599295697099935,0.3846464023131273,0.815171751846427,0.6854009866207513,0.44582310331371305,0.8826490487982119,0.8809757762653747,0.11861804365828887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003528359297825472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.777,0.59929172,0.38471519,0.18483541,0.18539067,0.55417989,0.3826485,0.88097858,0.11861206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77698e+00 1.31216e-06 -4.06138e+00] (Cartesian), [-0.99999074 -0.99999052 -0.99998492] (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=6.7770434876049945,0.5992939635157655,0.3847302706694382,0.18483529823265912,0.18540575386359626,0.5541797748868098,0.3826635777351173,0.8809784657634392,0.118627137716794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.99960573e-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=6.7770434876049945,0.5992939635157655,0.3847302706694382,0.18483529823265912,0.18540575386359626,0.5541797748868098,0.3826635777351173,0.8809784657634392,0.118627137716794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003528483394419738 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7768,0.59929465,0.88479021,0.81515645,0.18537707,0.44581667,0.38264584,0.11901839,0.11860331 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16648e-07 -2.89816e-08 -8.57350e-06] (Cartesian), [-7.37686742e-08 -7.87068567e-08 -2.11103324e-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=6.776798833874581,0.59929200929236,0.3847881011828955,0.18484355299787242,0.18537496320592672,0.5541833353242823,0.38264372443526673,0.8809816100214745,0.11860119640940336 --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=6.776798833874581,0.59929200929236,0.3847881011828955,0.18484355299787242,0.18537496320592672,0.5541833353242823,0.38264372443526673,0.8809816100214745,0.11860119640940336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035286224881053833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7765,0.59929167,0.88487426,0.81514733,0.18536184,0.44581283,0.38264285,0.11901499,0.11859351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77649e+00 2.85532e-07 -2.03055e+00] (Cartesian), [-0.99999491 -0.99999486 -0.49999974] (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=6.77652468871491,0.5992898024771947,0.8848745194064604,0.8151473024070991,0.18536210561080746,0.4458128026901562,0.38264311505785153,0.11901496570609725,0.11859377323118103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.000000e+00 1.515198e-16 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=6.77652468871491,0.5992898024771947,0.8848745194064604,0.8151473024070991,0.18536210561080746,0.4458128026901562,0.38264311505785153,0.11901496570609725,0.11859377323118103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003528778344630151 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7762,0.59928869,0.38496837,0.81513711,0.68534478,0.44580855,0.88263951,0.88098883,0.11858254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77619e+00 1.91327e-07 -4.06090e+00] (Cartesian), [-0.99999594 -0.99999591 -0.99999971] (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=6.776217619262631,0.5992873038661873,0.38496865816090553,0.8151370903204883,0.6853450766647322,0.44580853803512865,0.8826398011767405,0.8809888161208748,0.11858283203572695 --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=6.776217619262631,0.5992873038661873,0.38496865816090553,0.8151370903204883,0.6853450766647322,0.44580853803512865,0.8826398011767405,0.8809888161208748,0.11858283203572695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035289529935846873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7759,0.5992857,0.38507375,0.81512566,0.68532568,0.4458038,0.88263576,0.88099312,0.11857026 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18624e-05 7.56191e-07 -1.10594e-05] (Cartesian), [-1.81511459e-06 -1.68624941e-06 -2.72353672e-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=6.775873618503813,0.5992844841978509,0.38507102669350846,0.815125592109343,0.6853229593461194,0.44580373654538946,0.8826330386094972,0.8809930581827397,0.11856753591315461 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.48037063e-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=6.775873618503813,0.5992844841978509,0.38507102669350846,0.815125592109343,0.6853229593461194,0.44580373654538946,0.8826330386094972,0.8809930581827397,0.11856753591315461 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035291486140785647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7755,0.59927681,0.3851917,0.81511283,0.6853043,0.44579852,0.88263157,0.88099793,0.11855652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.32478e-06 4.00882e-07 -4.06039e+00] (Cartesian), [-8.20048531e-07 -7.51728931e-07 -9.99991742e-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=6.775488423930996,0.5992813030031908,0.3851999555804837,0.8151128001972815,0.6853125598896459,0.4457984872887211,0.8826398246043143,0.8809978997638638,0.11856477836482915 --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=6.775488423930996,0.5992813030031908,0.3851999555804837,0.8151128001972815,0.6853125598896459,0.4457984872887211,0.8826398246043143,0.8809978997638638,0.11856477836482915 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035293677205356627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7751,0.59926791,0.88532369,0.18490152,0.68528038,0.55420733,0.88262687,0.88100334,0.61854115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92924e-05 1.25596e-06 -4.06008e+00] (Cartesian), [-2.95459186e-06 -2.74053349e-06 -9.99985069e-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=6.77505720753254,0.59927768816425,0.38533861757995624,0.8150983697781481,0.6852953070687822,0.4457925581584982,0.8826417974653609,0.11899654845729588,0.6185560796386302 --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=6.77505720753254,0.59927768816425,0.38533861757995624,0.8150983697781481,0.6852953070687822,0.4457925581584982,0.8826417974653609,0.11899654845729588,0.6185560796386302 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003529613030289092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7746,0.59926785,0.88547132,0.81508241,0.18525362,0.44578618,0.3826216,0.11899058,0.11852396 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14090e-05 7.29672e-07 -2.02989e+00] (Cartesian), [-1.74627589e-06 -1.62190606e-06 -4.99994618e-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=6.774574637028541,0.5992735948981869,0.8854766989436276,0.8150823446369219,0.18525899736857454,0.44578611670999646,0.3826269851923292,0.11899051851113192,0.11852934432381135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.60017673e-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=6.774574637028541,0.5992735948981869,0.8854766989436276,0.8150823446369219,0.18525899736857454,0.44578611670999646,0.3826269851923292,0.11899051851113192,0.11852934432381135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003529887607825232 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.774,0.59927665,0.38563638,0.81506443,0.68522369,0.44577901,0.88261571,0.88101624,0.11850475 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77398e+00 1.10881e-06 -2.02976e+00] (Cartesian), [-0.99999202 -0.99999183 -0.50000631] (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=6.774034728785593,0.5992689636783005,0.885630074653311,0.18493548044685293,0.6852173828384776,0.5542209003286198,0.8826094050562576,0.11898366794197314,0.11849844273561216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.03445672e-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=6.774034728785593,0.5992689636783005,0.885630074653311,0.18493548044685293,0.6852173828384776,0.5542209003286198,0.8826094050562576,0.11898366794197314,0.11849844273561216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035301948865870195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7734,0.59927068,0.88582089,0.18495569,0.68519025,0.55422892,0.88260912,0.88102389,0.61848329 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77339e+00 9.48333e-07 -2.02956e+00] (Cartesian), [-0.99999405 -0.99999389 -0.500006 ] (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=6.77343083489142,0.5992637140749293,0.8858148922228397,0.1849556104351042,0.685184248889287,0.5542288373278028,0.8826031266102377,0.8810238119043633,0.6184772931464648 --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=6.77343083489142,0.5992637140749293,0.8858148922228397,0.1849556104351042,0.685184248889287,0.5542288373278028,0.8826031266102377,0.8810238119043633,0.6184772931464648 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003530538564849312 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7728,0.59924994,0.88602697,0.81502182,0.18515288,0.44576236,0.38260176,0.11896751,0.11845933 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.99533e-05 1.32075e-06 -2.02929e+00] (Cartesian), [-3.05870105e-06 -2.83352377e-06 -4.99994281e-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=6.77275583579961,0.5992577501461317,0.8860326864559722,0.8150217059562855,0.18515860405856355,0.44576224339696774,0.3826074744058172,0.11896739664610718,0.11846504471187025 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.06402015e-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=6.77275583579961,0.5992577501461317,0.8860326864559722,0.8150217059562855,0.18515860405856355,0.44576224339696774,0.3826074744058172,0.11896739664610718,0.11846504471187025 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035309228468604187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.772,0.5992469,0.38625704,0.81499668,0.68511117,0.44575277,0.88259352,0.88104215,0.11843258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77200e+00 1.67743e-08 -2.02904e+00] (Cartesian), [-0.99999976 -0.99999976 -0.49999403] (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=6.7720016415722215,0.5992509612200285,0.8862630154293467,0.18500331575749238,0.6851171472353212,0.5542472326400828,0.8825994931153569,0.11895784785798998,0.11843855842952733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.39211947e-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=6.7720016415722215,0.5992509612200285,0.8862630154293467,0.18500331575749238,0.6851171472353212,0.5542472326400828,0.8825994931153569,0.11895784785798998,0.11843855842952733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003531352380598231 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7712,0.59924386,0.38651378,0.8149686,0.68506463,0.44574225,0.88258431,0.881053,0.11840276 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.84617e-05 1.24277e-06 -1.30949e-05] (Cartesian), [-2.83248598e-06 -2.62055371e-06 -3.22727526e-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=6.771159227195722,0.5992432500707001,0.3865105569741507,0.814968494528938,0.6850613985943299,0.4457421429681442,0.8825810841982467,0.8810528923125238,0.11839952852085633 --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=6.771159227195722,0.5992432500707001,0.3865105569741507,0.814968494528938,0.6850613985943299,0.4457421429681442,0.8825810841982467,0.8810528923125238,0.11839952852085633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003531832212940744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7702,0.59922897,0.38680002,0.81493725,0.68501273,0.44573075,0.88257403,0.88106518,0.11836952 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77019e+00 6.10241e-07 -2.02843e+00] (Cartesian), [-0.99999578 -0.99999568 -0.49998908] (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=6.770218925767171,0.5992344785378966,0.8868109430887707,0.18506270099204028,0.685023647335057,0.5542691963727331,0.8825849523232587,0.11893477260680517,0.1183804421004464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.81076788e-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=6.770218925767171,0.5992344785378966,0.8868109430887707,0.18506270099204028,0.685023647335057,0.5542691963727331,0.8825849523232587,0.11893477260680517,0.1183804421004464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035323680234710317 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7692,0.59922886,0.38711899,0.81490226,0.6849549,0.44571822,0.88256254,0.88107886,0.11833252 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35608e-05 8.87476e-07 -2.19397e-05] (Cartesian), [-2.07901185e-06 -1.92762416e-06 -5.40885991e-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=6.769169940865452,0.5992244621476597,0.3871135858344861,0.8149021820726357,0.6849494887636607,0.4457181413276189,0.8825571344559737,0.8810787840532078,0.11832710652486078 --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=6.769169940865452,0.5992244621476597,0.3871135858344861,0.8149021820726357,0.6849494887636607,0.4457181413276189,0.8825571344559737,0.8810787840532078,0.11832710652486078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003532965923231645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.768,0.5992169,0.88747413,0.81486324,0.1848905,0.44570462,0.38254976,0.11890578,0.11829132 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76800e+00 3.20979e-08 -1.17602e-05] (Cartesian), [-9.99999935e-01 -9.99999929e-01 -2.89983338e-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=6.768000461399226,0.5992130781843252,0.38747122938703393,0.18513675880229197,0.18488759982578395,0.5542953773548357,0.38254686100795054,0.8810942174329999,0.11828841781501676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.27211067e-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=6.768000461399226,0.5992130781843252,0.38747122938703393,0.18513675880229197,0.18488759982578395,0.5542953773548357,0.38254686100795054,0.8810942174329999,0.11828841781501676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035336327864242075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7667,0.59919902,0.88786923,0.81481975,0.18481886,0.44568992,0.3825355,0.11888853,0.11824552 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14088e-06 9.43796e-08 -2.02730e+00] (Cartesian), [-1.76654872e-07 -1.60549500e-07 -4.99999297e-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=6.766697556480366,0.5992000771151,0.887869932375859,0.8148197436480513,0.18481956172069425,0.4456899086548334,0.3825362010316298,0.1188885179306963,0.11824622306305987 --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=6.766697556480366,0.5992000771151,0.887869932375859,0.8148197436480513,0.18481956172069425,0.4456899086548334,0.3825362010316298,0.1188885179306963,0.11824622306305987 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003534376339870727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7652,0.59918406,0.38830859,0.8147713,0.68473924,0.44567407,0.88251953,0.88113087,0.11819466 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76518e+00 1.38626e-06 -2.02678e+00] (Cartesian), [-0.99999027 -0.99999003 -0.49999066] (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=6.76524662457576,0.5991852076070735,0.8883179268466526,0.18522857860569428,0.6847485733458367,0.5543258164557866,0.8825288690785931,0.11886901155244707,0.11820399551211436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06022469e-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=6.76524662457576,0.5991852076070735,0.8883179268466526,0.18522857860569428,0.6847485733458367,0.5543258164557866,0.8825288690785931,0.11886901155244707,0.11820399551211436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035352049891513903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7636,0.59917795,0.88879685,0.81471735,0.18465085,0.44565704,0.3825016,0.11884731,0.11813822 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76359e+00 9.22219e-07 -2.15168e-05] (Cartesian), [-9.99993898e-01 -9.99993740e-01 -5.30944296e-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=6.763631805635943,0.5991682135818185,0.38879154172582897,0.18528256704251336,0.18464554063199445,0.5543428795822793,0.3824962866398529,0.881152610144705,0.11813291523201164 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.12220226e-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=6.763631805635943,0.5991682135818185,0.38879154172582897,0.18528256704251336,0.18464554063199445,0.5543428795822793,0.3824962866398529,0.881152610144705,0.11813291523201164 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003536127718174431 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7618,0.5991452,0.38933884,0.81465734,0.68455284,0.44563888,0.88248149,0.88117723,0.11807567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76178e+00 1.16119e-06 -2.02563e+00] (Cartesian), [-0.99999178 -0.99999158 -0.49998939] (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=6.761836280626418,0.5991487764147299,0.889349441671873,0.18534256518483555,0.6845634480516112,0.5543610210312997,0.8824921002769475,0.11882266779384762,0.1180862776472662 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.16442173e-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=6.761836280626418,0.5991487764147299,0.889349441671873,0.18534256518483555,0.6845634480516112,0.5543610210312997,0.8824921002769475,0.11882266779384762,0.1180862776472662 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035371544507095953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7598,0.59913015,0.38993977,0.81459062,0.68444429,0.44561963,0.88245897,0.88120484,0.11800644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75978e+00 5.78738e-07 -4.05000e+00] (Cartesian), [-0.99999092 -0.99999082 -0.99999994] (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=6.759841701995151,0.599126493634971,0.38993983744950445,0.8145905749946876,0.6844443522043338,0.44561957620331427,0.8824590317115781,0.8812047916959651,0.11800650255477185 --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=6.759841701995151,0.599126493634971,0.38993983744950445,0.8145905749946876,0.6844443522043338,0.44561957620331427,0.8824590317115781,0.8812047916959651,0.11800650255477185 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035382959722337418 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7576,0.59910323,0.39060535,0.81451654,0.68432419,0.44559941,0.88243381,0.88123587,0.11792984 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75759e+00 2.94507e-07 -4.04850e+00] (Cartesian), [-0.99999446 -0.99999441 -0.99999951] (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=6.757627593571615,0.5991010815745544,0.39060584266548926,0.8145165103620964,0.6843246806238446,0.44559938088594125,0.8824343040545508,0.881235849836075,0.11793033584219215 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.28773501e-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=6.757627593571615,0.5991010815745544,0.39060584266548926,0.8145165103620964,0.6843246806238446,0.44559938088594125,0.8824343040545508,0.881235849836075,0.11793033584219215 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003539565318611761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7552,0.59906442,0.39134266,0.81443423,0.68419149,0.44557866,0.88240542,0.88127071,0.11784516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43590e-05 9.76418e-07 -4.04678e+00] (Cartesian), [-2.20908414e-06 -2.04217928e-06 -9.99986277e-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=6.755168330427533,0.5990724932348399,0.39135638580833465,0.8144341466303581,0.6842052119821926,0.44557857449636634,0.8824191446064751,0.8812706235312402,0.11785887871039424 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-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=6.755168330427533,0.5990724932348399,0.39135638580833465,0.8144341466303581,0.6842052119821926,0.44557857449636634,0.8824191446064751,0.8812706235312402,0.11785887871039424 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035409723931376807 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7524,0.59904627,0.892159,0.81434286,0.18404518,0.44555784,0.38237345,0.11869029,0.11775132 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.75238e+00 1.14663e-06 -8.00588e-06] (Cartesian), [-9.99991653e-01 -9.99991457e-01 -1.97921242e-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=6.752437022444486,0.5990404179752049,0.3921570190749204,0.18565704224930635,0.18404320436626942,0.5544420614951378,0.3823714731374157,0.8813096107804853,0.11774933998559534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 3.3940248e-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=6.752437022444486,0.5990404179752049,0.3921570190749204,0.18565704224930635,0.18404320436626942,0.5544420614951378,0.3823714731374157,0.8813096107804853,0.11774933998559534 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035425322895606386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7494,0.59900139,0.39306189,0.81424149,0.68388407,0.44553745,0.88233741,0.88135335,0.11764751 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74940e+00 1.59680e-07 -2.02144e+00] (Cartesian), [-0.99999922 -0.9999992 -0.49999434] (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=6.749405337145758,0.5990047377141066,0.8930675491969682,0.18575849586185822,0.6838897326636606,0.5544625384959244,0.8823430747420187,0.11864663473298809,0.11765316729298525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.09567234e-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=6.749405337145758,0.5990047377141066,0.8930675491969682,0.18575849586185822,0.6838897326636606,0.5544625384959244,0.8823430747420187,0.11864663473298809,0.11765316729298525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003544268042441352 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.746,0.59896235,0.894059,0.81412909,0.18370646,0.44551817,0.38229642,0.11859787,0.11753375 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74598e+00 1.34179e-06 -4.04058e+00] (Cartesian), [-0.99999055 -0.99999032 -0.99998485] (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=6.74604450327797,0.5989645039954059,0.3940741494062163,0.18587079168071094,0.18372160146785643,0.5544817160718937,0.38231156322197246,0.8814020129797007,0.11754889363238541 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -5.9850185e-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=6.74604450327797,0.5989645039954059,0.3940741494062163,0.18587079168071094,0.18372160146785643,0.5544817160718937,0.38231156322197246,0.8814020129797007,0.11754889363238541 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003546200259319274 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7423,0.59892025,0.89515647,0.81400452,0.18351109,0.44550082,0.38224955,0.11854348,0.11741015 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74229e+00 2.12427e-07 -2.01905e+00] (Cartesian), [-0.99999544 -0.99999541 -0.49999998] (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=6.742320856878868,0.5989184266590322,0.8951564948852746,0.8140044983390265,0.18351111653874996,0.4455008015336109,0.38224957753803523,0.11854346597497122,0.11741017791241282 --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=6.742320856878868,0.5989184266590322,0.8951564948852746,0.8140044983390265,0.18351111653874996,0.4455008015336109,0.38224957753803523,0.11854346597497122,0.11741017791241282 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035483484630654443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7382,0.59886913,0.39636616,0.81386667,0.68329585,0.44548662,0.88219617,0.88151717,0.11727554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73820e+00 5.21327e-08 -2.01766e+00] (Cartesian), [-0.99999967 -0.99999966 -0.50000546] (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=6.738202248738015,0.598865365906094,0.8963607019200706,0.18613332397061,0.6832903944440134,0.5545133782183895,0.8821907172965695,0.11848282210901341,0.11727008395605454 --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=6.738202248738015,0.598865365906094,0.8963607019200706,0.18613332397061,0.6832903944440134,0.5545133782183895,0.8821907172965695,0.11848282210901341,0.11727008395605454 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003550735370917989 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7336,0.59880302,0.89769851,0.81371426,0.18305891,0.44547699,0.38213547,0.11841534,0.11712908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73358e+00 1.56698e-06 -4.03208e+00] (Cartesian), [-0.99998991 -0.99998964 -0.99998492] (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=6.733648860030222,0.5988047341019466,0.3977135934101401,0.18628560835313174,0.18307399030181237,0.5545228754403919,0.3821505476382645,0.8815845228828256,0.11714416081156398 --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=6.733648860030222,0.5988047341019466,0.3977135934101401,0.18628560835313174,0.18307399030181237,0.5545228754403919,0.3821505476382645,0.8815845228828256,0.11714416081156398 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035533866313601035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7286,0.59874268,0.89916453,0.8135458,0.18279838,0.44547372,0.38206647,0.11834047,0.11696993 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72859e+00 4.89276e-07 -1.61177e-05] (Cartesian), [-9.99996343e-01 -9.99996259e-01 -4.00075446e-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=6.728614887289309,0.598736174501338,0.3991605324163683,0.18645415967190004,0.18279438193654474,0.5545262388030044,0.382062464478681,0.8816594910910595,0.11696592815346696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.87660841e-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=6.728614887289309,0.598736174501338,0.3991605324163683,0.18645415967190004,0.18279438193654474,0.5545262388030044,0.382062464478681,0.8816594910910595,0.11696592815346696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035712443738690662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6913,0.59962937,0.90664563,0.81229384,0.17802851,0.44582546,0.38878944,0.11813847,0.11252312 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.69129e+00 9.24884e-07 -4.01230e+00] (Cartesian), [-0.9999945 -0.99999434 -0.9999985 ] (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=6.691327339629345,0.5996278177454567,0.4066471258454336,0.18770608296949917,0.17803001272246988,0.5541744588616386,0.3887909399205869,0.8818614547214405,0.11252462000373997 --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=6.691327339629345,0.5996278177454567,0.4066471258454336,0.18770608296949917,0.17803001272246988,0.5541744588616386,0.3887909399205869,0.8818614547214405,0.11252462000373997 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003573436490929267 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6884,0.59921655,0.40787659,0.81217801,0.67810815,0.44582243,0.88807744,0.88201454,0.11274518 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68838e+00 3.88928e-07 -4.00780e+00] (Cartesian), [-0.99999139 -0.99999132 -0.9999985 ] (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=6.688437834442815,0.5992140649119541,0.4078780926981356,0.8121779755563339,0.6781096494252676,0.44582239600272494,0.8880789383385586,0.8820145038820398,0.1127466783562896 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.53392357e-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=6.688437834442815,0.5992140649119541,0.4078780926981356,0.8121779755563339,0.6781096494252676,0.44582239600272494,0.8880789383385586,0.8820145038820398,0.1127466783562896 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035757855772885613 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6851,0.59882425,0.90922472,0.81205109,0.17819038,0.44583299,0.38731857,0.11783439,0.11297243 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68510e+00 2.09372e-07 -2.28931e-05] (Cartesian), [-9.99999044e-01 -9.99999008e-01 -5.71877009e-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=6.6851065136901235,0.5988163325241342,0.4092190005622105,0.18794889151211108,0.17818466543021994,0.5541669889925618,0.3873128487992583,0.8821655884480022,0.11296671090484023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.08616543e-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=6.6851065136901235,0.5988163325241342,0.4092190005622105,0.18794889151211108,0.17818466543021994,0.5541669889925618,0.3873128487992583,0.8821655884480022,0.11296671090484023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003578237618356393 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6812,0.5984404,0.91070517,0.8119117,0.17827807,0.44586084,0.38651141,0.1176885,0.11319842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68118e+00 1.41348e-06 -3.99828e+00] (Cartesian), [-0.99999059 -0.99999034 -0.99998366] (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=6.681243698450242,0.5984432736722441,0.41072151794910194,0.1880881754424947,0.17829441614234565,0.5541390426667034,0.3865277524580404,0.8823113745783108,0.11321476176117518 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.20438225e-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=6.681243698450242,0.5984432736722441,0.41072151794910194,0.1880881754424947,0.17829441614234565,0.5541390426667034,0.3865277524580404,0.8823113745783108,0.11321476176117518 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003579154340413662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6767,0.59801998,0.41236259,0.8117692,0.67842778,0.44591339,0.88569445,0.88243101,0.1133132 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67669e+00 8.58156e-07 -1.99641e+00] (Cartesian), [-0.99999487 -0.99999472 -0.50000605] (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=6.676724758359132,0.598013517845231,0.9123565336672677,0.1882307291170755,0.6784217253742917,0.5540865406243775,0.8856883957437707,0.11756891082452779,0.1133071442643998 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.04860732e-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=6.676724758359132,0.598013517845231,0.9123565336672677,0.1882307291170755,0.6784217253742917,0.5540865406243775,0.8856883957437707,0.11756891082452779,0.1133071442643998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003577201584129843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6715,0.59749681,0.41412712,0.81163589,0.67867785,0.44600909,0.88494474,0.88249513,0.11322467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67149e+00 6.68576e-07 -1.99308e+00] (Cartesian), [-0.9999953 -0.99999519 -0.49999057] (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=6.671521722554307,0.5975001446904628,0.9141365529039902,0.18836404754295388,0.6786872786780225,0.5539908559766141,0.8849541668777159,0.11750481479107681,0.11323409727528921 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -1.2863516e-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=6.671521722554307,0.5975001446904628,0.9141365529039902,0.18836404754295388,0.6786872786780225,0.5539908559766141,0.8849541668777159,0.11750481479107681,0.11323409727528921 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035756234588887217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6647,0.59717617,0.41558086,0.81146371,0.67901809,0.44615021,0.88415968,0.88253314,0.1131849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66468e+00 1.56186e-06 -1.99002e+00] (Cartesian), [-0.99998996 -0.99998969 -0.50000919] (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=6.664747783594756,0.5971669071660616,0.9155716674596777,0.18853615185482947,0.6790088930462859,0.553849653119551,0.8841504860686111,0.11746672100784157,0.11317570821397949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.27676166e-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=6.664747783594756,0.5971669071660616,0.9155716674596777,0.18853615185482947,0.6790088930462859,0.553849653119551,0.8841504860686111,0.11746672100784157,0.11317570821397949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035743616447005844 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6563,0.5970434,0.9169994,0.18874837,0.67941925,0.55364279,0.88331926,0.88253642,0.61315132 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26647e-05 9.66013e-07 -3.97409e+00] (Cartesian), [-1.98646132e-06 -1.81888168e-06 -9.99990836e-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=6.656272521237905,0.5970498364460882,0.41700856895500715,0.8112515500185521,0.6794284127839016,0.44635713085658163,0.8833284200587932,0.11746349876007031,0.6131604797770729 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.68390114e-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=6.656272521237905,0.5970498364460882,0.41700856895500715,0.8112515500185521,0.6794284127839016,0.44635713085658163,0.8833284200587932,0.11746349876007031,0.6131604797770729 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035735467086559047 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6454,0.59722515,0.91884151,0.81098317,0.17981957,0.44667709,0.38241381,0.11750372,0.11304241 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64538e+00 1.22706e-06 -1.72183e-05] (Cartesian), [-9.99991737e-01 -9.99991524e-01 -4.33845509e-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=6.645435620522824,0.5972163785953677,0.41883716978328156,0.18901672543203263,0.17981523309434566,0.5533228072825642,0.3824094666900584,0.8824961779301917,0.11303806999290544 --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=6.645435620522824,0.5972163785953677,0.41883716978328156,0.18901672543203263,0.17981523309434566,0.5533228072825642,0.3824094666900584,0.8824961779301917,0.11303806999290544 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035773772845665336 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6227,0.59743005,0.42468915,0.81030615,0.67907353,0.44753218,0.88253584,0.88257715,0.1117172 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62270e+00 -5.60510e-09 -1.97829e+00] (Cartesian), [-0.99999995 -0.99999996 -0.49999537] (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=6.622700296843394,0.5974325394167377,0.9246937775466215,0.18969384911040937,0.6790781591375656,0.5524678199102798,0.882540474651698,0.1174228487140829,0.11172183577754735 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.00482765e-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=6.622700296843394,0.5974325394167377,0.9246937775466215,0.18969384911040937,0.6790781591375656,0.5524678199102798,0.882540474651698,0.1174228487140829,0.11172183577754735 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003698611572831306 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1994,0.65470852,0.98720498,0.80000869,0.18021061,0.4688088,0.3681719,0.12030653,0.10410545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.19939e+00 -9.30513e-09 -2.02939e+00] (Cartesian), [-0.99999478 -0.99999478 -0.49999409] (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=6.199422346853968,0.6547106712221218,0.9872108879040828,0.8000086899843442,0.18021651879648326,0.46880880466508407,0.36817781360473756,0.12030653124995938,0.1041113556399138 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.06733246e-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=6.199422346853968,0.6547106712221218,0.9872108879040828,0.8000086899843442,0.18021651879648326,0.46880880466508407,0.36817781360473756,0.12030653124995938,0.1041113556399138 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003693800641616355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1768,0.65669926,0.48729959,0.8000316,0.68023352,0.46893137,0.86789999,0.88000678,0.10432291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.70677e-06 7.20994e-07 -1.53779e-05] (Cartesian), [-1.31509152e-06 -1.18030744e-06 -3.79114597e-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=6.176783855076435,0.6566956232377537,0.4872957974429408,0.8000315346961726,0.6802297329456906,0.46893130530898897,0.867896199459391,0.8800067117111436,0.10431911918297221 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.10955537e-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=6.176783855076435,0.6566956232377537,0.4872957974429408,0.8000315346961726,0.6802297329456906,0.46893130530898897,0.867896199459391,0.8800067117111436,0.10431911918297221 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036888107984628087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1526,0.65869714,0.98724042,0.80005564,0.1801715,0.4690299,0.36776282,0.11965289,0.10454183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15258e+00 7.90082e-08 -2.02636e+00] (Cartesian), [-0.99998998 -0.99998996 -0.50000643] (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=6.15264169842535,0.6586874492670346,0.9872339831243448,0.8000556286904777,0.18016507154518813,0.4690298943133829,0.36775638829683865,0.11965287772004635,0.10453539371703835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.08880431e-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=6.15264169842535,0.6586874492670346,0.9872339831243448,0.8000556286904777,0.18016507154518813,0.4690298943133829,0.36775638829683865,0.11965287772004635,0.10453539371703835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036844251904962124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1278,0.66064493,0.48713026,0.80004383,0.68009234,0.46914024,0.86763652,0.88069133,0.10478402 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.84720e-06 7.81022e-07 -4.04828e+00] (Cartesian), [-1.51737193e-06 -1.37019851e-06 -9.99984701e-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=6.12778126392486,0.6606537932824377,0.48714555436730533,0.8000437536280174,0.6801076378437594,0.46914016569117445,0.8676518147865859,0.8806912552438985,0.1047993144892918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125056e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125056e-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=6.12778126392486,0.6606537932824377,0.48714555436730533,0.8000437536280174,0.6801076378437594,0.46914016569117445,0.8676518147865859,0.8806912552438985,0.1047993144892918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003681741547158027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1027,0.66221509,0.48715716,0.80002374,0.68024214,0.46925213,0.86776503,0.8811008,0.10449673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.10270e+00 3.68648e-07 -2.02066e+00] (Cartesian), [-0.99999882 -0.99999875 -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=6.102707385687828,0.6622119647190735,0.987152933240488,0.1999762297585536,0.6802379174779452,0.5307478399211335,0.8677608030626116,0.11889916036665525,0.10449250496802431 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.30401936e-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=6.102707385687828,0.6622119647190735,0.987152933240488,0.1999762297585536,0.6802379174779452,0.5307478399211335,0.8677608030626116,0.11889916036665525,0.10449250496802431 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036802153289589006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0772,0.66316725,0.48754361,0.80008655,0.68077184,0.46934376,0.86830445,0.88162275,0.10329879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.07718e+00 4.88255e-08 -4.03019e+00] (Cartesian), [-0.99999042 -0.99999041 -0.99999316] (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=6.077238266824922,0.6631659648448457,0.48755045141127185,0.8000865497275332,0.6807786803369866,0.46934375407939316,0.8683112965809199,0.8816227474075432,0.10330563719378993 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 1.2137817e-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=6.077238266824922,0.6631659648448457,0.48755045141127185,0.8000865497275332,0.6807786803369866,0.46934375407939316,0.8683112965809199,0.8816227474075432,0.10330563719378993 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003680262360030533 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0502,0.66412681,0.98844797,0.19993486,0.68135381,0.53054015,0.86884469,0.88227808,0.60187514 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.93918e-05 9.37413e-08 -2.00904e+00] (Cartesian), [-3.21411855e-06 -3.19622759e-06 -4.99994800e-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=6.050156907201028,0.6641351375526067,0.9884531670376682,0.19993484634977685,0.6813590094042676,0.5305401375451958,0.8688498879290911,0.8822780750792576,0.6018803354206317 --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=6.050156907201028,0.6641351375526067,0.9884531670376682,0.19993484634977685,0.6813590094042676,0.5305401375451958,0.8688498879290911,0.8822780750792576,0.6018803354206317 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036822345559348077 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0205,0.66527697,0.49005192,0.79992346,0.68197914,0.46959756,0.86932367,0.88307404,0.10023618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.55856e-05 -3.08093e-08 -2.00264e+00] (Cartesian), [-2.58581548e-06 -2.59172458e-06 -4.99994059e-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=6.020465246712279,0.6652853939004864,0.9900578593944138,0.20007654022086943,0.6819850763275337,0.5304024436389161,0.8693296076551538,0.11692595935126482,0.1002421215323821 --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=6.020465246712279,0.6652853939004864,0.9900578593944138,0.20007654022086943,0.6819850763275337,0.5304024436389161,0.8693296076551538,0.11692595935126482,0.1002421215323821 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036981549377763804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.959,0.67162276,0.99663015,0.79846159,0.18282228,0.47245538,0.36857814,0.11556546,0.09794582 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23535e-06 1.12414e-07 -4.00219e+00] (Cartesian), [-1.39289776e-06 -1.37111476e-06 -9.99994580e-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=5.958981699219281,0.6716267802985613,0.49663557100733646,0.20153839602505488,0.1828277010621404,0.527544607367832,0.36858355699890377,0.8844345338425152,0.09795123992297627 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.90697022e-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=5.958981699219281,0.6716267802985613,0.49663557100733646,0.20153839602505488,0.1828277010621404,0.527544607367832,0.36858355699890377,0.8844345338425152,0.09795123992297627 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003700830796010981 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9358,0.67163651,0.49827666,0.7984024,0.68327652,0.47149822,0.869015,0.88511192,0.096505882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33302e-05 -4.12998e-08 -1.99335e+00] (Cartesian), [-2.24172349e-06 -2.24975765e-06 -4.99999796e-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=5.935770218449443,0.6716401544567634,0.9982768620877056,0.20159760400776772,0.6832767251218468,0.5285017872725951,0.869015202710222,0.11488807928900156,0.09650608592937049 --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=5.935770218449443,0.6716401544567634,0.9982768620877056,0.20159760400776772,0.6832767251218468,0.5285017872725951,0.869015202710222,0.11488807928900156,0.09650608592937049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037027476872765145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9165,0.67129215,0.49884513,0.79837245,0.683325,0.47082239,0.86944085,0.88525313,0.095842062 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.05760e-06 1.53809e-07 -3.97168e+00] (Cartesian), [-3.62782607e-07 -3.32764273e-07 -9.99985610e-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=5.916495522011354,0.6712989365809449,0.49885951650578253,0.7983724304625144,0.683339389021421,0.4708223705984319,0.8694552403099312,0.8852531174928917,0.09585645214464411 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.12301004e-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=5.916495522011354,0.6712989365809449,0.49885951650578253,0.7983724304625144,0.683339389021421,0.4708223705984319,0.8694552403099312,0.8852531174928917,0.09585645214464411 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003715389337735949 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8759,0.67417757,0.50277948,0.79740928,0.68307608,0.47200796,0.86939713,0.88525434,0.094823253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.87588e+00 -1.20355e-07 -2.12985e-06] (Cartesian), [-9.99989958e-01 -9.99989981e-01 -5.37651469e-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=5.875938939413056,0.6741723046107775,0.502778938463178,0.7974092885842154,0.6830755379543345,0.47200796778273646,0.8693965959493866,0.8852543540529472,0.09482271565924405 --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=5.875938939413056,0.6741723046107775,0.502778938463178,0.7974092885842154,0.6830755379543345,0.47200796778273646,0.8693965959493866,0.8852543540529472,0.09482271565924405 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003731061718054384 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8282,0.67875159,0.50777917,0.79613601,0.68310337,0.47279973,0.86870528,0.88513398,0.093821245 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.83587e-05 -9.79171e-08 -1.97793e+00] (Cartesian), [-3.14030006e-06 -3.15969983e-06 -4.99990548e-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=5.828158826109215,0.6787623507370647,0.00778862686987325,0.20386400364879678,0.6831128226405583,0.5272002844893777,0.8687147333761625,0.11486603029864624,0.09383069721272186 --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=5.828158826109215,0.6787623507370647,0.00778862686987325,0.20386400364879678,0.6831128226405583,0.5272002844893777,0.8687147333761625,0.11486603029864624,0.09383069721272186 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003789267803321845 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3813,0.82171594,0.030371668,0.21634897,0.70068239,0.54093489,0.87337047,0.88151118,0.56404621 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.87301e-06 2.24225e-07 -2.21095e+00] (Cartesian), [-7.43774323e-07 -6.95660830e-07 -4.99998795e-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=5.381291393306833,0.8217192364601086,0.030372872568009024,0.21634894698888815,0.7006835912304288,0.5409348692058421,0.8733716764278063,0.8815111537601907,0.5640474119817778 --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=5.381291393306833,0.8217192364601086,0.030372872568009024,0.21634894698888815,0.7006835912304288,0.5409348692058421,0.8733716764278063,0.8815111537601907,0.5640474119817778 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037949198374552305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3569,0.82377868,0.53102746,0.7833304,0.70047074,0.45895349,0.87329376,0.88154318,0.064115974 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97252e-05 1.34984e-06 -2.20644e+00] (Cartesian), [-3.82771720e-06 -3.53675158e-06 -4.99993931e-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=5.3568561663248975,0.8237916847530372,0.031033530232769557,0.21666944997701396,0.7004768081027484,0.5410463660817435,0.8732998243923524,0.11845667319195086,0.0641220427568494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.41569738e-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=5.3568561663248975,0.8237916847530372,0.031033530232769557,0.21666944997701396,0.7004768081027484,0.5410463660817435,0.8732998243923524,0.11845667319195086,0.0641220427568494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038014596620839255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3304,0.82641078,0.031923777,0.78287578,0.20029083,0.45880522,0.37318993,0.11845826,0.064100932 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.33040e+00 -7.29586e-08 -2.20256e+00] (Cartesian), [-0.99999901 -0.99999902 -0.50000379] (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=5.330405251566061,0.8264074488637133,0.031919986372725084,0.7828757884354883,0.20028704191212343,0.45880522961298587,0.3731861409911872,0.11845826896552007,0.06409714131515121 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.79185205e-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=5.330405251566061,0.8264074488637133,0.031919986372725084,0.7828757884354883,0.20028704191212343,0.45880522961298587,0.3731861409911872,0.11845826896552007,0.06409714131515121 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038091490197249213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.301,0.8298057,0.033029081,0.78228445,0.20012917,0.45865825,0.37311016,0.11849791,0.063973928 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.30099e+00 -4.18514e-07 -2.19942e+00] (Cartesian), [-0.99999296 -0.99999305 -0.50001005] (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=5.301027064731568,0.8297923209714229,0.03301902744817742,0.7822844952239351,0.20011911631551405,0.45865829937744834,0.37310010926263537,0.11849795074906024,0.06396387379507829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.68073691e-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=5.301027064731568,0.8297923209714229,0.03301902744817742,0.7822844952239351,0.20011911631551405,0.45865829937744834,0.37310010926263537,0.11849795074906024,0.06396387379507829 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 0.003527339521876107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7791,0.59931259,0.88409718,0.81523153,0.18550268,0.44584918,0.38267035,0.11904614,0.11868419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.98557e-05 1.35339e-06 -2.03142e+00] (Cartesian), [-3.04424088e-06 -2.81371319e-06 -5.00010707e-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=6.77905622106489,0.5993095302325059,0.8840864703105122,0.8152314177333808,0.18549197715347443,0.4458490603711134,0.3826596445439281,0.1190460248564383,0.11867348570202507 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.06560468e-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=6.77905622106489,0.5993095302325059,0.8840864703105122,0.8152314177333808,0.18549197715347443,0.4458490603711134,0.3826596445439281,0.1190460248564383,0.11867348570202507 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035267620022134 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7802,0.5993186,0.88374599,0.81526948,0.18556634,0.44586623,0.38268269,0.11905999,0.11872526 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74839e-07 9.53009e-08 -2.03175e+00] (Cartesian), [-1.51892467e-07 -1.35662263e-07 -5.00000713e-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=6.7801979755678055,0.5993179283200453,0.8837452735279896,0.8152694748150806,0.1855656312598739,0.44586621760429196,0.3826819767344154,0.11905998104838535,0.11872454491772988 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.00780114e-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=6.7801979755678055,0.5993179283200453,0.8837452735279896,0.8152694748150806,0.1855656312598739,0.44586621760429196,0.3826819767344154,0.11905998104838535,0.11872454491772988 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003526180656951641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7813,0.59932461,0.38339158,0.81530771,0.6856306,0.44588383,0.88269506,0.88092619,0.11876677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78128e+00 1.41185e-06 -2.03208e+00] (Cartesian), [-0.99998998 -0.99998974 -0.49999028] (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=6.781348789475316,0.5993260531463588,0.8834012951712498,0.18469216520052203,0.6856403245053213,0.5541160474109437,0.8827047771135719,0.11907369192525241,0.11877648632091087 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.66536138e-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=6.781348789475316,0.5993260531463588,0.8834012951712498,0.18469216520052203,0.6856403245053213,0.5541160474109437,0.8827047771135719,0.11907369192525241,0.11877648632091087 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035255952863870853 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7825,0.59933653,0.88303381,0.81534624,0.18569548,0.44590202,0.38270748,0.11908762,0.11880873 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78250e+00 2.68350e-07 -5.67405e-06] (Cartesian), [-9.99998697e-01 -9.99998652e-01 -1.39583447e-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=6.782508990158947,0.5993339242274326,0.3830324116054338,0.18465373703333401,0.18569408799778153,0.5540979572853343,0.3827060795533157,0.8809123584709284,0.11880733035452606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.49516406e-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=6.782508990158947,0.5993339242274326,0.3830324116054338,0.18465373703333401,0.18569408799778153,0.5540979572853343,0.3827060795533157,0.8809123584709284,0.11880733035452606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00352500589017295 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7837,0.5993337,0.88267261,0.81538506,0.18576099,0.44592081,0.38271992,0.11910138,0.11885117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.57596e-06 6.77507e-07 -2.03283e+00] (Cartesian), [-1.46927926e-06 -1.35395575e-06 -4.99990178e-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=6.783678993785146,0.599341429867019,0.8826824356539091,0.8153850064060222,0.1857708157491833,0.44592074988556457,0.3827297424040643,0.11910132469050223,0.1188609913894485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.70033883e-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=6.783678993785146,0.599341429867019,0.8826824356539091,0.8153850064060222,0.1857708157491833,0.44592074988556457,0.3827297424040643,0.11910132469050223,0.1188609913894485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035244122916946435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7849,0.59934561,0.8823079,0.1845758,0.68582716,0.55405978,0.8827324,0.88088488,0.6188941 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.84928e-05 1.18223e-06 -1.83655e-06] (Cartesian), [-2.82619891e-06 -2.62499773e-06 -4.51629611e-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=6.784858887245737,0.5993486456616889,0.3823074440603462,0.8154240952443238,0.6858267053050635,0.44594011866436223,0.8827319518272221,0.11911502183361607,0.6188936439712271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.63364941e-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=6.784858887245737,0.5993486456616889,0.3823074440603462,0.8154240952443238,0.6858267053050635,0.44594011866436223,0.8827319518272221,0.11911502183361607,0.6188936439712271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003523814410006546 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.786,0.59936634,0.88193956,0.18453636,0.68589399,0.55403972,0.88274492,0.88087116,0.61893753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78598e+00 1.43333e-06 -2.03367e+00] (Cartesian), [-0.99998996 -0.99998971 -0.50001033] (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=6.786048983934924,0.5993555282324502,0.8819292280612681,0.18453623535245783,0.685883655863871,0.5540396017102588,0.8827345923290979,0.8808710428834868,0.6189271981915581 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.000000e+00 1.091083e-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=6.786048983934924,0.5993555282324502,0.8819292280612681,0.18453623535245783,0.685883655863871,0.5540396017102588,0.8827345923290979,0.8808710428834868,0.6189271981915581 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035232120309886344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7872,0.59936351,0.88156747,0.81550342,0.18596151,0.44598101,0.38275748,0.11914251,0.11898148 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78718e+00 1.52338e-06 -4.06799e+00] (Cartesian), [-0.99998986 -0.9999896 -0.99999266] (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=6.787249729896524,0.5993620409844518,0.3815748040850959,0.18449645362218958,0.1859688444445693,0.5540188593991714,0.3827648156140069,0.880857358530414,0.11898881951713758 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.91129091e-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=6.787249729896524,0.5993620409844518,0.3815748040850959,0.18449645362218958,0.1859688444445693,0.5540188593991714,0.3827648156140069,0.880857358530414,0.11898881951713758 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035226050651431693 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7885,0.59936658,0.38119154,0.81554352,0.68602973,0.44600245,0.88277007,0.88084384,0.11902597 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75658e-05 1.21034e-06 -5.67349e-06] (Cartesian), [-2.69053461e-06 -2.48465876e-06 -1.39439322e-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=6.788461326357075,0.5993681791377482,0.3811901414678458,0.8155434218514814,0.686028339203878,0.4460023427105813,0.8827686752336392,0.8808437402088777,0.11902457831812674 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.63296831e-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=6.788461326357075,0.5993681791377482,0.3811901414678458,0.8155434218514814,0.686028339203878,0.4460023427105813,0.8827686752336392,0.8808437402088777,0.11902457831812674 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035219933445265403 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7897,0.59937847,0.88081158,0.81558398,0.1860987,0.44602462,0.38278269,0.11916976,0.11907103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10690e-06 4.96085e-07 -2.03482e+00] (Cartesian), [-1.08890405e-06 -1.00453641e-06 -5.00009875e-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=6.78968438085265,0.5993739022331802,0.8808017089953908,0.8155839404143049,0.1860888222820074,0.44602457438539234,0.3827728182397694,0.11916972010032528,0.11906115943241957 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.28384284e-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=6.78968438085265,0.5993739022331802,0.8808017089953908,0.8155839404143049,0.1860888222820074,0.44602457438539234,0.3827728182397694,0.11916972010032528,0.11906115943241957 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035213768133424725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7909,0.59937564,0.38042754,0.8156248,0.68616842,0.44604756,0.88279533,0.88081669,0.11911669 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79089e+00 6.21833e-07 -2.03513e+00] (Cartesian), [-0.99999576 -0.99999565 -0.49999073] (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=6.790919164568735,0.599379162401182,0.8804368093026782,0.1843751514950889,0.6861776870264347,0.5539523915369228,0.8828045983229835,0.11918326057301971,0.11912595659519853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.65770659e-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=6.790919164568735,0.599379162401182,0.8804368093026782,0.1843751514950889,0.6861776870264347,0.5539523915369228,0.8828045983229835,0.11918326057301971,0.11912595659519853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003520755209836324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7922,0.5993787,0.88003919,0.81566598,0.18623891,0.44607129,0.38280804,0.11919683,0.11916294 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53414e-05 1.02631e-06 -2.03554e+00] (Cartesian), [-2.34592914e-06 -2.17145156e-06 -4.99995613e-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=6.792166090460964,0.599384006154635,0.8800435775991984,0.8156658942941757,0.18624329846183119,0.44607120322454447,0.3828124263827579,0.11919674700863937,0.11916732791443785 --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=6.792166090460964,0.599384006154635,0.8800435775991984,0.8156658942941757,0.18624329846183119,0.44607120322454447,0.3828124263827579,0.11919674700863937,0.11916732791443785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003520128368245078 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7934,0.59939058,0.87964636,0.81570756,0.18631023,0.44609588,0.38282075,0.11921028,0.11920985 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79339e+00 3.16204e-07 -2.03595e+00] (Cartesian), [-0.99999472 -0.99999466 -0.50000001] (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=6.7934260645721904,0.5993882714648793,0.8796463470217935,0.8157075298671075,0.1863102197013724,0.44609584997834756,0.38282073808953676,0.11921024987330071,0.11920984268468304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.00079207e-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=6.7934260645721904,0.5993882714648793,0.8796463470217935,0.8157075298671075,0.1863102197013724,0.44609584997834756,0.38282073808953676,0.11921024987330071,0.11920984268468304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035194960898596384 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7947,0.59939365,0.87924887,0.81574953,0.1863824,0.44612134,0.3828335,0.11922364,0.11925744 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01020e-07 7.02969e-08 -2.03636e+00] (Cartesian), [-5.02753553e-08 -3.83290039e-08 -5.00003909e-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=6.794699551844408,0.5993919425441094,0.8792449596242145,0.8157495288704876,0.18637848645283084,0.4461213368209731,0.3828295882459216,0.11922363540543339,0.11925353147983753 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.37883081e-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=6.794699551844408,0.5993919425441094,0.8792449596242145,0.8157495288704876,0.18637848645283084,0.4461213368209731,0.3828295882459216,0.11922363540543339,0.11925353147983753 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035188581953575953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.796,0.5993967,0.37884655,0.81579193,0.68645544,0.44614773,0.88284626,0.88076307,0.11930574 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.85018e-06 3.91804e-07 -8.89114e-06] (Cartesian), [-8.94114141e-07 -8.27543048e-07 -2.18268872e-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=6.795987071109193,0.5993949792663352,0.37884436786513653,0.815791897460779,0.6864532552447029,0.446147694993054,0.8828440742115351,0.8807630385853928,0.11930356018200561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.55580997e-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=6.795987071109193,0.5993949792663352,0.37884436786513653,0.815791897460779,0.6864532552447029,0.446147694993054,0.8828440742115351,0.8807630385853928,0.11930356018200561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035182151369834006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7973,0.59939976,0.87843987,0.1841653,0.6865294,0.55382518,0.88285886,0.88074983,0.61935474 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.00190e-06 4.20842e-07 -1.02328e-05] (Cartesian), [-9.18730283e-07 -8.47239040e-07 -2.51156178e-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=6.797286817548136,0.599397634343374,0.3784373611127174,0.8158346668704037,0.6865268878503599,0.44617478902197,0.8828563444540434,0.11925013048280377,0.6193522300077754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.98411903e-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=6.797286817548136,0.599397634343374,0.3784373611127174,0.8158346668704037,0.6865268878503599,0.44617478902197,0.8828563444540434,0.11925013048280377,0.6193522300077754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003517567428727958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7986,0.59940282,0.37802934,0.81587781,0.68660432,0.44620242,0.88287108,0.88073661,0.11940444 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32965e-06 4.87128e-08 -9.17587e-06] (Cartesian), [-1.99713907e-07 -1.91440333e-07 -2.25170303e-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=6.7985968867998725,0.5994001525785703,0.37802709046924177,0.8158778021874308,0.6866020707211891,0.44620241252144144,0.8828688311638389,0.8807366052917239,0.11940218350415166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.32806343e-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=6.7985968867998725,0.5994001525785703,0.37802709046924177,0.8158778021874308,0.6866020707211891,0.44620241252144144,0.8828688311638389,0.8807366052917239,0.11940218350415166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003516914926000348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7999,0.59940587,0.87761483,0.18407875,0.68668024,0.55376949,0.88288289,0.88072339,0.61945487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79989e+00 4.72781e-07 -2.03796e+00] (Cartesian), [-0.99999597 -0.99999589 -0.50000396] (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=6.799917671600704,0.5994025121925785,0.87761086805373,0.18407870571810556,0.686676286462873,0.553769445925956,0.8828789364287222,0.8807233512928773,0.6194509155592764 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.37022805e-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=6.799917671600704,0.5994025121925785,0.87761086805373,0.18407870571810556,0.686676286462873,0.553769445925956,0.8828789364287222,0.8807233512928773,0.6194509155592764 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035162576649210566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8012,0.59940893,0.37719637,0.81596504,0.68675716,0.44625912,0.88289435,0.88071023,0.11950599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80118e+00 6.28196e-07 -4.07670e+00] (Cartesian), [-0.9999899 -0.99998979 -0.99999982] (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=6.801249048742455,0.5994047139095882,0.37719655626841364,0.8159649824322756,0.6867573445219093,0.4462590667268463,0.8828945273084678,0.8807101726387344,0.11950616927018465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-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=6.801249048742455,0.5994047139095882,0.37719655626841364,0.8159649824322756,0.6867573445219093,0.4462590667268463,0.8828945273084678,0.8807101726387344,0.11950616927018465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035155954271079677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8026,0.59940317,0.87677378,0.81600918,0.18683516,0.44628824,0.38290529,0.11930293,0.11955792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69662e-06 1.94736e-07 -2.03874e+00] (Cartesian), [-5.59941138e-07 -5.26885829e-07 -4.99995182e-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=6.802591601672059,0.5994067455937692,0.8767785954380085,0.8160091590178844,0.1868399764157873,0.4462882204816216,0.38291010674203374,0.11930291418519204,0.11956273397547701 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.12329565e-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=6.802591601672059,0.5994067455937692,0.8767785954380085,0.8160091590178844,0.1868399764157873,0.4462882204816216,0.38291010674203374,0.11930291418519204,0.11956273397547701 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003514928198143753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8039,0.59940622,0.87634705,0.81605367,0.18691425,0.44631786,0.3829157,0.11931607,0.11961065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80388e+00 1.32606e-06 -4.07828e+00] (Cartesian), [-0.99999052 -0.9999903 -0.99998444] (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=6.803945263942542,0.5994086198229425,0.37636260572947444,0.18394621708397926,0.186929810210537,0.553682023275617,0.38293125098602987,0.8806838219026399,0.11962620924259193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.73713952e-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=6.803945263942542,0.5994086198229425,0.37636260572947444,0.18394621708397926,0.186929810210537,0.553682023275617,0.38293125098602987,0.8806838219026399,0.11962620924259193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035142558212495354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8053,0.59941516,0.87591604,0.81609853,0.18699447,0.44634803,0.38292559,0.11932917,0.11966421 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80530e+00 2.87985e-07 -1.22394e-05] (Cartesian), [-9.99998486e-01 -9.99998437e-01 -3.00046093e-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=6.805310470468679,0.5994103098731907,0.37591303571320545,0.1839014439200656,0.18699147156781049,0.5536519479723702,0.38292259016497154,0.8806708051274691,0.11966121271539287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -9.2058348e-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=6.805310470468679,0.5994103098731907,0.37591303571320545,0.1839014439200656,0.18699147156781049,0.5536519479723702,0.38292259016497154,0.8806708051274691,0.11966121271539287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003513578251148883 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8067,0.59940941,0.37548071,0.81614376,0.68707586,0.44637872,0.88293488,0.88065776,0.11971864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.76085e-06 4.01096e-07 -4.08000e+00] (Cartesian), [-8.80372873e-07 -8.12330117e-07 -9.99997843e-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=6.806687334677759,0.5994118137080751,0.3754828638571923,0.8161437285015626,0.687078020064626,0.44637868268222003,0.8829370388105959,0.8806577236761058,0.1197207977640149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.62153879e-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=6.806687334677759,0.5994118137080751,0.3754828638571923,0.8161437285015626,0.687078020064626,0.44637868268222003,0.8829370388105959,0.8806577236761058,0.1197207977640149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003512895413505991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8081,0.59941834,0.87504097,0.18381063,0.68715846,0.55359006,0.88294354,0.88064473,0.61977397 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07464e-05 6.91281e-07 -2.28668e-05] (Cartesian), [-1.63710145e-06 -1.51985503e-06 -5.60344043e-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=6.808076127440482,0.5994131009917759,0.37503537115315755,0.8161893107214128,0.6871528571858943,0.4464098820278005,0.8829379335854275,0.11935521171582798,0.6197683619318917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 2.1411339e-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=6.808076127440482,0.5994131009917759,0.37503537115315755,0.8161893107214128,0.6871528571858943,0.4464098820278005,0.8829379335854275,0.11935521171582798,0.6197683619318917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003512207176882551 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8095,0.59941259,0.37459674,0.18376464,0.18724231,0.5535583,0.38295151,0.88063173,0.11983022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03522e-05 6.79096e-07 -2.04085e+00] (Cartesian), [-1.57784161e-06 -1.46268556e-06 -5.00000345e-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=6.809477060093542,0.5994141906840419,0.8745963932510166,0.8162353031265484,0.18724195973896895,0.44644164310472706,0.3829511680229518,0.11936820777882196,0.11982987795261679 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.58952357e-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=6.809477060093542,0.5994141906840419,0.8745963932510166,0.8162353031265484,0.18724195973896895,0.44644164310472706,0.3829511680229518,0.11936820777882196,0.11982987795261679 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035115134196347505 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8109,0.59942152,0.37414791,0.81628174,0.68732746,0.44647401,0.88295874,0.88061879,0.11988746 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.37685e-06 3.29325e-07 -2.27242e-05] (Cartesian), [-6.70541670e-07 -6.14708772e-07 -5.56617759e-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=6.810890483895641,0.5994150561501117,0.374142346885618,0.8162817164446188,0.6873218914334642,0.4464739791803143,0.8829531693188488,0.8806187619177647,0.11988189091620827 --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=6.810890483895641,0.5994150561501117,0.374142346885618,0.8162817164446188,0.6873218914334642,0.4464739791803143,0.8829531693188488,0.8806187619177647,0.11988189091620827 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003510814169379644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8123,0.59941576,0.87369451,0.81632852,0.18741396,0.44650684,0.38296511,0.1193941,0.11994571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81229e+00 4.96175e-07 -4.08340e+00] (Cartesian), [-0.99999618 -0.99999609 -0.99999773] (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=6.812316337980898,0.5994156883534901,0.37369678793409866,0.18367143962281776,0.18741623768180515,0.5534931152269685,0.3829673846254862,0.8806058587967787,0.1199479840307538 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.23312061e-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=6.812316337980898,0.5994156883534901,0.37369678793409866,0.18367143962281776,0.18741623768180515,0.5534931152269685,0.3829673846254862,0.8806058587967787,0.1199479840307538 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035101091803132027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8138,0.59941589,0.87323631,0.1836243,0.68750186,0.55345976,0.88297064,0.88059307,0.62000502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.01688e-05 1.32165e-06 -1.17337e-05] (Cartesian), [-3.07199981e-06 -2.84802494e-06 -2.87289709e-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=6.813755300854775,0.5994160634997712,0.3732334368340049,0.8163755897100082,0.6874989904945135,0.4465401244600427,0.8829677651046541,0.11940681782898002,0.6200021436882062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.70653052e-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=6.813755300854775,0.5994160634997712,0.3732334368340049,0.8163755897100082,0.6874989904945135,0.4465401244600427,0.8829677651046541,0.11940681782898002,0.6200021436882062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003509398375190846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8152,0.59941014,0.87277326,0.8164233,0.18759122,0.44657418,0.38297521,0.1194197,0.12006544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81520e+00 2.32387e-07 -4.08508e+00] (Cartesian), [-0.99999891 -0.99999888 -0.99998394] (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=6.815207529335342,0.5994161722313087,0.3727893161697584,0.18357668145245887,0.1876072840782872,0.5534258038431986,0.3829912686591552,0.8805802804948555,0.12008149867850149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.05023549e-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=6.815207529335342,0.5994161722313087,0.3727893161697584,0.18357668145245887,0.1876072840782872,0.5534258038431986,0.3829912686591552,0.8805802804948555,0.12008149867850149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035086817022291065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8167,0.59941027,0.37230529,0.81647131,0.6876821,0.44660866,0.88297874,0.8805676,0.12012702 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21450e-05 8.27734e-07 -4.08599e+00] (Cartesian), [-1.85176728e-06 -1.71155447e-06 -9.99991932e-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=6.81667322165599,0.5994159954238875,0.37231336158564954,0.8164712441436114,0.6876901653245453,0.4466085937891813,0.8829868062209001,0.8805675315617025,0.1201350880103369 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 1.3569274e-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=6.81667322165599,0.5994159954238875,0.37231336158564954,0.8164712441436114,0.6876901653245453,0.4466085937891813,0.8829868062209001,0.8805675315617025,0.1201350880103369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035079590364470734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8182,0.5994104,0.37183232,0.81651976,0.68777455,0.44664371,0.88298117,0.880555,0.1201898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11724e-05 1.31754e-06 -4.08690e+00] (Cartesian), [-3.21686574e-06 -2.99373138e-06 -9.99998438e-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=6.818152774201413,0.5994154896637569,0.37183388314821375,0.8165196440498075,0.6877761087629066,0.4466435974787998,0.8829827285265197,0.8805548896859816,0.12019136288553867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.49544789e-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=6.818152774201413,0.5994154896637569,0.37183388314821375,0.8165196440498075,0.6877761087629066,0.4466435974787998,0.8829827285265197,0.8805548896859816,0.12019136288553867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035072301945192996 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8196,0.59941932,0.87135418,0.81656864,0.18786864,0.44667931,0.38298239,0.11945752,0.12025386 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81958e+00 1.38103e-06 -1.73161e-06] (Cartesian), [-9.99990353e-01 -9.99990119e-01 -4.23604783e-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=6.819646585270705,0.5994146607484067,0.37135376106997464,0.18343124581457634,0.18786821384346997,0.5533205759476096,0.38298196941152973,0.8805423589925451,0.12025343892809182 --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=6.819646585270705,0.5994146607484067,0.37135376106997464,0.18343124581457634,0.18786821384346997,0.5533205759476096,0.38298196941152973,0.8805423589925451,0.12025343892809182 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003506495126598399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8212,0.59941066,0.87087084,0.81661796,0.18796444,0.44671545,0.38298231,0.11946994,0.12031925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03537e-05 1.33056e-06 -2.04435e+00] (Cartesian), [-3.09652831e-06 -2.87128810e-06 -5.00000962e-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=6.821154877333579,0.5994134731406214,0.8708698830846702,0.8166178495871692,0.18796348157674836,0.4467153413852985,0.3829813476824713,0.11946983227310971,0.12031829195247545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.83883405e-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=6.821154877333579,0.5994134731406214,0.8708698830846702,0.8166178495871692,0.18796348157674836,0.4467153413852985,0.3829813476824713,0.11946983227310971,0.12031829195247545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003505753637321577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8227,0.59941079,0.87038215,0.18333226,0.68806204,0.55324784,0.88298082,0.88051773,0.62038605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.93504e-06 6.81856e-07 -2.50737e-06] (Cartesian), [-1.51387909e-06 -1.39847873e-06 -6.13109680e-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=6.822678114916623,0.5994119127066699,0.37038153210152536,0.8166676865401287,0.6880614280520758,0.44675209742262967,0.8829802019485995,0.11948220731722652,0.6203854368222561 --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=6.822678114916623,0.5994119127066699,0.37038153210152536,0.8166676865401287,0.6880614280520758,0.44675209742262967,0.8829802019485995,0.11948220731722652,0.6203854368222561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003505005627857011 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8242,0.59941092,0.369888,0.81671799,0.68816151,0.44678941,0.8829778,0.88050554,0.12045431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82419e+00 4.73144e-07 -2.04525e+00] (Cartesian), [-0.99999613 -0.99999605 -0.4999996 ] (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=6.824216650743397,0.5994099406940077,0.869888400052814,0.1832819693968006,0.688161909521622,0.5532105497292198,0.8829782073588406,0.11949442354782434,0.12045471471525215 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.46470101e-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=6.824216650743397,0.5994099406940077,0.869888400052814,0.1832819693968006,0.688161909521622,0.5532105497292198,0.8829782073588406,0.11949442354782434,0.12045471471525215 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035042509455716787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8258,0.59940227,0.36938828,0.81676871,0.68826294,0.44682721,0.88297312,0.88049347,0.12052413 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31035e-05 8.67298e-07 -4.09139e+00] (Cartesian), [-1.99306932e-06 -1.84635044e-06 -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=6.82577099667442,0.5994075051677287,0.36939520906304946,0.8167686393985866,0.6882698709876909,0.44682713983860756,0.8829800557766876,0.8804934006935443,0.12053106660402912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.50646262e-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=6.82577099667442,0.5994075051677287,0.36939520906304946,0.8167686393985866,0.6882698709876909,0.44682713983860756,0.8829800557766876,0.8804934006935443,0.12053106660402912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00350348946096291 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8273,0.5994024,0.36888287,0.81681992,0.68836642,0.44686556,0.88296666,0.88048155,0.12059559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82728e+00 1.19364e-06 -2.04613e+00] (Cartesian), [-0.9999911 -0.9999909 -0.49999025] (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=6.827341457094651,0.5994045940956942,0.8688926287085232,0.18317997926206775,0.6883761715355408,0.5531343413664577,0.8829764137889886,0.11951834460478125,0.12060534026322078 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.04421192e-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=6.827341457094651,0.5994045940956942,0.8688926287085232,0.18317997926206775,0.6883761715355408,0.5531343413664577,0.8829764137889886,0.11951834460478125,0.12060534026322078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035027209895592978 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8289,0.5994084,0.86837161,0.81687163,0.18847205,0.44690444,0.38295826,0.1195302,0.12066878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82889e+00 8.61447e-07 -1.48228e-05] (Cartesian), [-9.99994396e-01 -9.99994250e-01 -3.62126344e-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=6.828928768798221,0.5994011144003852,0.3683679930533894,0.18312830021866544,0.18846842780809614,0.5530954826775886,0.38295463659426177,0.8804697286410975,0.12066515492409446 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.23592147e-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=6.828928768798221,0.5994011144003852,0.3683679930533894,0.18312830021866544,0.18846842780809614,0.5530954826775886,0.38295463659426177,0.8804697286410975,0.12066515492409446 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035019451680145717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8305,0.59939975,0.3678542,0.81692386,0.68857994,0.44694389,0.88294781,0.88045822,0.1207438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83048e+00 9.59664e-07 -2.04710e+00] (Cartesian), [-0.9999922 -0.99999204 -0.4999998 ] (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=6.830533805368742,0.5993970275813496,0.8678543976938378,0.1830760581505568,0.6885801473160027,0.5530560274915808,0.8829480109532744,0.11954169735399278,0.12074400603179147 --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=6.830533805368742,0.5993970275813496,0.8678543976938378,0.1830760581505568,0.6885801473160027,0.5530560274915808,0.8829480109532744,0.11954169735399278,0.12074400603179147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0035011592993017247 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8322,0.59938234,0.8673283,0.81697681,0.18869015,0.44698424,0.38293604,0.11955334,0.12082067 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.74523e-05 1.14737e-06 -2.04753e+00] (Cartesian), [-2.65139148e-06 -2.45747499e-06 -4.99989466e-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=6.8321613374939005,0.599392501650268,0.8673388375300166,0.8169767165628212,0.18870068471952361,0.4469841404987556,0.38294656894037726,0.11955323861428022,0.12083120140046577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.30669674e-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=6.8321613374939005,0.599392501650268,0.8673388375300166,0.8169767165628212,0.18870068471952361,0.4469841404987556,0.38294656894037726,0.11955323861428022,0.12083120140046577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003500362216530326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8338,0.59938833,0.36679292,0.81703057,0.68880278,0.44702562,0.88292309,0.88043509,0.12089945 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83379e+00 3.91081e-07 -2.04805e+00] (Cartesian), [-0.99999657 -0.9999965 -0.49999966] (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=6.8338136896791175,0.5993875429166852,0.8667932568176744,0.18296939697737416,0.688803118828675,0.5529743501878476,0.882923428788726,0.11956487209184904,0.12089979241682358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.000000e+00 4.781077e-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=6.8338136896791175,0.5993875429166852,0.8667932568176744,0.18296939697737416,0.688803118828675,0.5529743501878476,0.882923428788726,0.11956487209184904,0.12089979241682358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034995533700178396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8355,0.59938556,0.86624757,0.18291483,0.68891796,0.55293194,0.88290887,0.88042351,0.62098027 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55493e-06 2.13860e-07 -1.28352e-05] (Cartesian), [-5.38132750e-07 -5.02005979e-07 -3.13277397e-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=6.835492038712949,0.5993821389315419,0.3662444336828439,0.8170851508320934,0.6889148279517352,0.44706804580846515,0.8829057362171937,0.11957647594458826,0.6209771365792831 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.51239412e-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=6.835492038712949,0.5993821389315419,0.3662444336828439,0.8170851508320934,0.6889148279517352,0.44706804580846515,0.8829057362171937,0.11957647594458826,0.6209771365792831 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034987323241633945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8372,0.59938279,0.86569188,0.81714064,0.18903584,0.4471116,0.38289325,0.1195881,0.12106323 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23130e-06 -8.72322e-08 -2.09836e-05] (Cartesian), [-1.72722303e-07 -1.87454519e-07 -5.12038162e-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=6.8371972994688965,0.5993762861917589,0.3656867563511417,0.182859366489326,0.1890307201169945,0.5528884035641675,0.38288813453416015,0.8804119068481874,0.12105811318212045 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.48753231e-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=6.8371972994688965,0.5993762861917589,0.3656867563511417,0.182859366489326,0.1890307201169945,0.5528884035641675,0.38288813453416015,0.8804119068481874,0.12105811318212045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034978985340987276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8389,0.5993654,0.86512536,0.18280297,0.68915659,0.55284373,0.88287608,0.88040029,0.62114849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83889e+00 9.24448e-07 -2.04948e+00] (Cartesian), [-0.99999411 -0.99999395 -0.49998909] (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=6.838930848992076,0.5993699154264966,0.8651362681068231,0.18280289601633767,0.6891674935350489,0.5528436557713874,0.882886989678928,0.8804002116938286,0.6211594003880634 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.89572353e-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=6.838930848992076,0.5993699154264966,0.8651362681068231,0.18280289601633767,0.6891674935350489,0.5528436557713874,0.882886989678928,0.8804002116938286,0.6211594003880634 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034970514473257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8407,0.59936849,0.86454755,0.18274564,0.68928037,0.55279792,0.88285721,0.88038867,0.62123619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82747e-06 2.12234e-07 -1.87105e-05] (Cartesian), [-4.31243295e-07 -3.95418462e-07 -4.56347100e-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=6.840693850336843,0.5993630198921386,0.36454298279427966,0.8172543452811921,0.6892758067019293,0.4472020644127534,0.8828526465351252,0.1196113088317031,0.621231628817233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.20548871e-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=6.840693850336843,0.5993630198921386,0.36454298279427966,0.8172543452811921,0.6892758067019293,0.4472020644127534,0.8828526465351252,0.1196113088317031,0.621231628817233 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003496190401224769 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8425,0.59935696,0.36395785,0.1826873,0.18940739,0.55275092,0.38283643,0.88037706,0.12132651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.43742e-06 3.52830e-07 -2.05056e+00] (Cartesian), [-8.24426225e-07 -7.64884579e-07 -5.00004518e-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=6.842487934258177,0.5993555240168026,0.8639533297280915,0.8173126711803429,0.18940287681601564,0.4472490544507389,0.38283191107020986,0.11962291003260292,0.12132199627302742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.24820883e-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=6.842487934258177,0.5993555240168026,0.8639533297280915,0.8173126711803429,0.18940287681601564,0.4472490544507389,0.38283191107020986,0.11962291003260292,0.12132199627302742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003495314816463673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8443,0.59934544,0.36335576,0.81737208,0.68953787,0.4472973,0.88281352,0.88036546,0.12141964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84429e+00 3.97813e-07 -2.05104e+00] (Cartesian), [-0.99999646 -0.9999964 -0.49999488] (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=6.844314427743875,0.5993473954149835,0.8633608845467764,0.182627885610322,0.6895429958311938,0.5527026690909643,0.8828186437277168,0.11963450684335433,0.12142476158268511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.43079424e-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=6.844314427743875,0.5993473954149835,0.8633608845467764,0.182627885610322,0.6895429958311938,0.5527026690909643,0.8828186437277168,0.11963450684335433,0.12142476158268511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034944238638778486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8462,0.59933978,0.86274056,0.18256743,0.68967208,0.55265324,0.8827882,0.88035389,0.62151583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08839e-05 6.36580e-07 -1.06879e-05] (Cartesian), [-1.64346204e-06 -1.53609417e-06 -2.60478679e-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=6.846175546771635,0.5993384905860997,0.3627379505252737,0.8174325118377733,0.6896694748497134,0.4473467111369443,0.8827855905013606,0.11964605148555003,0.6215132230735718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.62818962e-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=6.846175546771635,0.5993384905860997,0.3627379505252737,0.8174325118377733,0.6896694748497134,0.4473467111369443,0.8827855905013606,0.11964605148555003,0.6215132230735718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003493516980490507 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8481,0.59931952,0.36211184,0.81749418,0.68981019,0.44739749,0.88276036,0.88034236,0.12161512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27509e-05 8.25235e-07 -4.10418e+00] (Cartesian), [-1.93154369e-06 -1.79239513e-06 -9.99983402e-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=6.848071696186613,0.599329023455047,0.36212843615607526,0.8174941128250318,0.6898267885904572,0.44739742272266614,0.8827769575540598,0.8803422858821454,0.12163172295707358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.88831836e-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=6.848071696186613,0.599329023455047,0.36212843615607526,0.8174941128250318,0.6898267885904572,0.44739742272266614,0.8827769575540598,0.8803422858821454,0.12163172295707358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034925930651657335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.85,0.59931387,0.36146855,0.81755703,0.68995263,0.44744953,0.88272943,0.88033089,0.12171804 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85000e+00 2.22477e-07 -2.05263e+00] (Cartesian), [-0.99999904 -0.99999901 -0.49999072] (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=6.850006686229491,0.59931856194704,0.8614778239056173,0.18244295416635248,0.6899619090564784,0.5525504485191081,0.8827387016971349,0.11966909440589528,0.12172732019521537 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.24502688e-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=6.850006686229491,0.59931856194704,0.8614778239056173,0.18244295416635248,0.6899619090564784,0.5525504485191081,0.8827387016971349,0.11966909440589528,0.12172732019521537 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003491651377642494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.852,0.59929947,0.86081008,0.81762115,0.19009971,0.4475029,0.38269508,0.11968049,0.12182481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.01631e-06 4.82624e-07 -2.05318e+00] (Cartesian), [-1.21059177e-06 -1.12925966e-06 -4.99990073e-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=6.851982049045779,0.5993071057743039,0.860820004047522,0.8176211075866511,0.19010963711067053,0.44750285872483936,0.38270500352515535,0.11968044764935415,0.12183473644829435 --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=6.851982049045779,0.5993071057743039,0.860820004047522,0.8176211075866511,0.19010963711067053,0.44750285872483936,0.38270500352515535,0.11968044764935415,0.12183473644829435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003490690843697268 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.854,0.59929968,0.36013554,0.81768662,0.6902518,0.44755764,0.88265689,0.88030823,0.12193575 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85400e+00 -1.90423e-08 -2.05382e+00] (Cartesian), [-0.99999997 -0.99999997 -0.50000909] (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=6.854000193521137,0.599294598835096,0.8601264458898537,0.18231337954380578,0.690242708940271,0.5524423658080639,0.8826477923395921,0.11969176722492483,0.12192665992260876 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.17593487e-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=6.854000193521137,0.599294598835096,0.8601264458898537,0.18231337954380578,0.690242708940271,0.5524423658080639,0.8826477923395921,0.11969176722492483,0.12192665992260876 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034897103807318168 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8561,0.59927656,0.35944398,0.81775353,0.69040943,0.44761372,0.88261418,0.88029715,0.12205136 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59119e-05 9.95060e-07 -4.10870e+00] (Cartesian), [-2.40464454e-06 -2.23705623e-06 -9.99998238e-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=6.8560645288907915,0.599280713180099,0.3594457374883797,0.8177534465835654,0.6904111891499314,0.4476136334133507,0.8826159423506443,0.8802970694896562,0.12205311798852714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.43025334e-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=6.8560645288907915,0.599280713180099,0.3594457374883797,0.8177534465835654,0.6904111891499314,0.4476136334133507,0.8826159423506443,0.8802970694896562,0.12205311798852714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034887086524188447 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8582,0.59926803,0.35873426,0.81782198,0.69057315,0.44767119,0.88256621,0.8802863,0.12217217 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.49420e-06 5.40152e-07 -1.45635e-05] (Cartesian), [-1.42983399e-06 -1.33888947e-06 -3.54354447e-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=6.858178603417494,0.5992652316765349,0.3587307167485929,0.817821929804558,0.6905696111128834,0.4476711460459315,0.8825626620108356,0.8802862512128156,0.12216863070089112 --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=6.858178603417494,0.5992652316765349,0.3587307167485929,0.817821929804558,0.6905696111128834,0.4476711460459315,0.8825626620108356,0.8802862512128156,0.12216863070089112 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034876843307350028 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8603,0.59924493,0.8580053,0.81789205,0.19074363,0.44773004,0.38251211,0.11972424,0.12229878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86028e+00 1.25687e-06 -4.11098e+00] (Cartesian), [-0.99999046 -0.99999025 -0.99998351] (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=6.860346143538511,0.5992478658194134,0.35802178630185955,0.18210784201917576,0.19076011632836676,0.5522698513860638,0.3825286006432216,0.8802756531130232,0.12231527071580461 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.42814583e-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=6.860346143538511,0.5992478658194134,0.35802178630185955,0.18210784201917576,0.19076011632836676,0.5522698513860638,0.3825286006432216,0.8802756531130232,0.12231527071580461 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034866356883342087 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8626,0.59921895,0.35725566,0.81796389,0.69092165,0.44779027,0.88245078,0.8802656,0.12243197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26073e-05 8.11798e-07 -4.11218e+00] (Cartesian), [-1.90540686e-06 -1.76881324e-06 -9.99983681e-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=6.862571996884134,0.5992282643840146,0.357271975654867,0.8179638246374508,0.6909379683828154,0.4477902034587931,0.8824671036336502,0.8802655323746704,0.12244828662603391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.12348165e-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=6.862571996884134,0.5992282643840146,0.357271975654867,0.8179638246374508,0.6909379683828154,0.4477902034587931,0.8824671036336502,0.8802655323746704,0.12244828662603391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034855606460072906 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8649,0.59920756,0.3564837,0.81803765,0.6911082,0.44785187,0.88238088,0.88025591,0.12257265 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71297e-05 1.05790e-06 -1.50988e-05] (Cartesian), [-2.58424415e-06 -2.40630063e-06 -3.67057797e-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=6.864861756629658,0.5992060400179329,0.35648003351225244,0.8180375609708829,0.6911045255828281,0.44785177889422745,0.8823772071151026,0.8802558235389919,0.1225689754271162 --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=6.864861756629658,0.5992060400179329,0.35648003351225244,0.8180375609708829,0.6911045255828281,0.44785177889422745,0.8823772071151026,0.8802558235389919,0.1225689754271162 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003484456942777282 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8672,0.59918162,0.85568761,0.8181135,0.19130449,0.44791478,0.38230058,0.11975314,0.12272201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86719e+00 6.56974e-07 -4.11470e+00] (Cartesian), [-0.99999532 -0.99999521 -0.99999856] (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=6.867222491545945,0.5991805162704548,0.3556890479208632,0.1818864477826099,0.19130592987684358,0.552085162938068,0.382302017689403,0.8802468059702663,0.1227234517299316 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.73211799e-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=6.867222491545945,0.5991805162704548,0.3556890479208632,0.1818864477826099,0.19130592987684358,0.552085162938068,0.382302017689403,0.8802468059702663,0.1227234517299316 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034833216847202446 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8697,0.5991528,0.35486507,0.81819166,0.69151215,0.44797894,0.88220744,0.88023869,0.12288167 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.62473e-05 9.80574e-07 -1.63918e-05] (Cartesian), [-2.44749024e-06 -2.28266858e-06 -3.98249365e-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=6.869663627687452,0.5991507149789749,0.3548610887645802,0.8181915757934326,0.6915081721904881,0.4479788563977563,0.8822034587499497,0.8802386098752562,0.1228776857148921 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.54185357e-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=6.869663627687452,0.5991507149789749,0.3548610887645802,0.8181915757934326,0.6915081721904881,0.4479788563977563,0.8822034587499497,0.8802386098752562,0.1228776857148921 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034821508265852935 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8722,0.59910946,0.35401287,0.18172755,0.19173336,0.55195574,0.38209818,0.88023173,0.12305378 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.15413e-07 3.68466e-08 -2.05858e+00] (Cartesian), [-1.07198069e-07 -1.01006922e-07 -4.99990413e-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=6.872198371017878,0.5991152640706278,0.8540224563917116,0.8182724462397094,0.19174295156489873,0.4480442522403077,0.38210776831455484,0.1197682622228115,0.12306337167885628 --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=6.872198371017878,0.5991152640706278,0.8540224563917116,0.8182724462397094,0.19174295156489873,0.4480442522403077,0.38210776831455484,0.1197682622228115,0.12306337167885628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003480939280470689 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8748,0.59907197,0.35312707,0.81835627,0.69197112,0.44811055,0.8819681,0.88022648,0.12324138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87478e+00 1.17988e-06 -2.05924e+00] (Cartesian), [-0.99999076 -0.99999056 -0.49999418] (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=6.874844224538297,0.5990721800183334,0.8531328827973641,0.18164362822058788,0.6919769374483367,0.5518893494871193,0.881973918824922,0.11977341599699132,0.12324719479639756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.94495916e-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=6.874844224538297,0.5990721800183334,0.8531328827973641,0.18164362822058788,0.6919769374483367,0.5518893494871193,0.881973918824922,0.11977341599699132,0.12324719479639756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003479680314489744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8776,0.5990171,0.35220255,0.81844366,0.69222951,0.44817757,0.8818107,0.88022363,0.12344857 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87759e+00 6.87873e-07 -2.05989e+00] (Cartesian), [-0.99999502 -0.9999949 -0.49999441] (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=6.877624666293119,0.599018737055684,0.852208133187264,0.18155628341227145,0.6922350955893553,0.5518223745768881,0.8818162854203428,0.1197763161097276,0.12345415515753899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.22975012e-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=6.877624666293119,0.599018737055684,0.852208133187264,0.18155628341227145,0.6922350955893553,0.5518223745768881,0.8818162854203428,0.1197763161097276,0.12345415515753899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034783640110339566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8806,0.59894486,0.85123189,0.81853539,0.19251456,0.44824491,0.3816163,0.11977583,0.12368146 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14441e-05 7.17476e-07 -2.06054e+00] (Cartesian), [-1.72345129e-06 -1.60304420e-06 -4.99994413e-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=6.880574496544688,0.5989508651145168,0.8512374775683977,0.8185353316869202,0.19252014730817457,0.44824485320758645,0.3816218912707676,0.11977576757027372,0.12368704586838697 --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=6.880574496544688,0.5989508651145168,0.8512374775683977,0.8185353316869202,0.19252014730817457,0.44824485320758645,0.3816218912707676,0.11977576757027372,0.12368704586838697 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003476974554979361 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8837,0.59886398,0.35020343,0.81863272,0.6928357,0.44831202,0.88136987,0.88022968,0.12394957 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88368e+00 1.34796e-06 -2.06119e+00] (Cartesian), [-0.99999018 -0.99998995 -0.49999547] (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=6.883748370629275,0.5988622932689323,0.8502079593609255,0.18136716979424625,0.6928402326828937,0.5516878630083304,0.8813743965758096,0.11977021156270332,0.12395410001982943 --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=6.883748370629275,0.5988622932689323,0.8502079593609255,0.18136716979424625,0.6928402326828937,0.5516878630083304,0.8813743965758096,0.11977021156270332,0.12395410001982943 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034754837752146864 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8872,0.5987484,0.84909656,0.81873783,0.19320892,0.44837811,0.38104624,0.11975738,0.12426895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88718e+00 1.07046e-06 -6.52757e-06] (Cartesian), [-9.99991343e-01 -9.99991164e-01 -1.58294566e-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=6.887240240486287,0.5987427947387446,0.3490949802590182,0.18126207867173166,0.19320733324368988,0.5516217956589763,0.3810446553758211,0.8802425312449904,0.12426736269767358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.48099655e-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=6.887240240486287,0.5987427947387446,0.3490949802590182,0.18126207867173166,0.19320733324368988,0.5516217956589763,0.3810446553758211,0.8802425312449904,0.12426736269767358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034738353411378586 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8912,0.59857499,0.84787031,0.18114492,0.69366452,0.55155793,0.88059858,0.88026739,0.62466975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89119e+00 7.89770e-07 -2.06244e+00] (Cartesian), [-0.9999942 -0.99999406 -0.49999618] (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=6.891230443637898,0.5985740235913815,0.8478741290676375,0.1811448512050001,0.6936683413333773,0.551557861406484,0.8806024019414675,0.8802673265452678,0.6246735762664335 --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=6.891230443637898,0.5985740235913815,0.8478741290676375,0.1811448512050001,0.6936683413333773,0.551557861406484,0.8806024019414675,0.8802673265452678,0.6246735762664335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003471881953451828 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8962,0.59831501,0.84641753,0.18100432,0.69427596,0.55149746,0.87991707,0.88031343,0.62522408 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58171e-05 9.16040e-07 -8.76132e-06] (Cartesian), [-2.37029962e-06 -2.21691699e-06 -2.12340015e-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=6.896164423850283,0.5983152749921188,0.3464154088265152,0.8189956000270636,0.6942738369487633,0.44850246705534547,0.8799149479593589,0.11968649789390962,0.6252219553715563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.74097819e-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=6.896164423850283,0.5983152749921188,0.3464154088265152,0.8189956000270636,0.6942738369487633,0.44850246705534547,0.8799149479593589,0.11968649789390962,0.6252219553715563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034688677846970153 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9042,0.59779554,0.84419006,0.81921629,0.19539419,0.44855927,0.37849454,0.11958109,0.12627087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03800e-06 1.53229e-07 -2.06365e+00] (Cartesian), [-3.07996317e-07 -2.82369347e-07 -5.00001256e-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=6.904195568511782,0.5977944268190214,0.8441888027919757,0.8192162801207628,0.1953929374345611,0.4485592610206998,0.378493279661551,0.1195810803015796,0.1262696166405779 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.49862392e-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=6.904195568511782,0.5977944268190214,0.8441888027919757,0.8192162801207628,0.1953929374345611,0.4485592610206998,0.378493279661551,0.1195810803015796,0.1262696166405779 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033303562731640075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2385,0.58611591,0.81701338,0.82987927,0.22259954,0.45434597,0.33486765,0.12076883,0.1517513 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25212e-05 5.08684e-07 -2.12129e+00] (Cartesian), [-1.77038618e-06 -1.68923953e-06 -4.99996148e-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=7.2384708996788385,0.5861200162401293,0.8170172282752821,0.8298792295551145,0.22260339266300244,0.4543459286609183,0.33487150428831947,0.12076879268391959,0.15175515334456757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.63763876e-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=7.2384708996788385,0.5861200162401293,0.8170172282752821,0.8298792295551145,0.22260339266300244,0.4543459286609183,0.33487150428831947,0.12076879268391959,0.15175515334456757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033296706688447026 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2404,0.58603116,0.31697485,0.82992991,0.7225985,0.45438884,0.83489941,0.87924313,0.15173342 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.24040e+00 1.07356e-07 -2.12156e+00] (Cartesian), [-0.99999961 -0.99999959 -0.50000587] (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=7.240402921876004,0.5860268008847503,0.8169689785392888,0.17007008595030146,0.7225926310610067,0.5456111561215662,0.8348935391510293,0.12075686489500247,0.15172754836756885 --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=7.240402921876004,0.5860268008847503,0.8169689785392888,0.17007008595030146,0.7225926310610067,0.5456111561215662,0.8348935391510293,0.12075686489500247,0.15172754836756885 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033289778607467936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2424,0.58592456,0.81693924,0.82998114,0.22259662,0.45443227,0.33493184,0.12074504,0.15171475 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.94375e-05 8.12520e-07 -2.12174e+00] (Cartesian), [-2.74863754e-06 -2.61909166e-06 -4.99993741e-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=7.242354924526784,0.5859327750946393,0.8169455035200088,0.8299810777026433,0.22260287987387795,0.4544322004320475,0.3349380989478541,0.12074497053474724,0.1517210040082153 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.69172277e-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=7.242354924526784,0.5859327750946393,0.8169455035200088,0.8299810777026433,0.22260287987387795,0.4544322004320475,0.3349380989478541,0.12074497053474724,0.1517210040082153 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033282775865826186 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2443,0.5858399,0.8169067,0.830033,0.22259385,0.45447627,0.33496499,0.12073333,0.15169522 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.24429e+00 4.31867e-07 -4.24400e+00] (Cartesian), [-0.99999486 -0.99999479 -0.99999954] (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=7.244327488841289,0.5858379500133891,0.3169071598904467,0.1699669621172283,0.22259431073592184,0.5455236942177674,0.3349654492257952,0.8792666325462346,0.15169568487548224 --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=7.244327488841289,0.5858379500133891,0.3169071598904467,0.1699669621172283,0.22259431073592184,0.5455236942177674,0.3349654492257952,0.8792666325462346,0.15169568487548224 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033275695134616337 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2463,0.58574721,0.31687737,0.83008552,0.72259013,0.45452088,0.83499889,0.87927823,0.15167481 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.24629e+00 4.12530e-07 -2.12226e+00] (Cartesian), [-0.99999568 -0.99999561 -0.50000508] (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=7.246321558686477,0.5857422778012207,0.8168722928733045,0.16991445037597558,0.7225850543208632,0.5454790844748904,0.8349938160896091,0.1207217380113627,0.15166972744954865 --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=7.246321558686477,0.5857422778012207,0.8168722928733045,0.16991445037597558,0.7225850543208632,0.5454790844748904,0.8349938160896091,0.1207217380113627,0.15166972744954865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033268533460704113 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2483,0.58565457,0.31685141,0.83013871,0.72258542,0.45456613,0.8350336,0.87928964,0.15165346 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.24828e+00 6.59232e-07 -2.12252e+00] (Cartesian), [-0.99999205 -0.99999194 -0.50000965] (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=7.2483380170178355,0.585645711784011,0.8168417601811404,0.16986123791447805,0.7225757734233311,0.5454338194769063,0.8350239545628648,0.12071030495956012,0.1516438084373688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.13678426e-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=7.2483380170178355,0.585645711784011,0.8168417601811404,0.16986123791447805,0.7225757734233311,0.5454338194769063,0.8350239545628648,0.12071030495956012,0.1516438084373688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033261287219086126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2504,0.58554011,0.81682903,0.83019262,0.22257965,0.45461204,0.33506916,0.12069912,0.15163113 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.44765e-06 3.20356e-07 -2.12268e+00] (Cartesian), [-1.32856631e-06 -1.27754617e-06 -4.99989888e-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=7.250377768070766,0.5855482292382131,0.816839145024864,0.8301925896322914,0.22258976684106724,0.4546120109348149,0.3350792727975893,0.12069909140929819,0.15164124128181378 --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=7.250377768070766,0.5855482292382131,0.816839145024864,0.8301925896322914,0.22258976684106724,0.4546120109348149,0.3350792727975893,0.12069909140929819,0.15164124128181378 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033253952292135644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2524,0.58544758,0.31681044,0.16975273,0.22257276,0.54534136,0.33510562,0.87931194,0.15160776 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25238e+00 7.26128e-07 -4.24588e+00] (Cartesian), [-0.99999151 -0.9999914 -0.99998575] (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=7.252441975546199,0.5854497749561719,0.31682469273159497,0.16975267283776985,0.22258701411379667,0.545341298456128,0.33511987373367225,0.8793118829734952,0.15162201644647677 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.91996114e-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=7.252441975546199,0.5854497749561719,0.31682469273159497,0.16975267283776985,0.22258701411379667,0.545341298456128,0.33511987373367225,0.8793118829734952,0.15162201644647677 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033246525086386893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2545,0.58534703,0.31679585,0.83030271,0.72256467,0.45470598,0.83514304,0.8793228,0.1515833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25449e+00 5.95523e-07 -2.12318e+00] (Cartesian), [-0.99999431 -0.99999422 -0.49999031] (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=7.254531607628073,0.5853503100214567,0.8168055434337891,0.16969724708997155,0.7225743610209328,0.5452939679170751,0.8351527285220235,0.12067715448433446,0.1515929954566968 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.45171513e-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=7.254531607628073,0.5853503100214567,0.8168055434337891,0.16969724708997155,0.7225743610209328,0.5452939679170751,0.8351527285220235,0.12067715448433446,0.1515929954566968 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033239001209553563 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2566,0.58526031,0.31678556,0.83035896,0.7225553,0.4547541,0.83518146,0.87933345,0.15155767 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25658e+00 7.97461e-07 -2.12352e+00] (Cartesian), [-0.9999907 -0.99999058 -0.50001042] (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=7.256647929867969,0.5852497685302828,0.8167751413183653,0.16964097513586993,0.7225448798093472,0.545245835345287,0.8351710473725344,0.12066648515027852,0.15154725781411837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.90842977e-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=7.256647929867969,0.5852497685302828,0.8167751413183653,0.16964097513586993,0.7225448798093472,0.545245835345287,0.8351710473725344,0.12066648515027852,0.15154725781411837 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033231375168327228 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2588,0.58515182,0.81677982,0.83041609,0.22254456,0.45480304,0.33522098,0.12065612,0.15153081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14100e-06 7.15060e-08 -2.12376e+00] (Cartesian), [-4.38404050e-07 -4.27029153e-07 -5.00006060e-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=7.258792457126268,0.5851480872317513,0.8167737567050981,0.8304160798248976,0.22253850029159072,0.45480303299711566,0.33521491956105876,0.12065611295948232,0.15152474960983997 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.35065573e-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=7.258792457126268,0.5851480872317513,0.8167737567050981,0.8304160798248976,0.22253850029159072,0.45480303299711566,0.33521491956105876,0.12065611295948232,0.15152474960983997 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033223642169344855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.261,0.58504338,0.31677893,0.83047412,0.72253236,0.45485285,0.83526166,0.87935408,0.15150263 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43507e-05 5.67021e-07 -2.73314e-06] (Cartesian), [-2.02150355e-06 -1.93133106e-06 -6.43395510e-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=7.260966578562552,0.5850451918686078,0.31677828684016385,0.8304740750622829,0.722531719788007,0.45485280071305967,0.8352610122729622,0.8793540346977369,0.15150198222679356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.91828074e-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=7.260966578562552,0.5850451918686078,0.31677828684016385,0.8304740750622829,0.722531719788007,0.45485280071305967,0.8352610122729622,0.8793540346977369,0.15150198222679356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033215797293191835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2632,0.58493501,0.81678326,0.83053311,0.2225186,0.45490357,0.33530356,0.12063598,0.15147304 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21964e-05 4.93612e-07 -2.12424e+00] (Cartesian), [-1.71844858e-06 -1.63997404e-06 -4.99994462e-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=7.263171646372464,0.5849410233016338,0.8167887938018743,0.8305330720031044,0.22252413783233793,0.45490352738225615,0.3353090982640836,0.12063593835939676,0.15147857995712233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.30638732e-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=7.263171646372464,0.5849410233016338,0.8167887938018743,0.8305330720031044,0.22252413783233793,0.45490352738225615,0.3353090982640836,0.12063593835939676,0.15147857995712233 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003320783301429092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2654,0.58484048,0.8167932,0.83059312,0.22250315,0.45495527,0.3353468,0.1206263,0.15144194 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.26540e+00 1.31165e-07 -1.28952e-05] (Cartesian), [-9.99998664e-01 -9.99998643e-01 -3.03482921e-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=7.265409783859999,0.5848354804094458,0.3167901647289142,0.16940686693300036,0.22250011276588344,0.5450447191805321,0.33534376167394897,0.8793736908882928,0.15143890910602775 --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=7.265409783859999,0.5848354804094458,0.3167901647289142,0.16940686693300036,0.22250011276588344,0.5450447191805321,0.33534376167394897,0.8793736908882928,0.15143890910602775 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033199743025943223 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2677,0.58472419,0.31680916,0.83065421,0.72248588,0.45500802,0.83539146,0.87938309,0.15140923 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.44503e-06 3.19143e-07 -4.24959e+00] (Cartesian), [-1.04975513e-06 -9.99049206e-07 -9.99992685e-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=7.2676827693646295,0.5847284780990236,0.31681647706856353,0.8306541870670162,0.7224931915599933,0.4550079911992072,0.8353987734628054,0.8793830655087654,0.15141654643563673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.02485668e-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=7.2676827693646295,0.5847284780990236,0.31681647706856353,0.8306541870670162,0.7224931915599933,0.4550079911992072,0.8353987734628054,0.8793830655087654,0.15141654643563673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003319151981813735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.27,0.58462173,0.31683165,0.83071645,0.72246664,0.45506188,0.83543765,0.87939217,0.15137478 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.07776e-06 8.48023e-08 -7.34554e-06] (Cartesian), [-4.30085802e-07 -4.16616564e-07 -1.72828810e-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=7.269992672795435,0.5846199265270703,0.3168299263324805,0.8307164402824244,0.7224649124710596,0.4550618683883304,0.8354359240166698,0.8793921633214411,0.1513730483272837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.61224761e-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=7.269992672795435,0.5846199265270703,0.3168299263324805,0.8307164402824244,0.7224649124710596,0.4550618683883304,0.8354359240166698,0.8793921633214411,0.1513730483272837 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033183154589756523 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2723,0.58451934,0.81686119,0.16922009,0.72244527,0.54488307,0.83548551,0.87940091,0.65133844 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.27228e+00 7.61493e-07 -2.12542e+00] (Cartesian), [-0.99999154 -0.99999142 -0.50001006] (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=7.272341991336366,0.5845097029998197,0.8168511252871551,0.1692200345104605,0.7224352089903618,0.5448830110502965,0.8354754502956376,0.8794008521650598,0.6513283800346417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.06636515e-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=7.272341991336366,0.5845097029998197,0.8168511252871551,0.1692200345104605,0.7224352089903618,0.5448830110502965,0.8354754502956376,0.8794008521650598,0.6513283800346417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003317463799571553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2747,0.58439523,0.81689844,0.16915533,0.72242158,0.54482673,0.83553517,0.87940929,0.65130007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.27469e+00 5.55223e-07 -2.12563e+00] (Cartesian), [-0.99999409 -0.999994 -0.49999091] (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=7.274733335931379,0.5843976835565816,0.816907535210762,0.16915528611100883,0.7224306686628059,0.5448266900877061,0.8355442578546277,0.8794092484612878,0.6513091577461005 --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=7.274733335931379,0.5843976835565816,0.816907535210762,0.16915528611100883,0.7224306686628059,0.5448266900877061,0.8355442578546277,0.8794092484612878,0.6513091577461005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003316595907038045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2772,0.58427692,0.31694405,0.83091084,0.72239535,0.45523099,0.83558678,0.87941727,0.15125947 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29498e-05 4.92323e-07 -4.25189e+00] (Cartesian), [-1.81857003e-06 -1.74045097e-06 -9.99990140e-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=7.277169757386655,0.5842837346360588,0.31695390497061826,0.8309108003345191,0.7224052093147433,0.45523094981405904,0.835596643184461,0.879417234606354,0.15126933324224434 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.04182287e-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=7.277169757386655,0.5842837346360588,0.31695390497061826,0.8309108003345191,0.7224052093147433,0.45523094981405904,0.835596643184461,0.879417234606354,0.15126933324224434 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033157106207616534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2797,0.58415869,0.8169989,0.83097852,0.22236633,0.45529021,0.33564053,0.12057517,0.15121646 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.94068e-05 7.29621e-07 -2.12623e+00] (Cartesian), [-2.72376203e-06 -2.60802937e-06 -4.99990722e-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=7.279654642376301,0.5841676729879369,0.817008175927112,0.8309784607411277,0.2223756129874892,0.45529015383895094,0.3356498101300782,0.12057511334233847,0.15122573376516457 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.06772166e-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=7.279654642376301,0.5841676729879369,0.817008175927112,0.8309784607411277,0.2223756129874892,0.45529015383895094,0.3356498101300782,0.12057511334233847,0.15122573376516457 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033148065602637373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2822,0.58405427,0.31706388,0.83104783,0.72233426,0.45535106,0.83569662,0.8794319,0.15117078 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59829e-06 1.56702e-07 -1.71411e-05] (Cartesian), [-5.06545571e-07 -4.81698122e-07 -4.03020406e-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=7.2821916828184134,0.5840493510873993,0.3170598542726415,0.8310478191772263,0.7223302263907063,0.455351049908241,0.8356925917595364,0.8794318887400293,0.15116675096484666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.18136906e-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=7.2821916828184134,0.5840493510873993,0.3170598542726415,0.8310478191772263,0.7223302263907063,0.455351049908241,0.8356925917595364,0.8794318887400293,0.15116675096484666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033138820802336177 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2848,0.58392818,0.31714016,0.83111892,0.72229878,0.4554137,0.8357553,0.87943846,0.15112216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23036e-06 2.77228e-07 -2.48113e-06] (Cartesian), [-8.77227964e-07 -8.33284966e-07 -5.83274585e-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=7.28478562454468,0.5839285242136377,0.3171395757877513,0.8311189013705342,0.7222981954318803,0.45541368059056386,0.8357547132623253,0.8794384383812377,0.15112157634744006 --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=7.28478562454468,0.5839285242136377,0.3171395757877513,0.8311189013705342,0.7222981954318803,0.45541368059056386,0.8357547132623253,0.8794384383812377,0.15112157634744006 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033129354224733466 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2874,0.58380218,0.817229,0.83119195,0.22225952,0.4554783,0.33581683,0.12055557,0.15107028 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.28738e+00 6.10056e-07 -4.25438e+00] (Cartesian), [-0.99999163 -0.99999154 -0.99998484] (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=7.28744132392471,0.5838049740254108,0.31724416018557866,0.16880799667383506,0.22227467474161755,0.5445216511462977,0.3358319849731386,0.8794443863423798,0.15108543787570472 --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=7.28744132392471,0.5838049740254108,0.31724416018557866,0.16880799667383506,0.22227467474161755,0.5445216511462977,0.3358319849731386,0.8794443863423798,0.15108543787570472 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033119643919121175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2902,0.58367397,0.31733194,0.83126712,0.72221601,0.45554507,0.83588154,0.87944976,0.15101475 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50401e-05 6.00086e-07 -4.25509e+00] (Cartesian), [-2.11059144e-06 -2.01554288e-06 -9.99994871e-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=7.2901649981459995,0.5836783974613186,0.3173370704738503,0.8312670750295109,0.7222211403388046,0.4555450215138006,0.8358866707429518,0.8794497172889981,0.15101988243412512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.42402156e-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=7.2901649981459995,0.5836783974613186,0.3173370704738503,0.8312670750295109,0.7222211403388046,0.4555450215138006,0.8358866707429518,0.8794497172889981,0.15101988243412512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00331096644559568 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.293,0.58354587,0.8174509,0.83134466,0.22216771,0.45561426,0.33594983,0.12054563,0.15095512 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.54085e-05 5.23983e-07 -2.12790e+00] (Cartesian), [-2.15427119e-06 -2.07130856e-06 -5.00000263e-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=7.292963747672622,0.5835484598205699,0.8174506365626479,0.8313446136335515,0.22216744854000448,0.4556142156852654,0.33594956318366753,0.1205455883458617,0.1509548543788073 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.75941961e-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=7.292963747672622,0.5835484598205699,0.8174506365626479,0.8313446136335515,0.22216744854000448,0.4556142156852654,0.33594956318366753,0.1205455883458617,0.1509548543788073 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033099385149106837 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2958,0.58341786,0.3175881,0.83142483,0.72211395,0.45568617,0.83602216,0.87945815,0.15089082 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.29578e+00 7.45558e-07 -2.12825e+00] (Cartesian), [-0.99999099 -0.99999087 -0.4999995 ] (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=7.295846202158678,0.5834147463736293,0.8175886002586665,0.16857511118481194,0.7221144474883183,0.5443137744802546,0.8360226594522411,0.12054179003101187,0.15089131619327079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.85126411e-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=7.295846202158678,0.5834147463736293,0.8175886002586665,0.16857511118481194,0.7221144474883183,0.5443137744802546,0.8360226594522411,0.12054179003101187,0.15089131619327079 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033088768709689667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2988,0.58327396,0.81774643,0.83150798,0.22205389,0.45576116,0.33609909,0.12053901,0.15082116 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.29879e+00 3.12763e-07 -4.25719e+00] (Cartesian), [-0.99999552 -0.99999547 -0.99998974] (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=7.298822869074749,0.58327675051434,0.31775669305738674,0.16849199102983659,0.22206415164224236,0.5442388128235992,0.33610935621891347,0.8794609636249069,0.15083142071188793 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.85643195e-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=7.298822869074749,0.58327675051434,0.31775669305738674,0.16849199102983659,0.22206415164224236,0.5442388128235992,0.33610935621891347,0.8794609636249069,0.15083142071188793 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003307776903839742 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3019,0.5831359,0.31792947,0.83159453,0.7219865,0.4558397,0.83618135,0.87946273,0.15074528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.30190e+00 4.75205e-08 -2.12900e+00] (Cartesian), [-0.99999909 -0.99999908 -0.50000129] (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=7.301906655924974,0.5831338572447455,0.8179281767649589,0.16840546161139358,0.7219852098769901,0.5441602938005959,0.8361800614885007,0.12053726221349507,0.1507439827603787 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.55048801e-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=7.301906655924974,0.5831338572447455,0.8179281767649589,0.16840546161139358,0.7219852098769901,0.5441602938005959,0.8361800614885007,0.12053726221349507,0.1507439827603787 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003306632700445324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3051,0.58298997,0.81814185,0.83168502,0.22191045,0.45592238,0.33626984,0.1205368,0.15066205 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.30509e+00 2.84107e-07 -1.10598e-05] (Cartesian), [-9.99996708e-01 -9.99996663e-01 -2.59694464e-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=7.305114213635726,0.5829852570649933,0.3181392548151962,0.1683149621821741,0.2219078542933559,0.5440776008418158,0.336267241090894,0.8794631814686775,0.15065945108142742 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.88370857e-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=7.305114213635726,0.5829852570649933,0.3181392548151962,0.1683149621821741,0.2219078542933559,0.5440776008418158,0.336267241090894,0.8794631814686775,0.15065945108142742 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033054365514328158 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3085,0.58282821,0.81838977,0.83178013,0.22182396,0.45600996,0.33636573,0.12053786,0.15057001 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39167e-05 4.72440e-07 -2.12980e+00] (Cartesian), [-1.94151015e-06 -1.86686704e-06 -5.00000800e-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=7.308467253992544,0.5828298926098012,0.8183889712234591,0.8317800891824971,0.221823164745804,0.45600991878909003,0.3363649256826342,0.12053781995595066,0.15056920710305643 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -1.0163274e-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=7.308467253992544,0.5828298926098012,0.8183889712234591,0.8317800891824971,0.221823164745804,0.45600991878909003,0.3363649256826342,0.12053781995595066,0.15056920710305643 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033041780277993497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.312,0.58267232,0.31868179,0.83188081,0.72172463,0.45610349,0.8364706,0.87945922,0.15046713 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.13769e-06 1.14604e-07 -1.96979e-05] (Cartesian), [-3.01402915e-07 -2.83304804e-07 -4.62342813e-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=7.311995152035555,0.5826663299701252,0.3186771634813479,0.8318808039934259,0.7217200048527852,0.45610348024254144,0.8364659737535298,0.8794592078768017,0.15046251002564381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.34817723e-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=7.311995152035555,0.5826663299701252,0.3186771634813479,0.8318808039934259,0.7217200048527852,0.45610348024254144,0.8364659737535298,0.8794592078768017,0.15046251002564381 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033028424597438236 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3157,0.58250065,0.31903018,0.83198841,0.72160899,0.45620446,0.83658668,0.87945395,0.15035055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.31568e+00 6.50642e-07 -2.13072e+00] (Cartesian), [-0.99999195 -0.99999185 -0.50000897] (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=7.315739268424122,0.5824925368092968,0.8190212030686226,0.16801154165992363,0.7216000219019965,0.5437954870147944,0.8365777110321859,0.12054599547961344,0.15034157707848372 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.08197774e-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=7.315739268424122,0.5824925368092968,0.8190212030686226,0.16801154165992363,0.7216000219019965,0.5437954870147944,0.8365777110321859,0.12054599547961344,0.15034157707848372 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003301407742531734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3198,0.58229733,0.81945379,0.83210492,0.22147182,0.45631512,0.33671731,0.12055437,0.15021589 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.61916e-05 5.71050e-07 -2.13113e+00] (Cartesian), [-2.25708102e-06 -2.16699725e-06 -4.99990944e-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=7.319761993761366,0.5823054359628539,0.8194628501309411,0.8321048735419319,0.2214808781765618,0.4563150794256947,0.33672636370203013,0.12055432703610605,0.15022494909010464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.68069573e-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=7.319761993761366,0.5823054359628539,0.8194628501309411,0.8321048735419319,0.2214808781765618,0.4563150794256947,0.33672636370203013,0.12055432703610605,0.15022494909010464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003299835056369206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3242,0.5820977,0.81998532,0.83223388,0.22130392,0.45643979,0.33686824,0.12056688,0.15005568 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05085e-05 3.75212e-07 -2.13170e+00] (Cartesian), [-1.46434625e-06 -1.40519181e-06 -5.00000586e-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=7.324175353366786,0.5820989804244865,0.8199847351135121,0.832233850107655,0.2213033379617153,0.4564397617489851,0.33686765844678046,0.12056685302236364,0.15005509402279849 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06335845e-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=7.324175353366786,0.5820989804244865,0.8199847351135121,0.832233850107655,0.2213033379617153,0.4564397617489851,0.33686765844678046,0.12056685302236364,0.15005509402279849 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032980520069058814 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3292,0.58186432,0.32068835,0.83238188,0.72108786,0.4565863,0.83705005,0.87941423,0.1498556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.63223e-06 2.54570e-07 -9.74917e-06] (Cartesian), [-7.88519387e-07 -7.48412331e-07 -2.28608142e-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=7.329187021739473,0.5818622022770336,0.3206860650078913,0.8323818644013464,0.7210855708322002,0.4565862820465568,0.8370477646859993,0.8794142136415296,0.14985331042729166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.94241666e-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=7.329187021739473,0.5818622022770336,0.3206860650078913,0.8323818644013464,0.7210855708322002,0.4565862820465568,0.8370477646859993,0.8794142136415296,0.14985331042729166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032958835290307705 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3353,0.58157131,0.3217224,0.83256489,0.72078081,0.45677333,0.83728764,0.8793836,0.14958038 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.89313e-07 -2.90908e-08 -2.13301e+00] (Cartesian), [-1.05315067e-07 -1.09894453e-07 -5.00004617e-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=7.335298152678815,0.5815688086150402,0.8217177863222993,0.16743511219541385,0.7207761885289747,0.5432266690568174,0.8372830219276908,0.12061639916164585,0.14957575848135596 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.25227711e-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=7.335298152678815,0.5815688086150402,0.8217177863222993,0.16743511219541385,0.7207761885289747,0.5432266690568174,0.8372830219276908,0.12061639916164585,0.14957575848135596 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003292406286448371 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3452,0.58107335,0.8239363,0.16713282,0.72015535,0.5429004,0.83771211,0.87931302,0.6490434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.73600e-05 6.35797e-07 -4.26810e+00] (Cartesian), [-2.41343676e-06 -2.31348588e-06 -9.99997621e-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=7.345159353131326,0.5810779517508712,0.3239386778387452,0.8328671325950456,0.7201577253674158,0.45709954684416704,0.8377144866105639,0.12068693146458416,0.6490457786867916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.73408567e-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=7.345159353131326,0.5810779517508712,0.3239386778387452,0.8328671325950456,0.7201577253674158,0.45709954684416704,0.8377144866105639,0.12068693146458416,0.6490457786867916 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