INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585687379774276,0.5687910712904753,1.0695619168595116,0.22082113641566603,0.8748194591755256,0.862038564723703,0.9332537300561174,0.43426518949255954,0.16400726746356442 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.006589964594427691 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 0.0005747365559004539 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=AB2_oP12_62_c_2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585687379774276,0.5687910712904753,1.0695619168595116,0.22082113641566603,0.8748194591755256,0.862038564723703,0.9332537300561174,0.43426518949255954,0.16400726746356442 --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 0.0042322311465351654 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586,0.5679198,1.0695668,0.22092459,0.87486734,0.86208086,0.93316571,0.43462679,0.16397316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58598 -3.17239 -5.97458] (Cartesian), [-0.9999885 -0.9999871 -0.99998873] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58604423102998,0.5679208399051797,1.0695667745927457,0.22093609023686644,0.8748786065095855,0.8620923590554552,0.9331769788680007,0.4346382872192005,0.16398442149048442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58604423102998,0.5679208399051797,1.0695667745927457,0.22093609023686644,0.8748786065095855,0.8620923590554552,0.9331769788680007,0.4346382872192005,0.16398442149048442 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004232432489027986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5861,0.56782012,1.0695655,0.22093727,0.87487433,0.8620859,0.93315609,0.43467126,0.16396995 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.17655e-06 -1.01145e-05 -5.97470e+00] (Cartesian), [-9.26686012e-07 -3.18882345e-06 -9.99999919e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586088417199238,0.5678140547609578,1.0695678334340224,0.22093634454500832,0.8748744088534877,0.8620849772314625,0.9331561725917026,0.4346703302161634,0.16397002776884806 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586088417199238,0.5678140547609578,1.0695678334340224,0.22093634454500832,0.8748744088534877,0.8620849772314625,0.9331561725917026,0.4346703302161634,0.16397002776884806 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004232658506634174 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5861,0.56769481,1.0695834,0.22095158,0.87488214,0.86209159,0.93314528,0.43472128,0.16396624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58608e+00 -1.58560e+00 -1.75668e-05] (Cartesian), [-9.99989603e-01 -4.99997207e-01 -2.94016759e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586138080764948,0.5676941150059913,1.069569238152395,0.2790588222946635,0.37487920144865594,0.6379188029919522,0.4331423381252284,0.06528912060267977,0.6639633032149546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586138080764948,0.5676941150059913,1.069569238152395,0.2790588222946635,0.37487920144865594,0.6379188029919522,0.4331423381252284,0.06528912060267977,0.6639633032149546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004232911794401761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5862,0.56755934,1.0695643,0.22096761,0.87489092,0.86209792,0.93313311,0.43477751,0.16396206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71195e-06 -6.05501e-07 -5.97479e+00] (Cartesian), [-4.85473653e-07 -1.90979803e-07 -9.99993276e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586193982087833,0.5675595178524663,1.0695708377772568,0.22096712719107714,0.8748976436159,0.8620974377088757,0.9331398349227862,0.43477702057240153,0.16396878534239345 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586193982087833,0.5675595178524663,1.0695708377772568,0.22096712719107714,0.8748976436159,0.8620974377088757,0.9331398349227862,0.43477702057240153,0.16396878534239345 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004233196120238195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5863,0.56740598,1.069563,0.22098571,0.87490072,0.86210505,0.93311944,0.43484077,0.16395723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.91896e-05 -2.87923e-06 -5.97490e+00] (Cartesian), [-3.43514456e-06 -9.08363706e-07 -9.99998479e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586256901300008,0.5674082959619128,1.069572916843029,0.22098227318520225,0.8749022456238631,0.8621016197387426,0.9331209594173355,0.43483733518105594,0.16395875580983033 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586256901300008,0.5674082959619128,1.069572916843029,0.22098227318520225,0.8749022456238631,0.8621016197387426,0.9331209594173355,0.43483733518105594,0.16395875580983033 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004233515052203653 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5863,0.56724487,1.0695809,0.22100609,0.87491169,0.86211305,0.93310406,0.43491195,0.16395169 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58629e+00 -5.01970e-06 -1.76658e-07] (Cartesian), [-9.99993244e-01 -1.58411127e-06 -2.95661961e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5863277418837844,0.5672384587659526,1.0695754979406484,0.22101284389609965,0.8749116650344795,0.8621198076711858,0.933104034601751,0.4349187056301793,0.16395166519864257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5863277418837844,0.5672384587659526,1.0695754979406484,0.22101284389609965,0.8749116650344795,0.8621198076711858,0.933104034601751,0.4349187056301793,0.16395166519864257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004233872835757004 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5864,0.56705571,1.0695797,0.22102906,0.87492396,0.86212202,0.93308678,0.43499206,0.16394531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.5864 -1.58391 -5.9751 ] (Cartesian), [-0.99999865 -0.50000956 -0.99999955] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5864075282191346,0.5670476800739319,1.0695787357554007,0.2789722907826122,0.37492440811430106,0.6378793245284813,0.43308722754746043,0.0650092827987796,0.6639457659573469 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5864075282191346,0.5670476800739319,1.0695787357554007,0.2789722907826122,0.37492440811430106,0.6378793245284813,0.43308722754746043,0.0650092827987796,0.6639457659573469 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004234274144647192 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5865,0.56683075,1.0695784,0.22105496,0.87493766,0.86213209,0.93306733,0.43508226,0.16393795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09283e-06 -3.16660e+00 -5.97519e+00] (Cartesian), [-1.95619888e-07 -9.99995851e-01 -9.99994733e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586497424769424,0.5668333660176336,1.069582785029315,0.22105475948271192,0.8749429239994422,0.8621318904604212,0.9330725950421126,0.4350820665119508,0.16394321558938874 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586497424769424,0.5668333660176336,1.069582785029315,0.22105475948271192,0.8749429239994422,0.8621318904604212,0.9330725950421126,0.4350820665119508,0.16394321558938874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042347242401882795 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5866,0.56658791,1.0695951,0.22108417,0.87495295,0.86214337,0.93304545,0.43518385,0.16392942 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.76236e-07 -1.58264e+00 -1.90969e-05] (Cartesian), [-1.03146123e-07 -4.99992826e-01 -3.19594229e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5865987505462575,0.5665925832238117,1.0695878622260948,0.278915725108523,0.3749497579170442,0.637856525500625,0.4330422498422739,0.06481604392026541,0.6639262283634104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5865987505462575,0.5665925832238117,1.0695878622260948,0.278915725108523,0.3749497579170442,0.637856525500625,0.4330422498422739,0.06481604392026541,0.6639262283634104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004235229006101163 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5867,0.56632717,1.0695939,0.22111715,0.87497002,0.86215603,0.93302082,0.43529833,0.16391953 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58669e+00 -5.34341e-06 -5.97549e+00] (Cartesian), [-9.99995882e-01 -1.68887958e-06 -9.99995642e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586713007507766,0.5663220256253677,1.0695942380921626,0.2211212705957304,0.8749743791129729,0.8621601437336763,0.9330251762200641,0.43530244639518245,0.1639238910323777 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586713007507766,0.5663220256253677,1.0695942380921626,0.2211212705957304,0.8749743791129729,0.8621601437336763,0.9330251762200641,0.43530244639518245,0.1639238910323777 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004235795005179893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5868,0.56603064,1.0696105,0.22115441,0.87498905,0.86217021,0.93299309,0.43542738,0.16390802 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79338 -1.58116 -2.98785] (Cartesian), [-0.49999267 -0.50001061 -0.50000011] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586841896391606,0.5660179706098732,1.0696022496486368,0.2788529226962755,0.6250108414955995,0.6378371169487265,0.5670067981469975,0.06457994899384634,0.33609186654766265 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586841896391606,0.5660179706098732,1.0696022496486368,0.2788529226962755,0.6250108414955995,0.6378371169487265,0.5670067981469975,0.06457994899384634,0.33609186654766265 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423642960519141 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587,0.56567031,1.069608,0.22119652,0.87501023,0.86218611,0.93296186,0.43557296,0.16389458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.63473e-06 -1.58019e+00 -5.97589e+00] (Cartesian), [-1.00854533e-06 -4.99992756e-01 -9.99996545e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586987369472656,0.5656762010653584,1.0696123427270672,0.27880247071989395,0.3750136856172892,0.6378128791140631,0.4329653160425204,0.06442603319852247,0.6638980379044201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.586987369472656,0.5656762010653584,1.0696123427270672,0.27880247071989395,0.3750136856172892,0.6378128791140631,0.4329653160425204,0.06442603319852247,0.6638980379044201 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004237140949372334 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5872,0.5652921,1.0696234,0.22124417,0.87503379,0.86220393,0.93292667,0.43573727,0.16387885 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.15282e-05 -7.00466e-06 -1.94817e-05] (Cartesian), [-3.85316195e-06 -2.21780715e-06 -3.25990409e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587151609763311,0.5652919811510922,1.069625067114379,0.22124031451782522,0.8750305278925974,0.8622000765877342,0.9329234120344869,0.43573341285740286,0.1638755850987368 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587151609763311,0.5652919811510922,1.069625067114379,0.22124031451782522,0.8750305278925974,0.8622000765877342,0.9329234120344869,0.43573341285740286,0.1638755850987368 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004237938085796586 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5873,0.56487033,1.0696401,0.22129812,0.87505994,0.86222389,0.932887,0.43592285,0.16386036 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58728e+00 -9.26159e-06 -5.97638e+00] (Cartesian), [-9.99989806e-01 -2.93453906e-06 -9.99989037e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587336959802029,0.5648599630084705,1.0696411482392645,0.22130830997955497,0.875070907992517,0.8622340802953627,0.932897959518324,0.43593304171918024,0.16387132353831602 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587336959802029,0.5648599630084705,1.0696411482392645,0.22130830997955497,0.875070907992517,0.8622340802953627,0.932897959518324,0.43593304171918024,0.16387132353831602 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004238831211350638 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5875,0.56438479,1.0696734,0.22135928,0.87508893,0.86224624,0.93284225,0.43613262,0.16383857 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58748e+00 -8.44603e-06 -7.80491e-06] (Cartesian), [-9.99988109e-01 -2.67833215e-06 -1.30587136e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587546442164184,0.5643740526637399,1.0696614794806283,0.22137116797460754,0.8750876204053668,0.8622581302960564,0.9328409455539588,0.43614450915300895,0.16383726161630618 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587546442164184,0.5643740526637399,1.0696614794806283,0.22137116797460754,0.8750876204053668,0.8622581302960564,0.9328409455539588,0.43614450915300895,0.16383726161630618 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004239831627076625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5878,0.5638176,1.0696875,0.2214287,0.87512095,0.86227127,0.93279178,0.43636994,0.16381279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.38264e-06 -3.15049e+00 -8.87147e-06] (Cartesian), [-1.32121086e-06 -9.99982492e-01 -1.48422321e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587783296548703,0.563827369716204,1.0696872374810114,0.22142737392414746,0.8751194651453473,0.8622699438752326,0.9327902919881397,0.43636862064446036,0.16381130273432465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587783296548703,0.563827369716204,1.0696872374810114,0.22142737392414746,0.8751194651453473,0.8622699438752326,0.9327902919881397,0.43636862064446036,0.16381130273432465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004240951805195563 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5881,0.56321469,1.0697017,0.22150757,0.87515627,0.86229925,0.93273476,0.43663873,0.16378218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19099e-05 -1.57366e+00 -5.97758e+00] (Cartesian), [-3.92084837e-06 -5.00009861e-01 -9.99988396e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5880508373678435,0.5632121149008003,1.0697199324325601,0.27848850693993055,0.37516787396558904,0.6376968255942885,0.432746364677274,0.06335734742013455,0.6637937797542657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5880508373678435,0.5632121149008003,1.0697199324325601,0.27848850693993055,0.37516787396558904,0.6376968255942885,0.432746364677274,0.06335734742013455,0.6637937797542657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004242205124292886 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5884,0.56252237,1.0697516,0.2215973,0.87519507,0.86233054,0.93267033,0.43694338,0.1637457 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.09885e-05 -1.05348e-05 -5.97820e+00] (Cartesian), [-3.75575777e-06 -3.35123463e-06 -9.99999251e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.588352942859981,0.5625195662544884,1.0697614380414349,0.22159354825182365,0.8751958172418801,0.8623267866720219,0.9326710804426819,0.4369396275038673,0.1637464521469003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.588352942859981,0.5625195662544884,1.0697614380414349,0.22159354825182365,0.8751958172418801,0.8623267866720219,0.9326710804426819,0.4369396275038673,0.1637464521469003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004243203074333165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5887,0.56174066,1.0698195,0.2216996,0.8752375,0.86236549,0.93259745,0.43728939,0.1637021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.61944e-06 -1.56970e+00 -1.58740e-05] (Cartesian), [-4.68703406e-07 -5.00001626e-01 -2.65501866e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5886941884732115,0.5617394129749592,1.069814433213585,0.2782999282995904,0.3752348418257374,0.6376340408264143,0.4325947984488949,0.0627101454534793,0.6636994418570197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5886941884732115,0.5617394129749592,1.069814433213585,0.2782999282995904,0.3752348418257374,0.6376340408264143,0.4325947984488949,0.0627101454534793,0.6636994418570197 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004242031171163098 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5891,0.56085953,1.069886,0.22181635,0.87528362,0.86240447,0.93251497,0.43768262,0.16364976 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.43991e-06 -1.56735e+00 -2.05361e-05] (Cartesian), [-1.68899212e-06 -5.00001039e-01 -3.43432859e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58907877969038,0.560860493955565,1.069882033632752,0.2781819610034275,0.3752801892542279,0.637593838119721,0.4325115381433826,0.06231568764057216,0.6636463232713536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58907877969038,0.560860493955565,1.069882033632752,0.2781819610034275,0.3752801892542279,0.637593838119721,0.4325115381433826,0.06231568764057216,0.6636463232713536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042407409067214364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5895,0.55987119,1.0699705,0.22194984,0.87533338,0.86244789,0.93242153,0.43813032,0.16358672 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58949e+00 -3.82762e-07 -5.98060e+00] (Cartesian), [-9.99996191e-01 -1.22311684e-07 -9.99999777e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589511292744772,0.5598697849524767,1.0699685576707232,0.22195364818576202,0.8753336082115131,0.8624516977026975,0.9324217514840283,0.4381341315975218,0.1635869457583201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589511292744772,0.5598697849524767,1.0699685576707232,0.22195364818576202,0.8753336082115131,0.8624516977026975,0.9324217514840283,0.4381341315975218,0.1635869457583201 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004239326098301131 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.59,0.55874776,1.0700716,0.22210274,0.87538651,0.86249614,0.93231558,0.43864086,0.16351055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.96609e-06 -1.56169e+00 -5.98168e+00] (Cartesian), [-3.51715837e-07 -4.99992837e-01 -9.99989894e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589995659371975,0.5587526244601034,1.070079624084932,0.27789690502766673,0.3753966137936655,0.6375035066423449,0.43232568454127396,0.06135878565438535,0.6635206524402255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589995659371975,0.5587526244601034,1.070079624084932,0.27789690502766673,0.3753966137936655,0.6375035066423449,0.43232568454127396,0.06135878565438535,0.6635206524402255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042377828834920545 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5905,0.55749933,1.0702263,0.2222782,0.87544242,0.86254962,0.93219535,0.43922407,0.16341817 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59048 -1.55835 -5.98309] (Cartesian), [-0.99999024 -0.50000307 -0.99999561] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.590534583838365,0.5574924611182773,1.0702225681885207,0.2777315591755172,0.3754468115731433,0.6374601485688753,0.4321997391803083,0.06078569416335422,0.6634225632650477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.590534583838365,0.5574924611182773,1.0702225681885207,0.2777315591755172,0.3754468115731433,0.6374601485688753,0.4321997391803083,0.06078569416335422,0.6634225632650477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042361113770324945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5911,0.5560802,1.0704155,0.22247992,0.87549998,0.8626086,0.93205886,0.43989174,0.16330583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59109e+00 -9.59281e-06 -6.93689e-06] (Cartesian), [-9.99993283e-01 -3.08543578e-06 -1.15908761e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.591127554207462,0.5560705966434354,1.0704075029358318,0.22248663565255988,0.8754988247308364,0.8626153140700796,0.9320577009049877,0.4398984566672439,0.1633046682491872 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.591127554207462,0.5560705966434354,1.0704075029358318,0.22248663565255988,0.8754988247308364,0.8626153140700796,0.9320577009049877,0.4398984566672439,0.1633046682491872 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004234318181639219 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5918,0.55445474,1.0706392,0.22271224,0.87555741,0.86267327,0.93190389,0.4406577,0.16316868 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.41241e-05 -3.10039e+00 -5.98679e+00] (Cartesian), [-2.52587369e-06 -9.99981345e-01 -9.99996030e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.591768120915292,0.5544664537210799,1.070647716118171,0.2227097115523884,0.8755613811561092,0.8626707403899565,0.9319078583420324,0.44065517856136527,0.1631726492725789 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.591768120915292,0.5544664537210799,1.070647716118171,0.2227097115523884,0.8755613811561092,0.8626707403899565,0.9319078583420324,0.44065517856136527,0.1631726492725789 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004232420013940409 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5924,0.55266075,1.0709713,0.22298026,0.87561167,0.86274343,0.9317281,0.44153869,0.1630007 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59238e+00 -1.54535e+00 -5.67240e-06] (Cartesian), [-9.99989550e-01 -4.99999432e-01 -9.47090957e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.592438443702971,0.5526575821585519,1.070961715321885,0.27703018792472656,0.37561072559009556,0.6372670157239393,0.431727156502848,0.05847175971475771,0.6629997520116517 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.592438443702971,0.5526575821585519,1.070961715321885,0.27703018792472656,0.37561072559009556,0.6372670157239393,0.431727156502848,0.05847175971475771,0.6629997520116517 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004230448653914144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5931,0.55062488,1.0713737,0.22329015,0.87565778,0.86281821,0.93152938,0.44255617,0.16279379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79655e+00 -7.22132e-06 -2.99614e+00] (Cartesian), [-5.00000233e-01 -2.34483479e-06 -4.99997229e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593097393638526,0.5506199721374242,1.0713765170507539,0.22328992111138168,0.12434498974051245,0.8628179742026496,0.06847338991424845,0.44255593558030837,0.8372089819388804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593097393638526,0.5506199721374242,1.0713765170507539,0.22328992111138168,0.12434498974051245,0.8628179742026496,0.06847338991424845,0.44255593558030837,0.8372089819388804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004228460327395088 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5937,0.54833116,1.0719202,0.22364974,0.87568747,0.86289509,0.93130639,0.44373954,0.16253647 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92535e-05 -8.41376e-06 -5.99599e+00] (Cartesian), [-3.44202393e-06 -2.74317041e-06 -9.99993509e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593656643091473,0.5483293935183449,1.0719336742476857,0.22364630205922653,0.8756939565027033,0.8628916504910693,0.9313128824470627,0.44373609891943344,0.16254296221472098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593656643091473,0.5483293935183449,1.0719336742476857,0.22364630205922653,0.8756939565027033,0.8628916504910693,0.9313128824470627,0.44373609891943344,0.16254296221472098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004226550185510601 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5939,0.5457552,1.0727042,0.22407091,0.87568544,0.86296726,0.93106109,0.44513938,0.16220896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59389 -3.05289 -6.00058] (Cartesian), [-0.99999609 -0.99998079 -0.99999075] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5939118731037745,0.545762736278207,1.0727082653677473,0.224074816091981,0.8756946875810816,0.8629711715399366,0.9310703413852659,0.4451432883671931,0.16221820963999778 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5939118731037745,0.545762736278207,1.0727082653677473,0.224074816091981,0.8756946875810816,0.8629711715399366,0.9310703413852659,0.4451432883671931,0.16221820963999778 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004224901516912901 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5932,0.54289137,1.0739112,0.22458607,0.87561375,0.86301089,0.93080753,0.44690651,0.16175469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59318 -1.51825 -6.00658] (Cartesian), [-0.99998859 -0.50000101 -0.99999103] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.59324381182538,0.5428860226648556,1.0739088191367332,0.27542534263890683,0.37562271687006854,0.6370005190322492,0.4308164985796856,0.053104897075471724,0.6617636524989718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.59324381182538,0.5428860226648556,1.0739088191367332,0.27542534263890683,0.37562271687006854,0.6370005190322492,0.4308164985796856,0.053104897075471724,0.6617636524989718 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042758450045149625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3698,0.56836381,1.1270438,0.23246757,0.87346599,0.85754165,0.93417827,0.46838984,0.15675794 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.36979e+00 -1.12044e-05 -1.56333e-06] (Cartesian), [-9.99995042e-01 -3.67122037e-06 -2.58316418e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.369816625469033,0.5683537040569819,1.127039653093872,0.23247253126940226,0.8734657357649276,0.8575466086628243,0.9341780096018448,0.46839479989509103,0.15675768649241473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.369816625469033,0.5683537040569819,1.127039653093872,0.23247253126940226,0.8734657357649276,0.8575466086628243,0.9341780096018448,0.46839479989509103,0.15675768649241473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004275041215054165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3647,0.56761795,1.1269409,0.23220611,0.87313195,0.8574355,0.93425463,0.46840077,0.1568866 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.36469e+00 -1.24882e-05 -2.20721e-06] (Cartesian), [-9.99992812e-01 -4.10114768e-06 -3.65087884e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.364728559083754,0.5676056169366739,1.1269340007701414,0.23221329726364615,0.8731315846351706,0.8574426894418674,0.9342542678744916,0.46840795324746454,0.1568862382210463 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.364728559083754,0.5676056169366739,1.1269340007701414,0.23221329726364615,0.8731315846351706,0.8574426894418674,0.9342542678744916,0.46840795324746454,0.1568862382210463 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004274181458504988 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3592,0.5667637,1.126866,0.2319224,0.87277274,0.85732012,0.93432886,0.46842405,0.15702553 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.13759e-06 -1.51871e+00 -7.32199e-06] (Cartesian), [-1.70503543e-06 -5.00006965e-01 -1.21243382e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.359178947454464,0.5667617594379641,1.1268674368721734,0.26807589635332163,0.37277152642122724,0.6426781759458853,0.43432765031986476,0.03157424507958062,0.6570243188263358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.359178947454464,0.5667617594379641,1.1268674368721734,0.26807589635332163,0.37277152642122724,0.6426781759458853,0.43432765031986476,0.03157424507958062,0.6570243188263358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004273287622923834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3531,0.56582167,1.1268237,0.23161479,0.87238376,0.85719613,0.93440315,0.4684656,0.15716633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.30480e-06 -1.51444e+00 -4.36037e-06] (Cartesian), [-8.04171018e-07 -4.99989360e-01 -7.22874170e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3530902054866525,0.56583101329403,1.126823964750019,0.26838440174905687,0.3723830390642755,0.6428030692324054,0.43440242990026157,0.031533597546158365,0.6571656073928533 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3530902054866525,0.56583101329403,1.126823964750019,0.26838440174905687,0.3723830390642755,0.6428030692324054,0.43440242990026157,0.031533597546158365,0.6571656073928533 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00427236046375506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3464,0.56480997,1.1268143,0.23128284,0.87196402,0.8570637,0.93447617,0.46852889,0.15730665 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.34639e+00 -1.50985e+00 -3.88992e-06] (Cartesian), [-9.99994756e-01 -5.00000516e-01 -6.45695084e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.346418034977493,0.5648074775912747,1.1268089210484291,0.26872239954598065,0.37196337023751624,0.6429415420663751,0.4344755204449231,0.03147635188290332,0.6573060028030842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.346418034977493,0.5648074775912747,1.1268089210484291,0.26872239954598065,0.37196337023751624,0.6429415420663751,0.4344755204449231,0.03147635188290332,0.6573060028030842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004271958864475873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3345,0.56576999,1.1267785,0.23076182,0.87167387,0.85693745,0.93480762,0.46832829,0.15744361 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.3345 -1.50905 -6.01078] (Cartesian), [-0.99999869 -0.49999774 -0.99999097] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.334506982708402,0.5657718037673406,1.1267834725566233,0.2692394910940905,0.37168290362234635,0.6430638567567308,0.43481665291185734,0.031673019891080845,0.6574526476761766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.334506982708402,0.5657718037673406,1.1267834725566233,0.2692394910940905,0.37168290362234635,0.6430638567567308,0.43481665291185734,0.031673019891080845,0.6574526476761766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004271675678848179 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.32,0.5675188,1.1267481,0.23015596,0.87141495,0.85680133,0.93525632,0.46802905,0.15757926 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71778e-05 -3.01919e+00 -1.93571e-05] (Cartesian), [-3.22893365e-06 -9.99985147e-01 -3.22927411e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.319960667857777,0.5675295428539293,1.1267484314477438,0.23015273190590024,0.8714117202520839,0.8567981015471875,0.9352530870729545,0.46802582178488383,0.15757602638914525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.319960667857777,0.5675295428539293,1.1267484314477438,0.23015273190590024,0.8714117202520839,0.8567981015471875,0.9352530870729545,0.46802582178488383,0.15757602638914525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004271319275496309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3042,0.56941669,1.1267109,0.22952853,0.87113759,0.85664989,0.93573813,0.46773037,0.15771055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.90444e-05 -7.97522e-06 -5.97628e+00] (Cartesian), [-3.59046723e-06 -2.64056690e-06 -9.99990650e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.304156471543263,0.5694153485934207,1.126726919132157,0.2295249410827671,0.8711469435060488,0.8566463043226287,0.9357474762096398,0.46772678138208557,0.15771990285311843 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.304156471543263,0.5694153485934207,1.126726919132157,0.2295249410827671,0.8711469435060488,0.8566463043226287,0.9357474762096398,0.46772678138208557,0.15771990285311843 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004270897173485632 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2869,0.57143127,1.1267662,0.22890342,0.87085154,0.85648624,0.93624509,0.46744755,0.15783092 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.28688e+00 -3.02110e+00 -2.11660e-05] (Cartesian), [-9.99988454e-01 -9.99999372e-01 -3.55309882e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.286941045609433,0.5714271963102633,1.1267486268629503,0.22891496639667697,0.8708479890834702,0.856497786453629,0.9362415403700541,0.46745909236912375,0.15782737007837144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.286941045609433,0.5714271963102633,1.1267486268629503,0.22891496639667697,0.8708479890834702,0.856497786453629,0.9362415403700541,0.46745909236912375,0.15782737007837144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042704699674437 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2679,0.57356822,1.1269007,0.22836245,0.87059884,0.85632661,0.93674755,0.46722216,0.15792289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.20039e-06 -3.02149e+00 -5.93638e+00] (Cartesian), [-7.97357125e-07 -9.99983282e-01 -9.99990087e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.267890466917396,0.5735769437410483,1.126910076101348,0.22836165473050274,0.8706087514801868,0.8563258135311391,0.936757462987174,0.46722136376755863,0.15793280490445727 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.267890466917396,0.5735769437410483,1.126910076101348,0.22836165473050274,0.8706087514801868,0.8563258135311391,0.936757462987174,0.46722136376755863,0.15793280490445727 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291401745620286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1861,0.58255722,1.1451572,0.23839641,0.87669042,0.8582761,0.93356578,0.47162821,0.15719196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.59306e+00 -1.04447e-05 -2.96945e+00] (Cartesian), [-5.00004242e-01 -3.45718405e-06 -5.00000688e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1860760037086076,0.5825518595524137,1.1451609694550173,0.23839217315694405,0.12330889626751684,0.858271859468938,0.06643352755483622,0.47162396859999856,0.8428073523358672 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1860760037086076,0.5825518595524137,1.1451609694550173,0.23839217315694405,0.12330889626751684,0.858271859468938,0.06643352755483622,0.47162396859999856,0.8428073523358672 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004293034788477984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1599,0.5852439,1.1470377,0.23867221,0.87685925,0.85820857,0.9338408,0.47160146,0.1575059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.15990e+00 -3.61072e-07 -1.79830e-06] (Cartesian), [-9.99998617e-01 -1.19568241e-07 -3.03838960e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.159907138027277,0.5852428104890685,1.147035339101515,0.23867359057742776,0.8768589495319872,0.8582099529186822,0.9338404928227142,0.471602838944885,0.15750559309797296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.159907138027277,0.5852428104890685,1.147035339101515,0.23867359057742776,0.8768589495319872,0.8582099529186822,0.9338404928227142,0.471602838944885,0.15750559309797296 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294143340866014 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1341,0.587211,1.1487895,0.2389426,0.8769365,0.85810973,0.93404832,0.47156141,0.15787497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.13408 -3.0148 -5.89798] (Cartesian), [-0.99998852 -0.99999353 -0.99999018] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.134138953828303,0.5872103475013392,1.1487881377322178,0.23895408618128622,0.8769463203519492,0.8581212142623351,0.9340581389082301,0.4715728922906206,0.15788478820903773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.134138953828303,0.5872103475013392,1.1487881377322178,0.23895408618128622,0.8769463203519492,0.8581212142623351,0.9340581389082301,0.4715728922906206,0.15788478820903773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284825012265202 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1272,0.58236464,1.1467663,0.23938945,0.87609632,0.85772099,0.9337725,0.47138222,0.15840943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.12720e+00 -1.51998e-07 -5.87968e+00] (Cartesian), [-9.99997780e-01 -5.09052654e-08 -9.99990692e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.127211381176526,0.5823632287088832,1.1467704945678094,0.23939167282651597,0.8761056317745095,0.8577232120952183,0.9337818037889949,0.4713844438276382,0.15841873710026677 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.127211381176526,0.5823632287088832,1.1467704945678094,0.23939167282651597,0.8761056317745095,0.8577232120952183,0.9337818037889949,0.4713844438276382,0.15841873710026677 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004280332574989041 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1193,0.57681714,1.1463091,0.23892971,0.87491036,0.85750292,0.93350874,0.47132279,0.15890164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.91650e-05 -1.47645e+00 -5.86829e+00] (Cartesian), [-3.74370865e-06 -4.99998442e-01 -9.99995511e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.119255209759246,0.5768239866049184,1.146322287386263,0.26106654564790155,0.3749148450245201,0.6424933358765994,0.4335132295093733,0.028673470774742915,0.6589061294162524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.119255209759246,0.5768239866049184,1.146322287386263,0.26106654564790155,0.3749148450245201,0.6424933358765994,0.4335132295093733,0.028673470774742915,0.6589061294162524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428083645424027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0959,0.57620832,1.1480798,0.23872724,0.87449722,0.85736653,0.93352507,0.47136326,0.15924139 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.09588e+00 -5.40265e-06 -2.09330e-05] (Cartesian), [-9.99988261e-01 -1.83996520e-06 -3.57801280e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.095939820494569,0.5761995766665244,1.1480618690506401,0.23873897920633702,0.874493639472264,0.857378269755583,0.9335214892173211,0.4713749953515747,0.15923780978283664 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.095939820494569,0.5761995766665244,1.1480618690506401,0.23873897920633702,0.874493639472264,0.857378269755583,0.9335214892173211,0.4713749953515747,0.15923780978283664 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004283431060254214 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0756,0.57406021,1.1493222,0.23895826,0.87454288,0.85741276,0.93310211,0.47123527,0.1593327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.10655e-05 -2.91370e+00 -5.83348e+00] (Cartesian), [-4.15038706e-06 -9.99996293e-01 -9.99990158e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.075550708092374,0.5740679125178981,1.1493407802353366,0.23895410793609462,0.8745527234559978,0.857408608343349,0.9331119533236429,0.4712311180020414,0.15934254601135622 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.075550708092374,0.5740679125178981,1.1493407802353366,0.23895410793609462,0.8745527234559978,0.857408608343349,0.9331119533236429,0.4712311180020414,0.15934254601135622 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286056958135525 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0552,0.57180725,1.1506765,0.23914029,0.87490497,0.85742526,0.93232313,0.47117965,0.1594314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74364e-06 -1.44531e+00 -5.81689e+00] (Cartesian), [-7.40553586e-07 -5.00007169e-01 -9.99996204e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.055191240914451,0.571803996920952,1.1506809145125994,0.2608589695553414,0.3749087620903113,0.6425739996404514,0.43232692522684,0.02881961119142451,0.6594351972272552 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.055191240914451,0.571803996920952,1.1506809145125994,0.2608589695553414,0.3749087620903113,0.6425739996404514,0.43232692522684,0.02881961119142451,0.6594351972272552 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286836091505448 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0307,0.57057666,1.1519073,0.23939342,0.8748909,0.85746307,0.93201298,0.47101813,0.15962823 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.03069 -2.87039 -5.79489] (Cartesian), [-0.9999929 -0.99997977 -0.99999457] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0307257247235935,0.5705832964824401,1.1519056695503376,0.23940052070886764,0.874896330437168,0.8574701681586343,0.9320184097938888,0.4710252332756737,0.15963365993883016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0307257247235935,0.5705832964824401,1.1519056695503376,0.23940052070886764,0.874896330437168,0.8574701681586343,0.9320184097938888,0.4710252332756737,0.15963365993883016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286842346711676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0035,0.56988108,1.1530529,0.23974923,0.87465133,0.85753064,0.93200431,0.47076174,0.15985479 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.00350e+00 -1.42571e+00 -1.38478e-05] (Cartesian), [-9.99999684e-01 -5.00007830e-01 -2.40026902e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.003501578754883,0.5698759766506646,1.1530464972899155,0.2602510823915989,0.3746489289090671,0.6424696706545698,0.43200191392625165,0.02923858026193593,0.6598523883764909 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.003501578754883,0.5698759766506646,1.1530464972899155,0.2602510823915989,0.3746489289090671,0.6424696706545698,0.43200191392625165,0.02923858026193593,0.6598523883764909 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004287188389844804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9752,0.56910275,1.1543054,0.24010671,0.87445639,0.85759179,0.93194921,0.47049684,0.16007129 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.97518 -2.83139 -5.7429 ] (Cartesian), [-0.99998863 -0.99998332 -0.9999984 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.975236564348311,0.5691060483605168,1.154298718266831,0.24011807908224903,0.8744579892816309,0.8576031627563745,0.931950813162135,0.4705082099867086,0.16007288539921616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.975236564348311,0.5691060483605168,1.154298718266831,0.24011807908224903,0.8744579892816309,0.8576031627563745,0.931950813162135,0.4705082099867086,0.16007288539921616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004287976072277185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9463,0.56816206,1.1556921,0.24042998,0.87435973,0.85764379,0.93176433,0.47024419,0.16027522 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06802e-05 -1.40516e+00 -9.35600e-06] (Cartesian), [-2.15924108e-06 -5.00009352e-01 -1.63670035e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.946274919727166,0.5681583574956418,1.1556938068405784,0.25956786176572955,0.374358097339909,0.6423540491927109,0.4317626890269679,0.029753649151566197,0.6602735821311851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.946274919727166,0.5681583574956418,1.1556938068405784,0.25956786176572955,0.374358097339909,0.6423540491927109,0.4317626890269679,0.029753649151566197,0.6602735821311851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004289026341472199 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9165,0.56707007,1.1571646,0.24074487,0.8743166,0.85770607,0.93150004,0.46997966,0.16046671 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.04878e-06 -2.78800e+00 -5.68919e+00] (Cartesian), [-1.43370360e-06 -9.99997502e-01 -9.99994827e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9164834223379,0.5670733986128869,1.1571725030794535,0.2407434350749269,0.874321773483834,0.8577046392316707,0.9315052160981621,0.4699782262396637,0.16047188191183848 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9164834223379,0.5670733986128869,1.1571725030794535,0.2407434350749269,0.874321773483834,0.8577046392316707,0.9315052160981621,0.4699782262396637,0.16047188191183848 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004290244409957231 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8858,0.56588481,1.1586844,0.24107169,0.87429646,0.8577906,0.93119442,0.46968648,0.16064489 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13244e-05 -3.59600e-06 -5.66108e+00] (Cartesian), [-2.31783161e-06 -1.30064334e-06 -9.99988975e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.885773383852046,0.5658849487010448,1.1586993437944046,0.24106937182675647,0.8743074887989644,0.8577882807317612,0.9312054430578849,0.4696841599826569,0.16065591680900138 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.885773383852046,0.5658849487010448,1.1586993437944046,0.24106937182675647,0.8743074887989644,0.8577882807317612,0.9312054430578849,0.4696841599826569,0.16065591680900138 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291635012282016 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8542,0.56458325,1.1602736,0.24141028,0.87429855,0.85790092,0.93084563,0.46936213,0.16080796 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.85420e+00 -2.31339e-06 -2.38479e-06] (Cartesian), [-9.99998256e-01 -8.44120923e-07 -4.23421073e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.854208466598914,0.5645803589686207,1.160270498477624,0.241412025743041,0.8742981274205612,0.8579026607087716,0.9308452043405735,0.46936387843095373,0.16080753581675422 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.854208466598914,0.5645803589686207,1.160270498477624,0.241412025743041,0.8742981274205612,0.8579026607087716,0.9308452043405735,0.46936387843095373,0.16080753581675422 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004293208489873593 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8219,0.56313901,1.1618864,0.24175904,0.87432382,0.85804058,0.9304489,0.46900466,0.16095386 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37924e-05 -1.35770e+00 -2.25460e-05] (Cartesian), [-2.86038546e-06 -5.00000396e-01 -4.02431019e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.821867601619663,0.5631423496233369,1.161884003885565,0.2582380969090847,0.374319792958552,0.6419565547520785,0.43044488055562713,0.03099247600398569,0.6609498318092792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.821867601619663,0.5631423496233369,1.161884003885565,0.2582380969090847,0.374319792958552,0.6419565547520785,0.43044488055562713,0.03099247600398569,0.6609498318092792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294976582473758 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7888,0.56156031,1.1635483,0.24211662,0.8743735,0.85821361,0.92999896,0.46861193,0.16108052 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.78879e+00 -4.47042e-06 -4.31944e-06] (Cartesian), [-9.99991260e-01 -1.66237160e-06 -7.75205905e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.788831853790655,0.5615528406396678,1.1635385720296108,0.242125358164603,0.8743727282875047,0.8582223496232513,0.9299981817366811,0.4686206650132385,0.1610797441460663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.788831853790655,0.5615528406396678,1.1635385720296108,0.242125358164603,0.8743727282875047,0.8582223496232513,0.9299981817366811,0.4686206650132385,0.1610797441460663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042969504089187755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7552,0.55978718,1.1652296,0.24248171,0.87444879,0.85842466,0.92949014,0.4681813,0.16118573 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21013e-06 -2.66190e+00 -7.04543e-07] (Cartesian), [-1.30597010e-06 -9.99992830e-01 -1.27153211e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.75518543026173,0.5597929093890199,1.165232840318195,0.2424804071703095,0.8744486640753406,0.8584233568962611,0.9294900139274651,0.46817999305618674,0.1611856032435901 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.75518543026173,0.5597929093890199,1.165232840318195,0.2424804071703095,0.8744486640753406,0.8584233568962611,0.9294900139274651,0.46817999305618674,0.1611856032435901 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004299140551274235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.721,0.55784791,1.1669773,0.24285325,0.87455081,0.85867897,0.9289169,0.46770968,0.16126724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.72100e+00 -2.57818e-06 -2.05137e-05] (Cartesian), [-9.99997709e-01 -9.78960401e-07 -3.72349799e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.721010815213305,0.5578444476154818,1.1669651331853088,0.24285554109459562,0.8745470872308063,0.8586812587255488,0.9289131738461736,0.4677119709298587,0.1612635162731657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.721010815213305,0.5578444476154818,1.1669651331853088,0.24285554109459562,0.8745470872308063,0.8586812587255488,0.9289131738461736,0.4677119709298587,0.1612635162731657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301539012037633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6865,0.55568121,1.1686973,0.24323229,0.8746835,0.85898528,0.92827053,0.46719721,0.16132193 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15985e-05 -1.10538e-05 -5.47709e+00] (Cartesian), [-2.47488912e-06 -4.24467695e-06 -9.99996154e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.686472578545591,0.5556750267676716,1.1687065212995054,0.24322981375616393,0.8746873483758781,0.8589828079124291,0.9282743748754279,0.4671947388577298,0.16132577999322484 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.686472578545591,0.5556750267676716,1.1687065212995054,0.24322981375616393,0.8746873483758781,0.8589828079124291,0.9282743748754279,0.4671947388577298,0.16132577999322484 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004304188360988688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6514,0.55331728,1.1705293,0.24361422,0.87484321,0.85934418,0.92755201,0.46663213,0.16134931 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.65138e+00 -4.37524e-06 -1.20739e-05] (Cartesian), [-9.99985451e-01 -1.69999214e-06 -2.21760252e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.651447672689638,0.5533078465772046,1.1705116158723803,0.2436287640702064,0.8748409967094923,0.8593587298537031,0.9275497883175325,0.46664667736030774,0.1613470910110324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.651447672689638,0.5533078465772046,1.1705116158723803,0.2436287640702064,0.8748409967094923,0.8593587298537031,0.9275497883175325,0.46664667736030774,0.1613470910110324 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004307067869060302 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616,0.55073657,1.172357,0.24400446,0.87503092,0.85976225,0.9267617,0.46601412,0.16134876 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.61598 -2.5422 -5.41159] (Cartesian), [-0.99998529 -0.99999423 -0.99999591] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616047910974242,0.5507340278019206,1.1723474846432889,0.2440191727058254,0.8750350151143413,0.8597769637535582,0.9267657903771662,0.4660288305830562,0.16135285233905794 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616047910974242,0.5507340278019206,1.1723474846432889,0.2440191727058254,0.8750350151143413,0.8597769637535582,0.9267657903771662,0.4660288305830562,0.16135285233905794 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004310168894456702 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5803,0.54795537,1.1742026,0.24440552,0.87524895,0.86024543,0.92589852,0.46534076,0.16131968 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.5803 -2.50979 -5.3782 ] (Cartesian), [-0.9999995 -0.99998675 -0.99999989] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.580302309860202,0.547960173385712,1.1742021020578317,0.24440601975576004,0.8752490572682383,0.8602459338930983,0.9258986344985614,0.4653412627906528,0.16131978674084646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.580302309860202,0.547960173385712,1.1742021020578317,0.24440601975576004,0.8752490572682383,0.8602459338930983,0.9258986344985614,0.4653412627906528,0.16131978674084646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313485354595637 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5442,0.54500242,1.1760706,0.24482081,0.87549804,0.86079721,0.92496603,0.46460907,0.16126304 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.19568e-06 -2.47659e+00 -6.39313e-06] (Cartesian), [-2.02361778e-06 -9.99986185e-01 -1.19625518e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.544178296325951,0.5450103521425308,1.1760731639010704,0.24481879079212376,0.8754968412005129,0.860795189193621,0.9249648385805904,0.4646070506701243,0.16126184102525132 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.544178296325951,0.5450103521425308,1.1760731639010704,0.24481879079212376,0.8754968412005129,0.860795189193621,0.9249648385805904,0.4646070506701243,0.16126184102525132 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316997984317285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5076,0.54192919,1.1779439,0.24525479,0.87577922,0.86141768,0.92397257,0.46381895,0.16118207 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.5076 -1.2214 -5.30968] (Cartesian), [-0.99999969 -0.50000118 -0.99998869] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.50760138652089,0.5419277431388827,1.1779524458876582,0.2547455165129784,0.37579053765365744,0.6385826253540854,0.42398388509494644,0.03618135777403486,0.6611933887094104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.50760138652089,0.5419277431388827,1.1779524458876582,0.2547455165129784,0.37579053765365744,0.6385826253540854,0.42398388509494644,0.03618135777403486,0.6611933887094104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320670410869023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4704,0.53878848,1.1798273,0.24571106,0.8760943,0.86210083,0.92293198,0.46297458,0.16108332 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.47039e+00 -2.27602e-06 -5.27428e+00] (Cartesian), [-9.99991891e-01 -9.44959139e-07 -9.99988474e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.470426251142462,0.5387832796220804,1.1798295051833378,0.245719171014267,0.8761058236022841,0.8621089386053646,0.9229435077845247,0.46298268742919024,0.16109484589772105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.470426251142462,0.5387832796220804,1.1798295051833378,0.245719171014267,0.8761058236022841,0.8621089386053646,0.9229435077845247,0.46298268742919024,0.16109484589772105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004324458635075095 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4325,0.53565708,1.1816808,0.24619096,0.87644623,0.86283544,0.92185973,0.46208455,0.16097562 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04230e-05 -3.58401e-07 -5.23779e+00] (Cartesian), [-2.35150783e-06 -1.50950265e-07 -9.99992004e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.432475138541758,0.5356597610332527,1.1816945879699323,0.24618860503736872,0.8764542264257122,0.8628330847114523,0.9218677247170077,0.46208219447985033,0.1609836160569047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.432475138541758,0.5356597610332527,1.1816945879699323,0.24618860503736872,0.8764542264257122,0.8628330847114523,0.9218677247170077,0.46208219447985033,0.1609836160569047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004328317950594133 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3936,0.53263838,1.1835397,0.24669265,0.87683935,0.86360676,0.92076956,0.46116115,0.16086885 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16508e-05 -1.17010e+00 -1.34827e-05] (Cartesian), [-2.65178296e-06 -5.00002950e-01 -2.59284154e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.393572244926953,0.5326386055851776,1.183540498053317,0.25330469885216655,0.37683675909416436,0.6363905864622719,0.42076696386161516,0.038836197965238295,0.6608662593748926 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.393572244926953,0.5326386055851776,1.183540498053317,0.25330469885216655,0.37683675909416436,0.6363905864622719,0.42076696386161516,0.038836197965238295,0.6608662593748926 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043322081617514704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3536,0.52979144,1.1853638,0.24721114,0.87727965,0.86439925,0.91967025,0.46021859,0.16077271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.66269e-06 -1.15326e+00 -1.50401e-05] (Cartesian), [-1.98978567e-06 -5.00011068e-01 -2.91442777e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.353579448243256,0.5297868046759611,1.1853618718616044,0.25278686537390094,0.3772767401765833,0.6355987642344414,0.41966733804988476,0.039779424278007625,0.6607697971849396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.353579448243256,0.5297868046759611,1.1853618718616044,0.25278686537390094,0.3772767401765833,0.6355987642344414,0.41966733804988476,0.039779424278007625,0.6607697971849396 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004336096711979788 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3124,0.52715425,1.187158,0.2477388,0.87777539,0.86519875,0.91856367,0.45927166,0.16069605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.31239e+00 -1.92671e-06 -6.67027e-07] (Cartesian), [-9.99994174e-01 -8.47541698e-07 -1.30291470e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.312415123633003,0.5271506141461607,1.187153481324975,0.2477446267489929,0.8777752635674023,0.865204577791898,0.9185635396439706,0.4592774821811816,0.1606959192854882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.312415123633003,0.5271506141461607,1.187153481324975,0.2477446267489929,0.8777752635674023,0.865204577791898,0.9185635396439706,0.4592774821811816,0.1606959192854882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004339950192129481 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.2701,0.52474181,1.1888949,0.24826417,0.87833662,0.86599254,0.91744488,0.45833609,0.16064624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.85978e-05 -1.12034e+00 -1.00383e-06] (Cartesian), [-4.35540006e-06 -4.99986628e-01 -1.97732862e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.270055501974264,0.5247566282772143,1.1889067670793596,0.2517314769716985,0.37833642481542085,0.6340031023964809,0.41744468578780203,0.04165955424109091,0.6606460423891667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.270055501974264,0.5247566282772143,1.1889067670793596,0.2517314769716985,0.37833642481542085,0.6340031023964809,0.41744468578780203,0.04165955424109091,0.6606460423891667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004343728989719649 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.2265,0.52263102,1.1906069,0.24877179,0.87897445,0.86676772,0.91630449,0.45742883,0.16062966 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11325 -1.10446 -2.51604] (Cartesian), [-0.49999861 -0.5000137 -0.49999529] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.226511781723577,0.5226199789438035,1.1906100468431418,0.25122960412322226,0.621030262238857,0.6332336753253442,0.5837002184387616,0.04257256286058819,0.33937504605095015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.226511781723577,0.5226199789438035,1.1906100468431418,0.25122960412322226,0.621030262238857,0.6332336753253442,0.5837002184387616,0.04257256286058819,0.33937504605095015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004347384709436802 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.1818,0.52075661,1.1922617,0.24924163,0.87970505,0.86751149,0.91512554,0.45657016,0.16065268 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18179e+00 -6.90972e-06 -2.10375e-05] (Cartesian), [-9.99989418e-01 -3.17298421e-06 -4.21952184e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.181834251719248,0.5207457354173822,1.192241060899073,0.24925220960985284,0.8797008322781097,0.8675220750467822,0.9151213230868682,0.45658074279246796,0.16064845969117614 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.181834251719248,0.5207457354173822,1.192241060899073,0.24925220960985284,0.8797008322781097,0.8675220750467822,0.9151213230868682,0.45658074279246796,0.16064845969117614 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004350856624141575 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.1361,0.51913638,1.1937574,0.24964722,0.88055222,0.86820882,0.91388271,0.45578647,0.16072305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.29265e-06 -1.16529e-06 -4.93749e+00] (Cartesian), [-5.54303098e-07 -5.42703307e-07 -9.99993283e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.13609450658495,0.519135942549752,1.193764590356802,0.24964666591298634,0.8805589326649601,0.8682082700942435,0.9138894235367612,0.4557859116033276,0.16072976725265553 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.13609450658495,0.519135942549752,1.193764590356802,0.24964666591298634,0.8805589326649601,0.8682082700942435,0.9138894235367612,0.4557859116033276,0.16072976725265553 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004354060315473217 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.0894,0.51780212,1.1951142,0.2499514,0.8815527,0.86883835,0.91253895,0.45511568,0.16085234 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.47436e-05 -7.18110e-06 -4.88730e+00] (Cartesian), [-3.60535219e-06 -3.39135653e-06 -9.99998397e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.089364703127862,0.517799565181308,1.1951264285686125,0.24994779890720187,0.8815542983347706,0.868834744712554,0.9125405534362125,0.4551120737920529,0.16085394160803923 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.089364703127862,0.517799565181308,1.1951264285686125,0.24994779890720187,0.8815542983347706,0.868834744712554,0.9125405534362125,0.4551120737920529,0.16085394160803923 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004356878779505185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.0417,0.51676275,1.1962541,0.25010009,0.88276255,0.86936772,0.91104008,0.45461362,0.16105786 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04170e+00 -4.25870e-06 -7.79291e-06] (Cartesian), [-9.99997669e-01 -2.03903798e-06 -1.61180949e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.041709421928348,0.5167573305831662,1.19624701302879,0.7501024180867093,0.6172358417700847,0.3693700556178836,0.5889583032482046,0.9546159541127901,0.3389405281283442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.041709421928348,0.5167573305831662,1.19624701302879,0.7501024180867093,0.6172358417700847,0.3693700556178836,0.5889583032482046,0.9546159541127901,0.3389405281283442 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359149586761206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9932,0.51605229,1.1970099,0.25001605,0.88426226,0.86974757,0.90931088,0.45436038,0.16136372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75661e-05 -1.03036e+00 -3.81893e-06] (Cartesian), [-4.39904983e-06 -5.00010467e-01 -7.98957487e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9931577640103275,0.5160519532464707,1.1970204170517587,0.7499795468238066,0.11573694370057686,0.13024803240329352,0.0906883255567732,0.5456352237261919,0.8386354858351992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9931577640103275,0.5160519532464707,1.1970204170517587,0.7499795468238066,0.11573694370057686,0.13024803240329352,0.0906883255567732,0.5456352237261919,0.8386354858351992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360672466971474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9437,0.51575931,1.1973274,0.24960333,0.88615244,0.86991447,0.90725905,0.45445841,0.16179609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97186e+00 -1.11374e-05 -2.36096e+00] (Cartesian), [-5.00004284e-01 -5.47573451e-06 -5.00005177e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.94368621275356,0.5157498166725454,1.1973242421783665,0.24959905059035625,0.11384238465200447,0.8699101861119993,0.0927357740199497,0.45445412271490504,0.8381987296124971 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.94368621275356,0.5157498166725454,1.1973242421783665,0.24959905059035625,0.11384238465200447,0.8699101861119993,0.0927357740199497,0.45445412271490504,0.8381987296124971 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361304855232544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8933,0.51588627,1.1970565,0.24880451,0.88849372,0.8698353,0.90482806,0.45498056,0.16235715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.94666 -2.00849 -2.33023] (Cartesian), [-0.50000415 -0.99998365 -0.49999074] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8932876952410456,0.5158937639798735,1.1970721566526057,0.24880035643261644,0.11151553993956487,0.869831153432455,0.09518119800266778,0.4549764067173132,0.8376521128522545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8932876952410456,0.5158937639798735,1.1970721566526057,0.24880035643261644,0.11151553993956487,0.869831153432455,0.09518119800266778,0.4549764067173132,0.8376521128522545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361172229923599 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8422,0.51637083,1.1962938,0.24772597,0.89117812,0.86960409,0.90211064,0.45585016,0.16298403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92109 -1.98399 -2.29819] (Cartesian), [-0.49999493 -0.99997479 -0.49999416] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.842218934501005,0.5163786984192347,1.1962966667409538,0.24773103178997213,0.10882771824233783,0.8696091536241208,0.09789519969269023,0.455855223168266,0.8370218131656055 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.842218934501005,0.5163786984192347,1.1962966667409538,0.24773103178997213,0.10882771824233783,0.8696091536241208,0.09789519969269023,0.455855223168266,0.8370218131656055 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360599127651695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911,0.51697397,1.194983,0.24658288,0.8940223,0.8694148,0.8992749,0.45691922,0.16359087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89554 -1.9599 -2.26516] (Cartesian), [-0.49999467 -0.99999127 -0.50000372] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911204102568083,0.5169756930433645,1.1949729358123458,0.24658820977695473,0.10597397806458586,0.8694201298887934,0.10072137976539808,0.45692455389064945,0.8364054134428136 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911204102568083,0.5169756930433645,1.1949729358123458,0.24658820977695473,0.10597397806458586,0.8694201298887934,0.10072137976539808,0.45692455389064945,0.8364054134428136 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359853849483708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7408,0.51750962,1.1927663,0.24550826,0.89699518,0.86943226,0.89637806,0.45819104,0.1641363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25554e-06 -1.93590e+00 -1.91593e-05] (Cartesian), [-2.20690314e-06 -9.99994577e-01 -4.29402421e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7407803997346325,0.5175151413945324,1.19275963838336,0.24550605319333463,0.8969908876447201,0.8694300574801015,0.8963737682418063,0.458188835170128,0.16413200466309297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7407803997346325,0.5175151413945324,1.19275963838336,0.24550605319333463,0.8969908876447201,0.8694300574801015,0.8963737682418063,0.458188835170128,0.16413200466309297 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359249525595761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6919,0.5179176,1.1891709,0.24454746,0.90013996,0.86977537,0.89343532,0.45977426,0.16458042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.00017e-06 -9.56054e-01 -1.60824e-05] (Cartesian), [-2.16696310e-06 -5.00006653e-01 -3.66320001e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.691881056084119,0.5179155369462359,1.1891661213550209,0.25545037255228586,0.4001362957882324,0.630222465619894,0.3934316551812018,0.040223570265842445,0.6645767521564494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.691881056084119,0.5179155369462359,1.1891661213550209,0.25545037255228586,0.4001362957882324,0.630222465619894,0.3934316551812018,0.040223570265842445,0.6645767521564494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359330878332174 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6455,0.51814566,1.1831573,0.24366496,0.90365474,0.87057685,0.89039017,0.46198983,0.16486663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.24094e-07 -9.44455e-01 -1.63852e-05] (Cartesian), [-2.26057996e-07 -5.00008110e-01 -3.79888583e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.645498119829071,0.5181402654433604,1.1831467818557753,0.2563348099948415,0.4036509400023358,0.6294229191565246,0.39038636656748427,0.03800994129906221,0.6648628303253812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.645498119829071,0.5181402654433604,1.1831467818557753,0.2563348099948415,0.4036509400023358,0.6294229191565246,0.39038636656748427,0.03800994129906221,0.6648628303253812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361680317145246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6043,0.51813112,1.1720168,0.24272229,0.90812235,0.87214713,0.88703924,0.46569836,0.16482733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60429e+00 -1.18094e-05 -4.22430e+00] (Cartesian), [-9.99993083e-01 -6.32380120e-06 -9.99997704e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6043149306243625,0.518115867816224,1.1720145939037563,0.24272920608944348,0.9081246449496909,0.8721540511137329,0.8870415368823061,0.4657052726801034,0.16482962488656883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6043149306243625,0.518115867816224,1.1720145939037563,0.24272920608944348,0.9081246449496909,0.8721540511137329,0.8870415368823061,0.4657052726801034,0.16482962488656883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004362803041007785 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.5732,0.51760327,1.1510131,0.24136274,0.91476896,0.87509403,0.88291908,0.47257661,0.16390198 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.20420e-06 -9.24746e-01 -4.11279e+00] (Cartesian), [-2.29604959e-06 -4.99993916e-01 -9.99993168e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.573180672399045,0.5176101284196919,1.1510243888350873,0.25863496617637916,0.41477579486353044,0.6249036737280069,0.3829259083239851,0.027421089810119703,0.6639088148175532 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.573180672399045,0.5176101284196919,1.1510243888350873,0.25863496617637916,0.41477579486353044,0.6249036737280069,0.3829259083239851,0.027421089810119703,0.6639088148175532 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 0.004230582775515933 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5857,0.56879174,1.0695526,0.22082205,0.87480973,0.86203961,0.93324387,0.43426576,0.1639976 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.04231e-06 -2.03895e-06 -5.97418e+00] (Cartesian), [-1.08174885e-06 -6.41766145e-07 -9.99990815e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585686572716261,0.5687916471791836,1.0695614223996477,0.22082097324878358,0.8748189190781257,0.8620385278478504,0.9332530603019278,0.43426468046948585,0.16400679000886087 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585686572716261,0.5687916471791836,1.0695614223996477,0.22082097324878358,0.8748189190781257,0.8620385278478504,0.9332530603019278,0.43426468046948585,0.16400679000886087 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042289334823320595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5853,0.56965606,1.0695755,0.22072168,0.87475103,0.86199817,0.93332144,0.43391018,0.16401828 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58528e+00 -1.59084e+00 -1.12648e-05] (Cartesian), [-9.99989787e-01 -4.99991332e-01 -1.88567705e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5853370436471215,0.5696585778112442,1.0695640218824196,0.2792885333085071,0.3747491403785437,0.6380120388691553,0.4333195576935487,0.06610003661422237,0.6640163920386255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5853370436471215,0.5696585778112442,1.0695640218824196,0.2792885333085071,0.3747491403785437,0.6380120388691553,0.4333195576935487,0.06610003661422237,0.6640163920386255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004227276693166144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585,0.5705282,1.0695792,0.22062312,0.87469155,0.86195666,0.93339817,0.43355847,0.16403565 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83263e-06 -7.00391e-06 -2.02579e-05] (Cartesian), [-5.07185894e-07 -2.19808297e-06 -3.39126330e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584993656758321,0.5705238317512256,1.0695725003215235,0.2206226131069906,0.8746881577164924,0.8619561558650479,0.9333947812629835,0.43355795861922286,0.16403225629112161 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584993656758321,0.5705238317512256,1.0695725003215235,0.2206226131069906,0.8746881577164924,0.8619561558650479,0.9333947812629835,0.43355795861922286,0.16403225629112161 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004225616373777525 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5847,0.57138253,1.069583,0.22052659,0.87463105,0.86191513,0.9334743,0.4332112,0.16404947 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.90897e-05 -6.77312e-07 -7.95714e-06] (Cartesian), [-3.41824017e-06 -2.12257152e-07 -1.33212176e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584657319496424,0.571386411643135,1.0695880588844202,0.2205231760747377,0.8746297187667009,0.8619117080773586,0.9334729715259948,0.43320777952987344,0.16404813486974046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584657319496424,0.571386411643135,1.0695880588844202,0.2205231760747377,0.8746297187667009,0.8619117080773586,0.9334729715259948,0.43320777952987344,0.16404813486974046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004223950960890006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5843,0.57224719,1.0696238,0.22043192,0.87456976,0.86187349,0.93354973,0.43286803,0.16405991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58429e+00 -3.19560e+00 -2.18630e-05] (Cartesian), [-9.99993164e-01 -9.99995272e-01 -3.66027265e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584328175659227,0.5722470111340949,1.0696098308138262,0.22043875301589955,0.8745661045320108,0.8618803277861744,0.9335460651197027,0.43287486158157296,0.164056253358144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584328175659227,0.5722470111340949,1.0696098308138262,0.22043875301589955,0.8745661045320108,0.8618803277861744,0.9335460651197027,0.43287486158157296,0.164056253358144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00422228015481003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584,0.57310172,1.0696454,0.2203391,0.87450774,0.8618318,0.93362443,0.4325288,0.16406699 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58400e+00 -3.20019e+00 -1.66939e-05] (Cartesian), [-9.99998859e-01 -9.99988534e-01 -2.79495762e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584006371405832,0.573105845453552,1.0696376372052507,0.22034024086475856,0.8745049477306859,0.8618329458067993,0.933621630673191,0.43252993868738554,0.16406419239876469 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.584006371405832,0.573105845453552,1.0696376372052507,0.22034024086475856,0.8745049477306859,0.8618329458067993,0.933621630673191,0.43252993868738554,0.16406419239876469 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004220604254941234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5837,0.57395634,1.0696671,0.2202481,0.87444499,0.86179007,0.93369846,0.43219336,0.16407071 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56056e-06 -1.60239e+00 -5.97269e+00] (Cartesian), [-6.37671281e-07 -4.99991696e-01 -9.99995712e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583691949924057,0.573963115223313,1.0696714046437756,0.2797512652967056,0.37444927982749254,0.6382092928053831,0.43370274848517143,0.06780599734550052,0.6640749944891056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583691949924057,0.573963115223313,1.0696714046437756,0.2797512652967056,0.37444927982749254,0.6382092928053831,0.43370274848517143,0.06780599734550052,0.6640749944891056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004218922763001082 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5834,0.57481105,1.0697066,0.22015887,0.87438155,0.86174832,0.93377182,0.43186155,0.16407111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80786e-06 -3.20939e+00 -5.97260e+00] (Cartesian), [-1.21930698e-06 -9.99985502e-01 -9.99998660e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583384730953918,0.5748191616907723,1.069710989667397,0.2201576498078457,0.8743828884931624,0.8617470975666799,0.9337731624293606,0.43186032950528475,0.1640724514474734 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583384730953918,0.5748191616907723,1.069710989667397,0.2201576498078457,0.8743828884931624,0.8617470975666799,0.9337731624293606,0.43186032950528475,0.1640724514474734 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004217235529655437 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5831,0.57566585,1.0697462,0.2200714,0.87431746,0.86170653,0.9338445,0.43153326,0.16406822 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70748e-06 -1.60699e+00 -5.97248e+00] (Cartesian), [-1.20139313e-06 -4.99991063e-01 -9.99989962e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583085035697131,0.5756740990719527,1.069756221492238,0.27992739641305664,0.3743274974105828,0.6382922645869233,0.43385454204418417,0.06846554291531137,0.6640782553778966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.583085035697131,0.5756740990719527,1.069756221492238,0.27992739641305664,0.3743274974105828,0.6382922645869233,0.43385454204418417,0.06846554291531137,0.6640782553778966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004193320903187517 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6036,0.57982368,1.0589799,0.21763243,0.87463944,0.86317501,0.93258198,0.42463914,0.16469033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.60359e+00 -7.40416e-06 -9.82987e-06] (Cartesian), [-9.99993274e-01 -2.27885493e-06 -1.65651166e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.60362768873004,0.5798155297024693,1.0589708468856927,0.2176391574110026,0.8746377813508959,0.8631817386928828,0.9325803194219584,0.4246458623198097,0.16468866961944473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.60362768873004,0.5798155297024693,1.0589708468856927,0.2176391574110026,0.8746377813508959,0.8631817386928828,0.9325803194219584,0.4246458623198097,0.16468866961944473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004107720335445697 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6031,0.48192516,0.82856537,0.18762899,0.87915152,0.87720682,0.907442,0.37888656,0.1619849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.68894e-05 -1.59109e+00 -5.47109e+00] (Cartesian), [-2.55781361e-06 -4.99989923e-01 -9.99992977e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.603061277446381,0.48193466624707065,0.828574534420293,0.8123684478943307,0.12085550728117367,0.1227906187361194,0.09256502503181574,0.6211108791558317,0.8380221238454961 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.603061277446381,0.48193466624707065,0.828574534420293,0.8123684478943307,0.12085550728117367,0.1227906187361194,0.09256502503181574,0.6211108791558317,0.8380221238454961 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041079584318485214 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6039,0.48238162,0.82887385,0.18752204,0.87900123,0.87705915,0.90774415,0.37883489,0.16190866 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.60388e+00 -3.18560e+00 -1.63823e-05] (Cartesian), [-9.99989701e-01 -9.99997342e-01 -2.99287623e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.603948013921743,0.4823793981353013,0.8288624632980326,0.18753233431041405,0.8789982356810082,0.8770694462486359,0.9077411571627656,0.37884518960561087,0.16190566784822824 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.603948013921743,0.4823793981353013,0.8288624632980326,0.18753233431041405,0.8789982356810082,0.8770694462486359,0.9077411571627656,0.37884518960561087,0.16190566784822824 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108167640456747 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6049,0.48282336,0.829142,0.18741485,0.87884876,0.87691439,0.90804481,0.37878005,0.16182854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30245e+00 -1.04298e-05 -2.73820e+00] (Cartesian), [-4.99999176e-01 -3.27059781e-06 -4.99999654e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.604910882220537,0.48281624812598584,0.8291412089697996,0.6874156769944912,0.37884910237206926,0.3769152140037224,0.4080451568203167,0.8787808714082617,0.6618288913636667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.604910882220537,0.48281624812598584,0.8291412089697996,0.6874156769944912,0.37884910237206926,0.3769152140037224,0.4080451568203167,0.8787808714082617,0.6618288913636667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108354103443196 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6059,0.48324982,0.82942521,0.18730715,0.8786942,0.87677149,0.90834511,0.37872249,0.16174504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.60588e+00 -1.59615e+00 -2.14937e-05] (Cartesian), [-9.99991892e-01 -4.99999359e-01 -3.92288562e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.605933563470458,0.4832479864035134,0.8294139509722828,0.3127009536557832,0.37869027785330367,0.6232366164642318,0.40834118334898584,0.12128561827061324,0.6617411201302787 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.605933563470458,0.4832479864035134,0.8294139509722828,0.3127009536557832,0.37869027785330367,0.6232366164642318,0.40834118334898584,0.12128561827061324,0.6617411201302787 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108521440660662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.607,0.48368397,0.82968064,0.18719875,0.87853762,0.87662979,0.90864578,0.37866248,0.16165845 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.607 -1.59786 -5.48169] (Cartesian), [-0.99999917 -0.50001051 -0.99999477] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.607005516445894,0.48367642965235447,0.8296827730762387,0.8128020865167602,0.12146761055048882,0.12337104941103627,0.09135944786372496,0.6213383505068577,0.8383467781829097 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.607005516445894,0.48367642965235447,0.8296827730762387,0.8128020865167602,0.12146761055048882,0.12337104941103627,0.09135944786372496,0.6213383505068577,0.8383467781829097 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108672163006104 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6081,0.48410284,0.82995112,0.1870895,0.87837902,0.87648881,0.90894736,0.3786002,0.16156896 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.60809 -3.199 -5.4844 ] (Cartesian), [-0.99999555 -0.99999702 -0.99999943] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.608119415753627,0.4841028640000026,0.8299491559174936,0.68709394698682,0.6216215483505487,0.37649326542272754,0.5910532132273383,0.878604647534603,0.3384316070034967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.608119415753627,0.4841028640000026,0.8299491559174936,0.68709394698682,0.6216215483505487,0.37649326542272754,0.5910532132273383,0.878604647534603,0.3384316070034967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108807914962299 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6093,0.48452938,0.83020895,0.1869793,0.87821841,0.87634824,0.90925023,0.37853571,0.16147675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32477e-05 -1.60121e+00 -5.48710e+00] (Cartesian), [-2.00441210e-06 -5.00006558e-01 -9.99998273e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6092696297632685,0.48452827285236083,0.8302141965464557,0.8130186938139334,0.12178331498387251,0.12364975272596723,0.09075149203348731,0.6214622860303725,0.838524980754991 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6092696297632685,0.48452827285236083,0.8302141965464557,0.8130186938139334,0.12178331498387251,0.12364975272596723,0.09075149203348731,0.6214622860303725,0.838524980754991 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108930017268477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6105,0.48495575,0.83046668,0.18686807,0.87805579,0.87620784,0.90955469,0.37846912,0.16138185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.07505e-05 -9.76233e-06 -5.48978e+00] (Cartesian), [-3.13904376e-06 -3.04524579e-06 -9.99989006e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.610452597246387,0.48495332034997024,0.8304787416938567,0.686864927801853,0.6219552020481516,0.37620469916017907,0.5904563004969856,0.8784659821323468,0.33862914685630807 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.610452597246387,0.48495332034997024,0.8304787416938567,0.686864927801853,0.6219552020481516,0.37620469916017907,0.5904563004969856,0.8784659821323468,0.33862914685630807 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109039232775707 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6117,0.48538197,0.83073945,0.18675572,0.87789113,0.87606739,0.90986102,0.37840045,0.16128434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30587e+00 -9.74316e-06 -2.74630e+00] (Cartesian), [-5.00005674e-01 -3.03604587e-06 -5.00000209e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.611664972936731,0.4853786469150926,0.8307435001943076,0.6867500478055992,0.37789092494005927,0.3760617210291808,0.40986081190414625,0.8783947717628631,0.6612841328241195 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.611664972936731,0.4853786469150926,0.8307435001943076,0.6867500478055992,0.37789092494005927,0.3760617210291808,0.40986081190414625,0.8783947717628631,0.6612841328241195 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109136225848265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6129,0.48580804,0.83101211,0.18664222,0.8777244,0.87592676,0.91016943,0.3783297,0.16118429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.6129e+00 -1.6063e+00 -7.7120e-06] (Cartesian), [-9.99999371e-01 -5.00003063e-01 -1.40335983e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.612904157716269,0.4858047608082276,0.8310090446314488,0.8133584097289528,0.12227419204198386,0.12407386982178781,0.08982916873354108,0.6216709288335038,0.8388143109086925 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.612904157716269,0.4858047608082276,0.8310090446314488,0.8133584097289528,0.12227419204198386,0.12407386982178781,0.08982916873354108,0.6216709288335038,0.8388143109086925 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109221321759725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6142,0.4862266,0.83127211,0.1865275,0.87755558,0.87578579,0.91048012,0.37825687,0.1610817 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39486e-05 -1.60799e+00 -7.32883e-07] (Cartesian), [-2.10889709e-06 -4.99993676e-01 -1.33295119e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.614168164990707,0.4862320692396469,0.8312758567227743,0.8134703950173585,0.12244428977685806,0.12421209671932987,0.08951974376182603,0.6217410197316118,0.8389181704501145 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.614168164990707,0.4862320692396469,0.8312758567227743,0.8134703950173585,0.12244428977685806,0.12421209671932987,0.08951974376182603,0.6217410197316118,0.8389181704501145 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109294603271458 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6155,0.48666012,0.83153201,0.18641151,0.87738464,0.87564441,0.91079324,0.37818197,0.16097658 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.15767e-05 -4.01301e-06 -5.50098e+00] (Cartesian), [-3.26155947e-06 -1.24647615e-06 -9.99988247e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.615455024701176,0.4866610021200274,0.8315444109645732,0.1864082467094239,0.8773963932787563,0.8756411449994053,0.9108049904208317,0.3781787113155435,0.160988333136169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.615455024701176,0.4866610021200274,0.8315444109645732,0.1864082467094239,0.8773963932787563,0.8756411449994053,0.9108049904208317,0.3781787113155435,0.160988333136169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109356191810112 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6168,0.48709346,0.83180692,0.18629421,0.87721155,0.87550251,0.91110895,0.37810496,0.16086895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60936e-05 -1.61151e+00 -5.50389e+00] (Cartesian), [-2.43224662e-06 -5.00007518e-01 -9.99993920e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.616763240617958,0.4870918634973432,0.8318150826236614,0.8137033619604088,0.1227945252217939,0.12449506209385897,0.08889713142210942,0.6218926098417907,0.8391371336049622 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.616763240617958,0.4870918634973432,0.8318150826236614,0.8137033619604088,0.1227945252217939,0.12449506209385897,0.08889713142210942,0.6218926098417907,0.8391371336049622 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041094063135057425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6181,0.48752663,0.83208172,0.18617555,0.87703628,0.87536,0.9114274,0.37802582,0.16075878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.30905 -1.61325 -2.75338] (Cartesian), [-0.50000062 -0.50000234 -0.49999309] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.618091752146278,0.4875249539424689,0.8320882135811803,0.3138238311443957,0.6229706316175907,0.6246393772131515,0.588579514858806,0.12197355295803725,0.3392481288197813 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.618091752146278,0.4875249539424689,0.8320882135811803,0.3138238311443957,0.6229706316175907,0.6246393772131515,0.588579514858806,0.12197355295803725,0.3392481288197813 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109444612850713 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6194,0.48795963,0.83237151,0.18605548,0.87685879,0.87521682,0.91174873,0.37794452,0.16064606 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61938e+00 -1.61499e+00 -7.32981e-06] (Cartesian), [-9.99991018e-01 -4.99992978e-01 -1.33032620e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.619439455154762,0.4879605564599435,0.8323641338306924,0.8139534984729089,0.12313987666335091,0.12479215893503648,0.08824993715151774,0.6220644574237402,0.8393526048081323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.619439455154762,0.4879605564599435,0.8323641338306924,0.8139534984729089,0.12313987666335091,0.12479215893503648,0.08824993715151774,0.6220644574237402,0.8393526048081323 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00410947109859253 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6208,0.48840019,0.83264862,0.18593398,0.87667905,0.87507291,0.91207308,0.37786103,0.16053077 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62080e+00 -1.43590e-06 -1.46096e-05] (Cartesian), [-9.99999165e-01 -4.44056952e-07 -2.65013861e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.620805526289631,0.48839891483194897,0.8326431333701362,0.1859348114542505,0.8766763984170156,0.8750737400407962,0.9120704323837616,0.37786186474151306,0.1605281164971375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.620805526289631,0.48839891483194897,0.8326431333701362,0.1859348114542505,0.8766763984170156,0.8750737400407962,0.9120704323837616,0.37786186474151306,0.1605281164971375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041094855467471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6222,0.48884057,0.83292561,0.18581098,0.87649701,0.87492819,0.91240058,0.3777753,0.16041286 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.3111 -1.6186 -2.7579] (Cartesian), [-0.50000082 -0.50000112 -0.50000089] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.622189139799093,0.4888402705551344,0.8329254979373963,0.8141881969298539,0.876496123218411,0.12507098902719127,0.9123996873514264,0.6222238823064177,0.16041196941546954 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.622189139799093,0.4888402705551344,0.8329254979373963,0.8141881969298539,0.876496123218411,0.12507098902719127,0.9123996873514264,0.6222238823064177,0.16041196941546954 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041094875142815126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6236,0.48928075,0.83321759,0.18568646,0.87631265,0.87478263,0.91273135,0.37768728,0.16029229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.99238e-06 -1.62039e+00 -2.24719e-05] (Cartesian), [-7.53727254e-07 -4.99993494e-01 -4.07184390e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6235895958466715,0.48928486903469354,0.833211505277717,0.3143127871643221,0.37630858157009195,0.6252166191117285,0.4127272757113105,0.12231196586121618,0.6602882228858395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6235895958466715,0.48928486903469354,0.833211505277717,0.3143127871643221,0.37630858157009195,0.6252166191117285,0.4127272757113105,0.12231196586121618,0.6602882228858395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00410947689084333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.625,0.48973585,0.83350943,0.18556039,0.87612593,0.87463617,0.91306547,0.37759696,0.16016903 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62500e+00 -4.09520e-06 -2.20354e-05] (Cartesian), [-9.99998991e-01 -1.26220394e-06 -3.99050910e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.625006685428668,0.4897328832241709,0.8335013592580857,0.18556139691090912,0.8761219368641273,0.8746371797894219,0.9130614843946234,0.37759797368833814,0.160165044177758 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.625006685428668,0.4897328832241709,0.8335013592580857,0.18556139691090912,0.8761219368641273,0.8746371797894219,0.9130614843946234,0.37759797368833814,0.160165044177758 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109452933041903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6264,0.49019075,0.83380116,0.18543266,0.87593679,0.87448874,0.91340321,0.37750421,0.16004303 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31318e+00 -5.36322e-06 -2.76255e+00] (Cartesian), [-4.99994041e-01 -1.65114693e-06 -5.00000488e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626438974316371,0.4901846294103979,0.8337954414775514,0.6854386195750681,0.37593630611868933,0.3744946987066877,0.4134027262918192,0.877510164394832,0.6600425387510884 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626438974316371,0.4901846294103979,0.8337954414775514,0.6854386195750681,0.37593630611868933,0.3744946987066877,0.4134027262918192,0.877510164394832,0.6600425387510884 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109415309191453 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6279,0.49063806,0.83409526,0.1853033,0.87574522,0.87434032,0.91374458,0.37740904,0.1599142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.25509e-06 -3.25190e+00 -9.21047e-06] (Cartesian), [-9.43753266e-07 -9.99997587e-01 -1.66606435e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.627886995442976,0.49064020670182307,0.8340938607106841,0.18530235588230126,0.875743556361162,0.8743393780456121,0.9137429106389954,0.37740809138442666,0.15991253580954634 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.627886995442976,0.49064020670182307,0.8340938607106841,0.18530235588230126,0.875743556361162,0.8743393780456121,0.9137429106389954,0.37740809138442666,0.15991253580954634 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109363491914589 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6294,0.49110025,0.83438924,0.18517226,0.87555115,0.87419086,0.91408973,0.37731138,0.15978246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.15599e-05 -6.87794e-06 -5.53150e+00] (Cartesian), [-3.25218884e-06 -2.11260194e-06 -9.99998286e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.629350589692569,0.4910997603087102,0.8343968849952019,0.6851690034428009,0.6244505615984399,0.37418760651758753,0.5859119794219283,0.8773081273153087,0.3402192497912604 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.629350589692569,0.4910997603087102,0.8343968849952019,0.6851690034428009,0.6244505615984399,0.37418760651758753,0.5859119794219283,0.8773081273153087,0.3402192497912604 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109297159490213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6308,0.49156964,0.83471074,0.18503943,0.87535459,0.87404032,0.91443879,0.37721114,0.15964788 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63079e+00 -6.29959e-06 -7.30890e-06] (Cartesian), [-9.99994313e-01 -1.93270095e-06 -1.32053936e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.630827707237807,0.4915637857676471,0.834704831350544,0.6850451126651806,0.624644093294537,0.374046006108397,0.5855598902052948,0.8772168296573819,0.3403508030250624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.630827707237807,0.4915637857676471,0.834704831350544,0.6850451126651806,0.624644093294537,0.374046006108397,0.5855598902052948,0.8772168296573819,0.3403508030250624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109214292123282 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6323,0.49203142,0.83501953,0.18490484,0.87515545,0.87388864,0.9147919,0.37710824,0.15951022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31614 -1.63165 -2.76905] (Cartesian), [-0.49999702 -0.49999766 -0.49999955] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.632319520954443,0.4920322791294617,0.8350178157473885,0.8150981349926583,0.8751558966905186,0.12611434221543893,0.9147923514658995,0.6228947376334277,0.15951066901594224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.632319520954443,0.4920322791294617,0.8350178157473885,0.8150981349926583,0.8751558966905186,0.12611434221543893,0.9147923514658995,0.6228947376334277,0.15951066901594224 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109116597446226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6338,0.49250806,0.83534324,0.18476834,0.87495372,0.87373578,0.91514924,0.37700268,0.1593695 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63379e+00 -1.20451e-06 -1.16046e-05] (Cartesian), [-9.99994613e-01 -3.68667908e-07 -2.09413573e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.63382573570866,0.4925054230471389,0.8353361769375275,0.1847737268059586,0.87495162732668,0.8737411709998453,0.9151471489607725,0.3770080677079477,0.15936741054480663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.63382573570866,0.4925054230471389,0.8353361769375275,0.1847737268059586,0.87495162732668,0.8737411709998453,0.9151471489607725,0.3770080677079477,0.15936741054480663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004109001329226952 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6353,0.49298449,0.83566681,0.18462993,0.87474935,0.8735817,0.91551092,0.37689429,0.15922562 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63528e+00 -1.63555e+00 -2.91849e-06] (Cartesian), [-9.99990136e-01 -4.99997504e-01 -5.26338323e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.635345450809829,0.49298357632910406,0.8356601247302101,0.8153799335153304,0.12525012420794224,0.12642815902703086,0.08448855519116028,0.6231155742132084,0.840773857694511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.635345450809829,0.49298357632910406,0.8356601247302101,0.8153799335153304,0.12525012420794224,0.12642815902703086,0.08448855519116028,0.6231155742132084,0.840773857694511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108867943913495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6369,0.49346834,0.83599271,0.18448953,0.87454231,0.87342636,0.91587709,0.37678301,0.15907847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03693e-05 -4.96921e-06 -1.67304e-05] (Cartesian), [-1.56237603e-06 -1.51727890e-06 -3.01537563e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.636878578118122,0.4934669378639176,0.8359899025443008,0.18448797065242406,0.8745392947073358,0.873424797325153,0.9158740719625373,0.3767814426730425,0.1590754547422497 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.636878578118122,0.4934669378639176,0.8359899025443008,0.18448797065242406,0.8745392947073358,0.873424797325153,0.9158740719625373,0.3767814426730425,0.1590754547422497 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108715807193286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6384,0.49395939,0.83633104,0.18434707,0.87433255,0.8732697,0.91624791,0.37666874,0.15892798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.31919 -1.63955 -2.77596] (Cartesian), [-0.49999661 -0.50000183 -0.50000308] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.638424981746777,0.49395572278967215,0.8363257655669483,0.8156563145173767,0.8743294779846282,0.12673368784733707,0.9162448395935316,0.6233346498919312,0.15892490499637546 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.638424981746777,0.49395572278967215,0.8363257655669483,0.8156563145173767,0.8743294779846282,0.12673368784733707,0.9162448395935316,0.6233346498919312,0.15892490499637546 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041085437218022 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.64,0.49444277,0.83667169,0.18420249,0.87412004,0.87311168,0.91662356,0.37655139,0.15877404 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.49732e-06 -3.28309e+00 -1.72489e-05] (Cartesian), [-1.12911710e-06 -9.99984297e-01 -3.10485412e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.639984451056783,0.4944501870745705,0.8366679673443114,0.18420136054525793,0.8741169360281751,0.8731105536204207,0.9166204532087834,0.3765502628201658,0.15877093470613346 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.639984451056783,0.4944501870745705,0.8366679673443114,0.18420136054525793,0.8741169360281751,0.8731105536204207,0.9166204532087834,0.3765502628201658,0.15877093470613346 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004108350447286008 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6416,0.49494098,0.83701217,0.18405571,0.87390474,0.87295227,0.91700418,0.37643086,0.15861654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32082 -1.64359 -2.77955] (Cartesian), [-0.50000627 -0.49999051 -0.50000051] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.641556774204012,0.4949505806350759,0.8370167669834276,0.8159380218953962,0.8739042339799972,0.12704146872663724,0.9170036778192885,0.6235628708244962,0.15861603107001754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.641556774204012,0.4949505806350759,0.8370167669834276,0.8159380218953962,0.8739042339799972,0.12704146872663724,0.9170036778192885,0.6235628708244962,0.15861603107001754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041081350471518984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6431,0.49546146,0.83738014,0.18390666,0.8736866,0.8727914,0.91738998,0.37630705,0.15845536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32153 -1.6457 -2.78141] (Cartesian), [-0.49999384 -0.50000121 -0.50000324] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.643141859089676,0.49545713414017467,0.8373724425621663,0.8160995037599066,0.8736833614482353,0.1272147568498445,0.9173867363065884,0.6236991107752501,0.1584521157046428 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.643141859089676,0.49545713414017467,0.8373724425621663,0.8160995037599066,0.8736833614482353,0.1272147568498445,0.9173867363065884,0.6236991107752501,0.1584521157046428 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041078959506409395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6447,0.49597424,0.83773534,0.18375526,0.8734656,0.87262906,0.91778112,0.37617984,0.15829037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64468 -1.6478 -5.56649] (Cartesian), [-0.99999104 -0.50000116 -0.99999234] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.644739545685746,0.49597012844016564,0.8377352622596635,0.3162537015471949,0.37347325582846613,0.6273799063065535,0.41778877500168976,0.1238291208921738,0.6582980305377539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.644739545685746,0.49597012844016564,0.8377352622596635,0.3162537015471949,0.37347325582846613,0.6273799063065535,0.41778877500168976,0.1238291208921738,0.6582980305377539 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004107631351304008 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6463,0.49648677,0.83810541,0.18360143,0.87324173,0.87246519,0.91817776,0.37604912,0.15812142 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32313 -1.64989 -2.78513] (Cartesian), [-0.49999326 -0.49999018 -0.49999262] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.646349651221589,0.4964897998896026,0.8381055049943325,0.8164053189094194,0.8732491095549517,0.12754155698579828,0.9181851388952307,0.6239576280440629,0.15812880601179247 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.646349651221589,0.4964897998896026,0.8381055049943325,0.8164053189094194,0.8732491095549517,0.12754155698579828,0.9181851388952307,0.6239576280440629,0.15812880601179247 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004107341146611714 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.648,0.49702166,0.83847774,0.1834451,0.87301481,0.87229971,0.91858024,0.37591475,0.15794843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32401e+00 -1.20561e-05 -2.78709e+00] (Cartesian), [-5.00003581e-01 -3.64877307e-06 -4.99996850e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.647972392503199,0.4970164700443956,0.8384834932718892,0.6834415192839076,0.3730179620064593,0.3722961331577044,0.4185833852947103,0.8759111680083411,0.6579515837674101 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.647972392503199,0.4970164700443956,0.8384834932718892,0.6834415192839076,0.3730179620064593,0.3722961331577044,0.4185833852947103,0.8759111680083411,0.6579515837674101 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004107022301554673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6496,0.49754872,0.83887753,0.18328617,0.87278494,0.87213263,0.91898863,0.37577662,0.15777117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64960e+00 -3.30850e+00 -2.14409e-05] (Cartesian), [-9.99998911e-01 -9.99995483e-01 -3.84372740e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.64960723980127,0.49755043067235194,0.8388695633055069,0.1832872552732716,0.8727810919711367,0.8721337186180931,0.9189847889896332,0.3757777069392869,0.15776732758856804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.64960723980127,0.49755043067235194,0.8388695633055069,0.1832872552732716,0.8727810919711367,0.8721337186180931,0.9189847889896332,0.3757777069392869,0.15776732758856804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004106673366366252 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6513,0.49808308,0.8392645,0.18312455,0.87255204,0.87196389,0.91940321,0.37563458,0.1575895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32567 -1.65644 -2.79112] (Cartesian), [-0.50000644 -0.49999152 -0.50000733] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.651254313086803,0.4980919460435135,0.8392639880249911,0.8168690088464992,0.8725447104856139,0.12802967316490088,0.919395887048787,0.6243589756874732,0.15758217672406305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.651254313086803,0.4980919460435135,0.8392639880249911,0.8168690088464992,0.8725447104856139,0.12802967316490088,0.919395887048787,0.6243589756874732,0.15758217672406305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004106292489461842 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6529,0.49863969,0.83966391,0.18296015,0.87231606,0.87179343,0.91982423,0.3754885,0.15740324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.65289 -3.3174 -5.58619] (Cartesian), [-0.99999646 -0.99999467 -0.99999233] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.652913558037773,0.49864133396966104,0.8396671323701651,0.18296368890702164,0.8723237333559308,0.8717969749483063,0.9198319044704113,0.37549203901075967,0.15741090875058195 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.652913558037773,0.49864133396966104,0.8396671323701651,0.18296368890702164,0.8723237333559308,0.8717969749483063,0.9198319044704113,0.37549203901075967,0.15741090875058195 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004105877549036512 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6546,0.49920356,0.84008055,0.18279287,0.87207697,0.87162123,0.92025193,0.37533822,0.15721219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32731e+00 -9.55161e-06 -2.79521e+00] (Cartesian), [-5.00002647e-01 -2.87529194e-06 -5.00003623e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.65458476411805,0.49919896157310895,0.8400793871271214,0.6827902181016468,0.37207334913886037,0.37161857952192445,0.4202483063517517,0.8753355677102546,0.6572085632032865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.65458476411805,0.49919896157310895,0.8400793871271214,0.6827902181016468,0.37207334913886037,0.37161857952192445,0.4202483063517517,0.8753355677102546,0.6572085632032865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004105426128520279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6563,0.49976714,0.84049697,0.1826226,0.87183474,0.87144723,0.92068658,0.37518357,0.15701614 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32816 -1.66331 -2.7973 ] (Cartesian), [-0.50000392 -0.50000739 -0.49999995] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.656267824228415,0.49976516698508955,0.8405011197643996,0.8173734854959673,0.871834788199235,0.1285488479289314,0.9206866275160006,0.6248125126008588,0.15701618696936603 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.656267824228415,0.49976516698508955,0.8405011197643996,0.8173734854959673,0.871834788199235,0.1285488479289314,0.9206866275160006,0.6248125126008588,0.15701618696936603 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004104936079213292 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.658,0.50033043,0.84092821,0.18244922,0.87158931,0.8712714,0.92112846,0.37502439,0.15681488 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60614e-05 -1.66559e+00 -5.51266e-07] (Cartesian), [-2.41235956e-06 -4.99989941e-01 -9.84597185e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.657962706929688,0.5003402941508254,0.8409327368645259,0.8175483626893258,0.12841059266275856,0.12872618840325045,0.07887143785913975,0.6249731970215948,0.8431850253302251 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.657962706929688,0.5003402941508254,0.8409327368645259,0.8175483626893258,0.12841059266275856,0.12872618840325045,0.07887143785913975,0.6249731970215948,0.8431850253302251 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004104404224379607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6597,0.50092347,0.84137424,0.18227265,0.87134066,0.87109369,0.9215779,0.37486049,0.15660815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32986e+00 -1.69025e-06 -2.80166e+00] (Cartesian), [-5.00003816e-01 -5.06670686e-07 -5.00003834e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.659669167901974,0.5009247738974029,0.8413746828925356,0.6822688300833599,0.37133682560329895,0.3710898762707018,0.4215740631637015,0.8748566775645659,0.6566043110711288 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.659669167901974,0.5009247738974029,0.8413746828925356,0.6822688300833599,0.37133682560329895,0.3710898762707018,0.4215740631637015,0.8748566775645659,0.6566043110711288 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004103828136257395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6614,0.5015162,0.84182004,0.18209272,0.87108875,0.87091407,0.92203518,0.37469169,0.1563957 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29462e-06 -3.34080e+00 -5.60768e+00] (Cartesian), [-9.44941336e-07 -9.99996371e-01 -9.99989597e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.661387070997838,0.5015189910098863,0.8418274269191125,0.18209177727728143,0.8710991515300457,0.8709131214943353,0.9220455837964958,0.3746907482139752,0.15640610527886212 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.661387070997838,0.5015189910098863,0.8418274269191125,0.18209177727728143,0.8710991515300457,0.8709131214943353,0.9220455837964958,0.3746907482139752,0.15640610527886212 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004103204407110984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6631,0.50212364,0.84229563,0.18190932,0.87083354,0.87073249,0.92250069,0.37451778,0.15617725 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33154 -1.67285 -2.80616] (Cartesian), [-0.49999728 -0.49999901 -0.50000303] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.66311621874729,0.5021234052504032,0.8422914808404088,0.8180933950364733,0.8708305163915591,0.1292702292937511,0.9224976670416449,0.6254849396075994,0.15617422461207875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.66311621874729,0.5021234052504032,0.8422914808404088,0.8180933950364733,0.8708305163915591,0.1292702292937511,0.9224976670416449,0.6254849396075994,0.15617422461207875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004102529432720331 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6649,0.50273823,0.84275833,0.18172233,0.87057502,0.87054892,0.92297477,0.37433853,0.1559525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33247 -1.67536 -2.80844] (Cartesian), [-0.50000628 -0.500006 -0.49999615] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.664856281345027,0.5027384936872834,0.8427673514803884,0.8182713933180714,0.8705788709485094,0.12944479708131995,0.9229786247718397,0.6256551878903192,0.1559563525878347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.664856281345027,0.5027384936872834,0.8427673514803884,0.8182713933180714,0.8705788709485094,0.12944479708131995,0.9229786247718397,0.6256551878903192,0.1559563525878347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004101799671409167 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6666,0.50336003,0.84326343,0.18153155,0.87031314,0.87036333,0.92345784,0.37415372,0.15572111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66660e+00 -1.67784e+00 -2.07659e-05] (Cartesian), [-9.99998944e-01 -4.99991802e-01 -3.69391277e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.666607037786261,0.5033647558527494,0.8432556636113966,0.31846950248716066,0.3703094487210108,0.6296377269969222,0.4234541499437743,0.12584733979354068,0.6557174148034073 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.666607037786261,0.5033647558527494,0.8432556636113966,0.31846950248716066,0.3703094487210108,0.6296377269969222,0.4234541499437743,0.12584733979354068,0.6557174148034073 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004101010968452615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6684,0.50400396,0.84375562,0.18133686,0.87004789,0.87017568,0.92395032,0.37396308,0.15548273 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33421 -1.68046 -2.81326] (Cartesian), [-0.50000389 -0.50000659 -0.50000334] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.668368089698004,0.5040027247858638,0.8437570198623408,0.8186592509999044,0.8700445506595793,0.12982042712064734,0.9239469805253817,0.6260330239847756,0.155479386659513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.668368089698004,0.5040027247858638,0.8437570198623408,0.8186592509999044,0.8700445506595793,0.12982042712064734,0.9239469805253817,0.6260330239847756,0.155479386659513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004100158619268852 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6701,0.5046551,0.8442752,0.18113804,0.86977932,0.86998598,0.92445258,0.37376637,0.15523704 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33503 -1.68305 -2.81569] (Cartesian), [-0.49999416 -0.4999991 -0.4999972 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.670137939473435,0.5046531446361323,0.8442721189474648,0.8188678003716046,0.869782116272509,0.13001985990156228,0.9244553759452239,0.6262394718932358,0.15523983974080569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.670137939473435,0.5046531446361323,0.8442721189474648,0.8188678003716046,0.869782116272509,0.13001985990156228,0.9244553759452239,0.6262394718932358,0.15523983974080569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040992400840629524 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6719,0.50531333,0.84479683,0.18093478,0.86950787,0.86979445,0.92496433,0.37356343,0.15498434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.6719 -3.37139 -5.63638] (Cartesian), [-0.99999868 -0.99998759 -0.99998948] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.671908788097574,0.5053174355740561,0.844801609644085,0.18093609252317444,0.8695183878335202,0.8697957672894872,0.9249748525645622,0.37356475171637227,0.15499486204521773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.671908788097574,0.5053174355740561,0.844801609644085,0.18093609252317444,0.8695183878335202,0.8697957672894872,0.9249748525645622,0.37356475171637227,0.15499486204521773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004098252585912573 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6737,0.50600117,0.84534816,0.18072665,0.86923428,0.86960144,0.9254849,0.37335419,0.15472521 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33686 -1.68846 -2.82082] (Cartesian), [-0.50000381 -0.5000089 -0.50000707] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.673669109500362,0.5059974965615973,0.8453461149054066,0.8192695412088433,0.8692272128038314,0.13039474765047077,0.9254778367884804,0.6266419922474369,0.15471813884845176 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.673669109500362,0.5059974965615973,0.8453461149054066,0.8192695412088433,0.8692272128038314,0.13039474765047077,0.9254778367884804,0.6266419922474369,0.15471813884845176 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004097193863538041 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6754,0.50669623,0.84591186,0.18051311,0.86895938,0.8694073,0.92601356,0.37313855,0.15446029 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67540e+00 -5.99716e-07 -1.43735e-05] (Cartesian), [-9.99999002e-01 -1.77304997e-07 -2.54543825e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6754066640309615,0.5066953648085385,0.8459062602396021,0.18051411204034817,0.8689568331328725,0.8694082938423433,0.9260110168769324,0.37313955098102847,0.15445774308386384 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6754066640309615,0.5066953648085385,0.8459062602396021,0.18051411204034817,0.8689568331328725,0.8694082938423433,0.9260110168769324,0.37313955098102847,0.15445774308386384 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00409606127933996 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6771,0.50742089,0.84649024,0.18029324,0.86868404,0.86921215,0.92654982,0.37291616,0.15419024 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67710e+00 -1.10873e-05 -1.88528e-05] (Cartesian), [-9.99998680e-01 -3.27246688e-06 -3.33556368e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.677108810924497,0.5074135784739027,0.8464828634675948,0.18029456353490936,0.8686807079335619,0.8692134725032634,0.9265464798423046,0.3729174821216237,0.1541869037725676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.677108810924497,0.5074135784739027,0.8464828634675948,0.18029456353490936,0.8686807079335619,0.8692134725032634,0.9265464798423046,0.3729174821216237,0.1541869037725676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040948515573345536 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6788,0.50814518,0.84706834,0.18006599,0.86840926,0.86901615,0.92709314,0.37268664,0.15391571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33942 -1.69689 -2.82869] (Cartesian), [-0.50000582 -0.49999035 -0.49999607] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.678762259627412,0.5081548629332289,0.8470767816004299,0.8199281926044353,0.868413188228121,0.1309780269737626,0.9270970655966864,0.6273075354702935,0.1539196421197806 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.678762259627412,0.5081548629332289,0.8470767816004299,0.8199281926044353,0.868413188228121,0.1309780269737626,0.9270970655966864,0.6273075354702935,0.1539196421197806 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004093562115385677 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6804,0.50892162,0.84768876,0.17983026,0.86813608,0.86881949,0.92764296,0.37244967,0.15363739 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34022e+00 -5.53424e-06 -2.83147e+00] (Cartesian), [-5.00006461e-01 -1.62782400e-06 -5.00006946e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.680353671921599,0.5089218356193868,0.8476888506967604,0.6798237950375599,0.36812913357799504,0.368813032914578,0.42763600878206276,0.8724432121295198,0.6536304460986524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.680353671921599,0.5089218356193868,0.8476888506967604,0.6798237950375599,0.36812913357799504,0.368813032914578,0.42763600878206276,0.8724432121295198,0.6536304460986524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004092189409429805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6819,0.50972029,0.84832159,0.17958494,0.8678656,0.86862241,0.92819871,0.37220492,0.15335587 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34096 -1.70296 -2.83422] (Cartesian), [-0.50000376 -0.50000826 -0.50000675] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.681869795330701,0.5097171644580525,0.848319961643943,0.8204113069914383,0.867858858876597,0.1313738303221883,0.9281919636087905,0.6277913182337587,0.15334912729173267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.681869795330701,0.5097171644580525,0.848319961643943,0.8204113069914383,0.867858858876597,0.1313738303221883,0.9281919636087905,0.6277913182337587,0.15334912729173267 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0040907302206543445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6833,0.5105412,0.84896683,0.17932888,0.86759897,0.86842518,0.92875984,0.37195211,0.15307171 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11411e-06 -3.41210e+00 -5.67389e+00] (Cartesian), [-1.66700637e-07 -9.99996078e-01 -9.99993645e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.683297787200576,0.5105433709738317,0.8489710081432366,0.17932871597252542,0.8676053223941689,0.8684250121537755,0.928766192242783,0.37195194178483293,0.1530780701164085 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.683297787200576,0.5105433709738317,0.8489710081432366,0.17932871597252542,0.8676053223941689,0.8684250121537755,0.928766192242783,0.37195194178483293,0.1530780701164085 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00408918078722567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6846,0.51139934,0.84963947,0.17906096,0.86733726,0.86822808,0.92932587,0.37169092,0.15278538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34229 -1.70924 -2.83973] (Cartesian), [-0.49999661 -0.49999163 -0.49999253] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.68462525668817,0.5114029681829051,0.8496429660614976,0.8209424224282618,0.867344730752063,0.13177530444083985,0.9293333429545172,0.6283124670496107,0.15279285222732542 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.68462525668817,0.5114029681829051,0.8496429660614976,0.8209424224282618,0.867344730752063,0.13177530444083985,0.9293333429545172,0.6283124670496107,0.15279285222732542 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004087536555701645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6858,0.51229471,0.85033953,0.17877999,0.86708154,0.86803141,0.92989653,0.37142097,0.15249719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34288 -1.71254 -2.84259] (Cartesian), [-0.499994 -0.49999045 -0.4999967 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.685840222275763,0.5122984290221427,0.8503370229611912,0.8212260082774547,0.8670848377412792,0.13197459210454898,0.9298998272924499,0.6285850266398665,0.15250048180225573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.685840222275763,0.5122984290221427,0.8503370229611912,0.8212260082774547,0.8670848377412792,0.13197459210454898,0.9298998272924499,0.6285850266398665,0.15250048180225573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004085791384505107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6869,0.51322735,0.85105206,0.17848462,0.86683291,0.86783544,0.93047174,0.37114183,0.15220722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34344 -1.71594 -2.84543] (Cartesian), [-0.49999613 -0.49998983 -0.49999266] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6869317903619985,0.5132323625818621,0.8510545241538495,0.8215192506600686,0.8668402555500134,0.1321684323128136,0.9304790765785278,0.6288620392111746,0.15221456223570007 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6869317903619985,0.5132323625818621,0.8510545241538495,0.8215192506600686,0.8668402555500134,0.1321684323128136,0.9304790765785278,0.6288620392111746,0.15221456223570007 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004083937117952898 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6879,0.51421223,0.85179204,0.17817291,0.86659219,0.86764014,0.93105226,0.37085235,0.15191529 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34396 -1.71951 -2.84834] (Cartesian), [-0.50000238 -0.50000763 -0.49999575] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.687888123908058,0.5142082873669325,0.8517978053870302,0.8218247024506273,0.8665964423518617,0.13235748176903384,0.931056512817211,0.6291452669236337,0.15191954027205634 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.687888123908058,0.5142082873669325,0.8517978053870302,0.8218247024506273,0.8665964423518617,0.13235748176903384,0.931056512817211,0.6291452669236337,0.15191954027205634 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004081962856026081 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6887,0.51522717,0.85257225,0.1778425,0.86636016,0.86744532,0.93163947,0.37055099,0.15162087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29837e-06 -1.72310e+00 -8.22681e-06] (Cartesian), [-1.94114034e-07 -4.99997180e-01 -1.44264658e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6886972366056066,0.5152302926865574,0.8525698674333683,0.32215730980624935,0.3663587172747407,0.632554481674378,0.43163803162322667,0.12944881741691328,0.6516194293417672 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6886972366056066,0.5152302926865574,0.8525698674333683,0.32215730980624935,0.3663587172747407,0.632554481674378,0.43163803162322667,0.12944881741691328,0.6516194293417672 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004079855365518155 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6893,0.51630215,0.85337778,0.17749076,0.8661376,0.86725083,0.93223515,0.370236,0.15132318 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34463 -3.45369 -2.85424] (Cartesian), [-0.49999352 -0.99998878 -0.49999681] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.689346640414454,0.5163028517747267,0.853374280887711,0.6774972386860205,0.3661407840597042,0.36725731091496283,0.43223833155435276,0.8702424739027683,0.6513263671709375 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.689346640414454,0.5163028517747267,0.853374280887711,0.6774972386860205,0.3661407840597042,0.36725731091496283,0.43223833155435276,0.8702424739027683,0.6513263671709375 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004077599099473675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6898,0.51742952,0.85422584,0.17711469,0.86592509,0.86705645,0.93284206,0.36990517,0.15102099 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.68979e+00 -3.46149e+00 -2.14442e-05] (Cartesian), [-9.99995041e-01 -9.99990784e-01 -3.75255993e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.68982317374741,0.5174310008393499,0.854215747413747,0.1771196494881213,0.865921337030706,0.8670614135183052,0.9328383096074231,0.36991012514997657,0.15101724189338372 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.68982317374741,0.5174310008393499,0.854215747413747,0.1771196494881213,0.865921337030706,0.8670614135183052,0.9328383096074231,0.36991012514997657,0.15101724189338372 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004075173514575093 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6901,0.51861706,0.85509933,0.17671083,0.86572358,0.86686208,0.93346318,0.36955606,0.15071281 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34505 -1.73479 -2.86034] (Cartesian), [-0.49999921 -0.49999292 -0.49999724] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.690110568320174,0.5186205953635766,0.8550997057387805,0.8232899647605731,0.8657263422523047,0.13313871204362582,0.9334659364068356,0.6304447345775199,0.15071557387819934 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.690110568320174,0.5186205953635766,0.8550997057387805,0.8232899647605731,0.8657263422523047,0.13313871204362582,0.9334659364068356,0.6304447345775199,0.15071557387819934 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004039702396182386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6779,0.52627323,0.86275626,0.17236739,0.86587528,0.86587896,0.93909222,0.36551483,0.14765052 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33895 -1.75719 -2.8807 ] (Cartesian), [-0.50000007 -0.49999418 -0.50000056] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.677899095679671,0.5262764361900828,0.8627554073164972,0.8276325454798399,0.8658747183865139,0.13412097503382014,0.9390916580632829,0.6344850997620046,0.1476499565530256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.677899095679671,0.5262764361900828,0.8627554073164972,0.8276325454798399,0.8658747183865139,0.13412097503382014,0.9390916580632829,0.6344850997620046,0.1476499565530256 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003927754866434776 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8802,0.52238307,0.83978663,0.19686217,0.86660888,0.89582401,0.90026561,0.3390747,0.17904748 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44011 -1.79706 -2.88894] (Cartesian), [-0.50000362 -0.50000583 -0.49999732] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.880170123805337,0.5223821589019483,0.839791871046892,0.8031342020922563,0.8666115620129382,0.10417236930082585,0.900268286975626,0.6609216741584414,0.1790501538691407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.880170123805337,0.5223821589019483,0.839791871046892,0.8031342020922563,0.8666115620129382,0.10417236930082585,0.900268286975626,0.6609216741584414,0.1790501538691407 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003930425064891179 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8814,0.52237917,0.84065742,0.19682526,0.86680058,0.89568657,0.90035071,0.33933003,0.17914138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44069 -1.79735 -2.89245] (Cartesian), [-0.49999634 -0.50000044 -0.4999994 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.881430319397546,0.5223764052258273,0.8406547242644844,0.8031783917881481,0.8668011740276014,0.10431708987789823,0.9003513109556556,0.6606736253658698,0.17914197726402703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.881430319397546,0.5223764052258273,0.8406547242644844,0.8031783917881481,0.8668011740276014,0.10431708987789823,0.9003513109556556,0.6606736253658698,0.17914197726402703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003933209133163365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8827,0.52236768,0.84153021,0.19678761,0.86699032,0.89554919,0.90043946,0.33958977,0.17923776 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44136 -1.79766 -2.896 ] (Cartesian), [-0.50000263 -0.50000589 -0.5000007 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.882683864194785,0.522365652004087,0.8415309998993674,0.8032097693686104,0.8669896163561006,0.10444818286252877,0.9004387550901272,0.6604076051468675,0.17923705235228415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.882683864194785,0.522365652004087,0.8415309998993674,0.8032097693686104,0.8669896163561006,0.10444818286252877,0.9004387550901272,0.6604076051468675,0.17923705235228415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00393610208272269 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8839,0.52234925,0.84242944,0.19674924,0.8671784,0.895412,0.90053135,0.33985396,0.17933647 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88389e+00 -3.59579e+00 -1.42553e-05] (Cartesian), [-9.99994226e-01 -9.99990219e-01 -2.45816285e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88392974537394,0.5223506489680657,0.8424211880926761,0.19675501789001304,0.867175945906171,0.8954177725583439,0.9005288956839415,0.3398597344765659,0.1793340137198729 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88392974537394,0.5223506489680657,0.8424211880926761,0.19675501789001304,0.867175945906171,0.8954177725583439,0.9005288956839415,0.3398597344765659,0.1793340137198729 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003939110718427908 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8852,0.52232324,0.8433161,0.19670985,0.86736443,0.89527517,0.90062676,0.34012281,0.17943753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50315e-05 -3.59629e+00 -5.80638e+00] (Cartesian), [-2.18317109e-06 -9.99985267e-01 -9.99989827e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88516811687372,0.522331905796109,0.8433256774872658,0.19670767029782188,0.8673746015290802,0.8952729845731828,0.900636931408048,0.34012063180521235,0.1794476998055834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88516811687372,0.522331905796109,0.8433256774872658,0.19670767029782188,0.8673746015290802,0.8952729845731828,0.900636931408048,0.34012063180521235,0.1794476998055834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003942235964186721 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8864,0.52230483,0.84424373,0.19666931,0.86754839,0.89513855,0.90072591,0.34039647,0.17954088 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.4432 -1.79839 -2.9069 ] (Cartesian), [-0.50000006 -0.49999247 -0.4999994 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88639919550491,0.5223098594323514,0.8442448420122255,0.803330627913937,0.8675489896720154,0.10486138931498923,0.9007265096566488,0.6596034722986839,0.17954147770250062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88639919550491,0.5223098594323514,0.8442448420122255,0.803330627913937,0.8675489896720154,0.10486138931498923,0.9007265096566488,0.6596034722986839,0.17954147770250062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003945482094532613 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8876,0.52228643,0.84518555,0.19662743,0.86773011,0.89500212,0.90082897,0.34067512,0.17964653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88759e+00 -3.59730e+00 -1.09769e-05] (Cartesian), [-9.99995183e-01 -9.99999592e-01 -1.88565201e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.887623176312371,0.5222848835708808,0.8451791614135262,0.19663224608747454,0.8677282273780014,0.8950069341428819,0.9008270844230464,0.3406799396625082,0.17964464144816494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.887623176312371,0.5222848835708808,0.8451791614135262,0.19663224608747454,0.8677282273780014,0.8950069341428819,0.9008270844230464,0.3406799396625082,0.17964464144816494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003948867571339652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8888,0.52225351,0.84614156,0.19658384,0.86790973,0.89486554,0.90093673,0.34095981,0.17975487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.44438 -1.79884 -2.91446] (Cartesian), [-0.4999942 -0.49999063 -0.50000412] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88883987118302,0.5222573689944305,0.84613259583141,0.8034219581159823,0.8679056048735072,0.10514025417177764,0.9009326048871524,0.6590459919943539,0.17975074681577352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.88883987118302,0.5222573689944305,0.84613259583141,0.8034219581159823,0.8679056048735072,0.10514025417177764,0.9009326048871524,0.6590459919943539,0.17975074681577352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003952504059783106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.89,0.52223512,0.84714078,0.19653687,0.86808841,0.89472602,0.90105219,0.34125665,0.17986856 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88998e+00 -5.69908e-06 -1.58395e-05] (Cartesian), [-9.99990564e-01 -1.58387976e-06 -2.71374650e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8900450116501615,0.5222283997245595,0.8471301388490271,0.19654630678983542,0.868085700071668,0.8947354579996405,0.901049477046103,0.3412660837679151,0.17986584353352608 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8900450116501615,0.5222283997245595,0.8471301388490271,0.19654630678983542,0.868085700071668,0.8947354579996405,0.901049477046103,0.3412660837679151,0.17986584353352608 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003956601995840759 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8912,0.52220223,0.84821221,0.19648319,0.8682672,0.89457942,0.90118118,0.34157651,0.17999242 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89119 -1.7993 -5.84518] (Cartesian), [-0.99999407 -0.50000036 -0.9999888 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.891230895561893,0.5221995130271974,0.8482150078251848,0.3035227430630292,0.36827839655166406,0.6054265175946858,0.40119238503020904,0.15842942627982937,0.6800036176030058 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.891230895561893,0.5221995130271974,0.8482150078251848,0.3035227430630292,0.36827839655166406,0.6054265175946858,0.40119238503020904,0.15842942627982937,0.6800036176030058 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004706218986924692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8924,0.52216935,0.84945737,0.19641696,0.86844824,0.89441804,0.90133399,0.34193914,0.18013514 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.4462 -3.599 -2.92738] (Cartesian), [-0.50000077 -0.9999953 -0.49999337] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.892389439702114,0.5221725981304974,0.8494641406149206,0.19641619148540013,0.13155838923587382,0.8944172689163601,0.09867264657213282,0.3419383723924274,0.8198714955019231 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.892389439702114,0.5221725981304974,0.8494641406149206,0.19641619148540013,0.13155838923587382,0.8944172689163601,0.09867264657213282,0.3419383723924274,0.8198714955019231 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004706642333986571 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8935,0.52215856,0.8510771,0.19632161,0.86863524,0.89422231,0.90153848,0.34239782,0.18032035 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81394e-08 -1.10055e-05 -5.86688e+00] (Cartesian), [-9.88458730e-09 -3.05754535e-06 -9.99990195e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.893499744169014,0.5221521933541377,0.8510825764598481,0.19632159633003288,0.8686450437956119,0.8942222967076969,0.901548282839423,0.34239781289095683,0.18033015611929248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.893499744169014,0.5221521933541377,0.8510825764598481,0.19632159633003288,0.8686450437956119,0.8942222967076969,0.901548282839423,0.34239781289095683,0.18033015611929248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038810715879131243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8712,0.53270171,0.87045931,0.19269926,0.86585136,0.8940442,0.90297449,0.34555581,0.17926989 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.84988e-06 -8.83459e-07 -5.98108e+00] (Cartesian), [-8.51363752e-07 -2.41362690e-07 -9.99989266e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.871187538062249,0.5327021618376098,0.8704673202349132,0.19269840451219555,0.8658620938527193,0.8940433502132101,0.9029852235137779,0.3455549583707265,0.1792806204167947 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.871187538062249,0.5327021618376098,0.8704673202349132,0.19269840451219555,0.8658620938527193,0.8940433502132101,0.9029852235137779,0.3455549583707265,0.1792806204167947 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003874325469138514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8694,0.53467552,0.8697994,0.1926926,0.86614558,0.89418682,0.90241356,0.34538782,0.17888176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43469 -1.83646 -2.98749] (Cartesian), [-0.49999735 -0.50000672 -0.49999706] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.869416405724087,0.534669963743408,0.8697995247083518,0.807310050689932,0.866148516787085,0.10581582586546912,0.9024164951236486,0.6546148267454894,0.17888470386232158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.869416405724087,0.534669963743408,0.8697995247083518,0.807310050689932,0.866148516787085,0.10581582586546912,0.9024164951236486,0.6546148267454894,0.17888470386232158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003867449311233701 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8676,0.5367086,0.86909546,0.19269015,0.86646364,0.894332,0.90181776,0.34521888,0.178482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43382 -3.68589 -2.98431] (Cartesian), [-0.50000595 -0.99998941 -0.50000431] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.867558258474675,0.5367160941505855,0.8690961636824454,0.6926841988968115,0.3664593334215822,0.3943260483742126,0.40181345068414354,0.8452129335584972,0.6784776884017867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.867558258474675,0.5367160941505855,0.8690961636824454,0.6926841988968115,0.3664593334215822,0.3943260483742126,0.40181345068414354,0.8452129335584972,0.6784776884017867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038604579029196994 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8656,0.53884584,0.86835819,0.19269121,0.86680564,0.89447898,0.90118574,0.34505154,0.17807275 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43279 -1.84976 -2.9809 ] (Cartesian), [-0.4999964 -0.50000703 -0.49999971] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.865629420799362,0.5388388684811624,0.8683549707354236,0.8073123878988515,0.8668059232101646,0.10552462135426133,0.9011860330241772,0.654952054973853,0.17807304109740096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.865629420799362,0.5388388684811624,0.8683549707354236,0.8073123878988515,0.8668059232101646,0.10552462135426133,0.9011860330241772,0.654952054973853,0.17807304109740096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003853373983866129 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8637,0.54103472,0.86756414,0.192695,0.86717132,0.89462684,0.90051682,0.34488877,0.17765688 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43187e+00 -7.29021e-06 -2.97734e+00] (Cartesian), [-5.00006446e-01 -1.96317954e-06 -4.99996322e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.863651512062679,0.5410342935216679,0.867573738780188,0.6926885497318991,0.3671749997594076,0.39462039316758135,0.40052049542981427,0.8448823205762426,0.6776605618536016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.863651512062679,0.5410342935216679,0.867573738780188,0.6926885497318991,0.3671749997594076,0.39462039316758135,0.40052049542981427,0.8448823205762426,0.6776605618536016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038462274928506815 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8617,0.54329102,0.86673856,0.19270069,0.86756017,0.89477457,0.89981094,0.34473378,0.1772378 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.33873e-05 -1.86395e+00 -5.94728e+00] (Cartesian), [-3.40840727e-06 -4.99999006e-01 -9.99989970e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.861650653931241,0.5432960083189462,0.8667505751953378,0.3072959016684751,0.36757020143518915,0.605222020919095,0.39982097283052376,0.1552628160354388,0.67724783171272 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.861650653931241,0.5432960083189462,0.8667505751953378,0.3072959016684751,0.36757020143518915,0.605222020919095,0.39982097283052376,0.1552628160354388,0.67724783171272 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003839055915684898 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8597,0.54560695,0.86588335,0.19270746,0.86797125,0.89492106,0.89906913,0.34458996,0.17681946 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42987 -1.87134 -2.96986] (Cartesian), [-0.50000607 -0.49999307 -0.50000434] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.859656732737998,0.5456150346860505,0.865884209709411,0.8072864747394721,0.8679669154081702,0.10507287033140145,0.8990647899323947,0.6554039695255467,0.176815120725208 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.859656732737998,0.5456150346860505,0.865884209709411,0.8072864747394721,0.8679669154081702,0.10507287033140145,0.8990647899323947,0.6554039695255467,0.176815120725208 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038319016439713324 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8577,0.54798256,0.8649693,0.19271447,0.86840327,0.89506522,0.89829334,0.34446068,0.17640614 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42885e+00 -3.82488e-06 -2.96583e+00] (Cartesian), [-4.99999832e-01 -1.01782793e-06 -4.99993698e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.857702310177319,0.5479801444002803,0.864974083181911,0.19271464126730398,0.131603031888333,0.8950653866286704,0.10171296287867992,0.3444608484451277,0.823600161169094 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.857702310177319,0.5479801444002803,0.864974083181911,0.19271464126730398,0.131603031888333,0.8950653866286704,0.10171296287867992,0.3444608484451277,0.823600161169094 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003824810956241936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8558,0.5503807,0.86402754,0.19272099,0.86885456,0.89520601,0.89748661,0.34434911,0.1760023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85579e+00 -1.66501e-06 -1.32146e-05] (Cartesian), [-9.99995473e-01 -4.41261744e-07 -2.23085032e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.855821036807682,0.5503780397366304,0.8640206395794823,0.19272551394126403,0.8688523256345764,0.8952105353376805,0.8974843766489382,0.3443536364597013,0.17600006423156112 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.855821036807682,0.5503780397366304,0.8640206395794823,0.19272551394126403,0.8688523256345764,0.8952105353376805,0.8974843766489382,0.3443536364597013,0.17600006423156112 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003817718449943034 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8536,0.55273141,0.86313762,0.19269813,0.8692076,0.8953388,0.89674466,0.3441537,0.17551483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.42678 -1.89411 -2.95781] (Cartesian), [-0.49999451 -0.50000904 -0.50000449] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.85363530976803,0.5527214936609548,0.8631283439715254,0.807307369089965,0.8692031140595025,0.10466669631912562,0.8967401746276065,0.6558517961696473,0.17551034415233646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.85363530976803,0.5527214936609548,0.8631283439715254,0.807307369089965,0.8692031140595025,0.10466669631912562,0.8967401746276065,0.6558517961696473,0.17551034415233646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003795670215883767 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.8406,0.56180744,0.86147414,0.19391249,0.86946201,0.89660335,0.89320325,0.34386829,0.17414567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.18448e-06 -3.84310e+00 -5.89298e+00] (Cartesian), [-1.19645946e-06 -9.99999223e-01 -9.99990271e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.840582795834259,0.5618092933075104,0.861481763896913,0.19391129727840806,0.8694717392324924,0.8966021517392728,0.8932129764934205,0.3438670975713327,0.17415539754347442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.840582795834259,0.5618092933075104,0.861481763896913,0.19391129727840806,0.8694717392324924,0.8966021517392728,0.8932129764934205,0.3438670975713327,0.17415539754347442 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --parameter_symbols_only