INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6812599255781056,0.40549209578882794,0.8638052826296133,101.0606068548105,0.7179747678127213,0.13423575089445472,0.17973733153539628,0.1054618038530375,0.49554502020148483,0.829333281069448,0.07491811480516652,0.6832690455365695,0.6804840007952779,0.5052315820783138 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.00024000679389568624 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6812599255781056,0.40549209578882794,0.8638052826296133,101.0606068548105,0.7179747678127213,0.13423575089445472,0.17973733153539628,0.1054618038530375,0.49554502020148483,0.829333281069448,0.07491811480516652,0.6832690455365695,0.6804840007952779,0.5052315820783138 --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 0.0042913259648781005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7668,0.46944579,1.157453,78.9547,0.86577576,0.71813602,0.89432827,0.17953613,0.1707409,0.4956222,0.316779,0.074664545,0.494744,0.6805117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67480e+00 -2.70720e+00 -7.84458e-04] (Cartesian), [-9.99999533e-01 -9.99997053e-01 -1.74160617e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.674805084575149,0.405586072543651,0.8639598297203166,101.04530609951738,0.7181364819296465,0.134222499488444,0.17953659799069754,0.10566998669702232,0.4956226685809617,0.8292573599568687,0.07466501136624215,0.6832192599176485,0.6805121641460197,0.5052542550377073 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -2.0339186e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.674805084575149,0.405586072543651,0.8639598297203166,101.04530609951738,0.7181364819296465,0.134222499488444,0.17953659799069754,0.10566998669702232,0.4956226685809617,0.8292573599568687,0.07466501136624215,0.6832192599176485,0.6805121641460197,0.5052542550377073 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291620308786727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7662,0.46945996,1.1574347,78.9565,0.86577678,0.71815544,0.8943031,0.17951172,0.17074962,0.49563146,0.31678481,0.074633592,0.49474089,0.6805147 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.56872e+00 -8.69919e-06 -5.66014e+00] (Cartesian), [-9.99995210e-01 -3.21363197e-06 -9.99996322e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.674022713491719,0.4055972448395445,0.86397891943405,101.04346464019468,0.7181602285294799,0.13422689342698568,0.17951650743339487,0.10570057479871497,0.49563624862749567,0.8292540548442107,0.0746383817639944,0.6832188718606425,0.6805194875052722,0.5052627918320969 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.19844799e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.674022713491719,0.4055972448395445,0.86397891943405,101.04346464019468,0.7181602285294799,0.13422689342698568,0.17951650743339487,0.10570057479871497,0.49563624862749567,0.8292540548442107,0.0746383817639944,0.6832188718606425,0.6805194875052722,0.5052627918320969 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291947132493769 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7656,0.46945678,1.1573991,78.9586,0.86577842,0.71817717,0.89427409,0.17948443,0.17075941,0.49564131,0.31679123,0.074599519,0.49473723,0.68051809 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.67308e+00 -5.71488e-07 -9.67487e-04] (Cartesian), [-9.99990837e-01 -2.11138464e-07 5.87041918e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.673140567915809,0.40561077610600704,0.8640003329426517,101.04140911117364,0.7181863290619637,0.13422216737983028,0.17949359418953925,0.1057265008272883,0.49565047198624335,0.8292411763489169,0.07460868202721471,0.6832093620103872,0.6805272543261829,0.5052633572359166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -8.4333897e-19] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.673140567915809,0.40561077610600704,0.8640003329426517,101.04140911117364,0.7181863290619637,0.13422216737983028,0.17949359418953925,0.1057265008272883,0.49565047198624335,0.8292411763489169,0.07460868202721471,0.6832093620103872,0.6805272543261829,0.5052633572359166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004292314372863819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7649,0.46946174,1.1573835,78.9609,0.86578005,0.71820151,0.894242,0.17945393,0.17077033,0.49565257,0.31679853,0.07456123,0.49473327,0.68052176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.10477e+00 -9.31426e-07 -5.65805e+00] (Cartesian), [-1.21703920e-06 -3.44157289e-07 -9.99999211e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.67215580325756,0.4056254588511456,0.8640241724677222,101.03909919997258,0.71820028866176,0.13422074289753327,0.17945270830237647,0.10575879209567907,0.49565134904304897,0.8292304555744239,0.07456001320870476,0.6832022603892138,0.6805205400507659,0.5052675182531896 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 5.09034224e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.67215580325756,0.4056254588511456,0.8640241724677222,101.03909919997258,0.71820028866176,0.13422074289753327,0.17945270830237647,0.10575879209567907,0.49565134904304897,0.8292304555744239,0.07456001320870476,0.6832022603892138,0.6805205400507659,0.5052675182531896 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004292725156905661 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7641,0.46947485,1.1573533,78.9635,0.8657819,0.71822877,0.89420611,0.17941985,0.17078254,0.49566512,0.31680676,0.074518477,0.49472884,0.6805258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.10447e+00 -1.02256e-05 -5.65728e+00] (Cartesian), [-1.14567977e-06 -3.77877929e-06 -9.99992484e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.671052840406165,0.40564197965518917,0.8640509228842078,101.03651594428628,0.7182276207747293,0.1342256209323338,0.17941870641694768,0.10580140774729418,0.49566397131253215,0.8292249745957863,0.07451733141573524,0.6832007535783284,0.6805246549890014,0.5052786729965117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.47911978e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.671052840406165,0.40564197965518917,0.8640509228842078,101.03651594428628,0.7182276207747293,0.1342256209323338,0.17941870641694768,0.10580140774729418,0.49566397131253215,0.8292249745957863,0.07451733141573524,0.6832007535783284,0.6805246549890014,0.5052786729965117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042931844284557 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7633,0.46947062,1.1572884,78.9664,0.86578404,0.71825928,0.89416592,0.17938179,0.17079617,0.4956791,0.31681604,0.074470824,0.49472393,0.68053021 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66979e+00 -4.47167e-06 -1.37299e-03] (Cartesian), [-9.99996173e-01 -1.65269598e-06 -1.88154468e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6698177416221744,0.40566058060202026,0.8640809527406673,101.03363118222592,0.7182631040675251,0.13421408314403882,0.17938561807135311,0.10583219995407545,0.49568292879498776,0.8292019503140473,0.07447465059909586,0.6831820798556045,0.6805340331706826,0.5052741922421449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.46786195e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6698177416221744,0.40566058060202026,0.8640809527406673,101.03363118222592,0.7182631040675251,0.13421408314403882,0.17938561807135311,0.10583219995407545,0.49568292879498776,0.8292019503140473,0.07447465059909586,0.6831820798556045,0.6805340331706826,0.5052741922421449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004293697704356027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7623,0.46948267,1.1572462,78.9696,0.86578649,0.71829343,0.89412098,0.17933933,0.17081138,0.49569467,0.31682651,0.074417703,0.49471844,0.68053502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66839e+00 -1.35266e+00 -1.52241e-03] (Cartesian), [-9.99993209e-01 -5.00010912e-01 3.07241771e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.668435122371133,0.405681529255003,0.8641146491260498,101.03041021475863,0.28171336324475216,0.8657867928591982,0.8206674650652799,0.8941212853932452,0.5043121261289347,0.170811682764767,0.9255890884991125,0.31682681533026047,0.3194717701298475,0.49471874638473823 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 5.43907387e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.668435122371133,0.405681529255003,0.8641146491260498,101.03041021475863,0.28171336324475216,0.8657867928591982,0.8206674650652799,0.8941212853932452,0.5043121261289347,0.170811682764767,0.9255890884991125,0.31682681533026047,0.3194717701298475,0.49471874638473823 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294271055053721 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7612,0.46948552,1.1572068,78.9732,0.86578931,0.71833164,0.89407075,0.17929197,0.17082834,0.49571197,0.31683832,0.074358549,0.49471233,0.68054026 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.10338e+00 -2.35897e-06 -5.65455e+00] (Cartesian), [-7.31835389e-08 -8.72145167e-07 -9.99998062e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6668878113882695,0.4057051233590487,0.8641524725390822,101.02681507244992,0.7183315638176899,0.13421263294669084,0.17929189536497914,0.10593119300132248,0.4957119006139403,0.8291736018105205,0.07435847574369858,0.6831636173365223,0.6805401852415784,0.5052896046745148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.73933502e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6668878113882695,0.4057051233590487,0.8641524725390822,101.02681507244992,0.7183315638176899,0.13421263294669084,0.17929189536497914,0.10593119300132248,0.4957119006139403,0.8291736018105205,0.07435847574369858,0.6831636173365223,0.6805401852415784,0.5052896046745148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294911162150202 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.76,0.46949653,1.1571528,78.9772,0.86579244,0.71837438,0.89401481,0.17923917,0.17084724,0.49573124,0.31685171,0.074292676,0.4947055,0.68054598 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65535e-05 -8.56892e-06 -3.41835e-06] (Cartesian), [-2.58349933e-06 -3.16866789e-06 -6.03781248e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6651559738482025,0.4057318009844363,0.864195015658027,101.02279247886898,0.7183717920851951,0.13420695306260244,0.1792365853743254,0.10598459043467123,0.49572866019831663,0.8291521591825226,0.07429009207313886,0.6831476869911683,0.6805433953204352,0.5052938913387024 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.54562241e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6651559738482025,0.4057318009844363,0.864195015658027,101.02279247886898,0.7183717920851951,0.13420695306260244,0.1792365853743254,0.10598459043467123,0.49572866019831663,0.8291521591825226,0.07429009207313886,0.6831476869911683,0.6805433953204352,0.5052938913387024 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004295624503311011 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7586,0.46950648,1.1570868,78.9817,0.86579618,0.71842215,0.893952,0.17918061,0.17086833,0.49575247,0.31686672,0.07421938,0.49469794,0.68055219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.56079e+00 -5.20289e-06 -5.65421e+00] (Cartesian), [-9.99995959e-01 -1.92437401e-06 -9.99990806e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.663222377315601,0.4057615146342565,0.8642423850878326,101.01833623500426,0.7184261864556922,0.13421301604739533,0.1791846501333616,0.10605718912058282,0.4957565106554038,0.8291408602414414,0.07422342120934244,0.6831424691962926,0.6805562342205498,0.5053112557396715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 1.25094201e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.663222377315601,0.4057615146342565,0.8642423850878326,101.01833623500426,0.7184261864556922,0.13421301604739533,0.1791846501333616,0.10605718912058282,0.4957565106554038,0.8291408602414414,0.07422342120934244,0.6831424691962926,0.6805562342205498,0.5053112557396715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004296421780951294 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7571,0.46950722,1.1570235,78.9866,0.86580063,0.71847557,0.893882,0.17911509,0.17089168,0.49577617,0.31688379,0.074138335,0.4946897,0.68055853 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.10183 -1.35149 -5.65067] (Cartesian), [-1.41672112e-06 -4.99991325e-01 -9.99994451e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.661056786201202,0.40579550414857457,0.8642960542708018,101.01335391665307,0.28152301727180595,0.8658061771317478,0.8208834918250205,0.8938875534527113,0.5042224179475612,0.1708972257881638,0.9258602480377311,0.3168893418927803,0.31944005422194,0.4946952488930487 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.29459592e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.661056786201202,0.40579550414857457,0.8642960542708018,101.01335391665307,0.28152301727180595,0.8658061771317478,0.8208834918250205,0.8938875534527113,0.5042224179475612,0.1708972257881638,0.9258602480377311,0.3168893418927803,0.31944005422194,0.4946952488930487 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004297309271138049 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7554,0.46952427,1.1569309,78.9922,0.86580559,0.71853525,0.89380416,0.17904248,0.17091775,0.49580232,0.31690309,0.07404807,0.49468037,0.68056574 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55738e+00 -1.70166e-07 -5.65171e+00] (Cartesian), [-9.99991414e-01 -6.29708189e-08 -9.99991585e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.658638613058747,0.40583360352281633,0.8643560765073145,101.0078020704425,0.7185438328781026,0.13420282853392806,0.1790510672053478,0.10620425528867083,0.495810902552017,0.8290906667179332,0.07405665620313018,0.6831053247918277,0.6805743271765026,0.5053280438430365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.81550798e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.658638613058747,0.40583360352281633,0.8643560765073145,101.0078020704425,0.7185438328781026,0.13420282853392806,0.1790510672053478,0.10620425528867083,0.495810902552017,0.8290906667179332,0.07405665620313018,0.6831053247918277,0.6805743271765026,0.5053280438430365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004298296298930502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7535,0.46954028,1.1568437,78.9984,0.86581138,0.71860186,0.89371724,0.17896195,0.17094661,0.49583111,0.31692492,0.073948365,0.49467011,0.680573 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55539e+00 -2.38433e-06 -5.65022e+00] (Cartesian), [-9.99991545e-01 -8.82597970e-07 -9.99989242e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.655938199625606,0.4058767348224565,0.8644235113577343,101.00164323760306,0.7186103177250784,0.13419937715872798,0.1789704051991241,0.1062935158956666,0.4958395673442497,0.8290641524741531,0.07395682019097771,0.683085839160078,0.6805814520477083,0.505340648452755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 5.52061736e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.655938199625606,0.4058767348224565,0.8644235113577343,101.00164323760306,0.7186103177250784,0.13419937715872798,0.1789704051991241,0.1062935158956666,0.4958395673442497,0.8290641524741531,0.07395682019097771,0.683085839160078,0.6805814520477083,0.505340648452755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004299394503455972 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7514,0.46955524,1.1567444,79.0052,0.8658181,0.71867622,0.89362055,0.17887265,0.17097864,0.49586287,0.31694966,0.073837977,0.49465874,0.68058078 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55318e+00 -2.28634e-06 -5.64857e+00] (Cartesian), [-9.99994036e-01 -8.46607323e-07 -9.99988947e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.652923747013231,0.40592541936254467,0.8644992060296144,100.9947910392603,0.7186821799010206,0.1341929507069719,0.17887861273283923,0.10639049843209136,0.49586883803201376,0.8290324113569099,0.07384394125036287,0.6830613919076738,0.6805867401951464,0.5053523115177132 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 6.72276832e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.652923747013231,0.40592541936254467,0.8644992060296144,100.9947910392603,0.7186821799010206,0.1341929507069719,0.17887861273283923,0.10639049843209136,0.49586883803201376,0.8290324113569099,0.07384394125036287,0.6830613919076738,0.6805867401951464,0.5053523115177132 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004300614682786145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7491,0.46956915,1.1566332,79.0128,0.86582595,0.71875915,0.89351298,0.17877378,0.17101411,0.49589778,0.31697771,0.073716103,0.49464622,0.68058882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.09883e+00 -2.03885e-06 -5.64311e+00] (Cartesian), [-1.18240947e-06 -7.55243799e-07 -9.99998814e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.649560667675547,0.40598048198460107,0.8645842539268037,100.98718525916249,0.7187579709099023,0.13417523996498049,0.1787725983601185,0.1064882042404256,0.4958966002873162,0.8289870790998182,0.07371492020513304,0.683023472711433,0.6805876344231396,0.5053549690173353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 6.49716146e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.649560667675547,0.40598048198460107,0.8645842539268037,100.98718525916249,0.7187579709099023,0.13417523996498049,0.1787725983601185,0.1064882042404256,0.4958966002873162,0.8289870790998182,0.07371492020513304,0.683023472711433,0.6805876344231396,0.5053549690173353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301968555929803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7465,0.46959019,1.1564953,79.0212,0.86583513,0.71885162,0.89339338,0.17866452,0.17105332,0.495936,0.31700952,0.073581754,0.49463243,0.680597 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54793e+00 -3.99459e-06 -5.64474e+00] (Cartesian), [-9.99997875e-01 -1.48030892e-06 -9.99999554e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.645810291996472,0.40604289468070187,0.8646798840931411,100.97875540524323,0.7188537494022005,0.13416531977406376,0.17866664662771914,0.10660706890322258,0.4959381204544753,0.8289471275042537,0.07358387907739727,0.6829909294765253,0.6805991215151523,0.5053680189377474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.27115583e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.645810291996472,0.40604289468070187,0.8646798840931411,100.97875540524323,0.7188537494022005,0.13416531977406376,0.17866664662771914,0.10660706890322258,0.4959381204544753,0.8289471275042537,0.07358387907739727,0.6829909294765253,0.6805991215151523,0.5053680189377474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004303470163224953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7436,0.46961836,1.1563479,79.0306,0.86584588,0.71895463,0.89326065,0.17854384,0.17109655,0.4959779,0.31704569,0.073434112,0.49461737,0.68060515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54481 -1.34866 -5.64246] (Cartesian), [-0.9999944 -0.50001184 -1.00000012] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.641633142135055,0.4061133830815626,0.864787381665024,100.9694146692348,0.28105097862476747,0.8658457644252893,0.8214617696365005,0.8932605359960317,0.5040277028969622,0.17109642842518658,0.9265714930913083,0.3170455679423334,0.31940045197992495,0.4946172481133815 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.81936954e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.641633142135055,0.4061133830815626,0.864787381665024,100.9694146692348,0.28105097862476747,0.8658457644252893,0.8214617696365005,0.8932605359960317,0.5040277028969622,0.17109642842518658,0.9265714930913083,0.3170455679423334,0.31940045197992495,0.4946172481133815 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004305132198672329 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7404,0.46963626,1.1561912,79.0409,0.86585856,0.71906934,0.89311335,0.1784109,0.17114415,0.49602348,0.31708676,0.073272063,0.49460088,0.68061306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.25390e-06 -4.17835e-07 -7.74819e-06] (Cartesian), [-1.16909062e-06 -1.54989154e-07 -1.37399639e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.636981030609397,0.40619346403618584,0.864908396702465,100.95908742503339,0.7190681663106004,0.13414006971628156,0.17840972759100326,0.1068852741352202,0.49602230811366477,0.8288544710940235,0.07327089422025512,0.6829118698749399,0.6806118867537392,0.5053977442261339 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.94165381e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.636981030609397,0.40619346403618584,0.864908396702465,100.95908742503339,0.7190681663106004,0.13414006971628156,0.17840972759100326,0.1068852741352202,0.49602230811366477,0.8288544710940235,0.07327089422025512,0.6829118698749399,0.6806118867537392,0.5053977442261339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004306969882346774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7368,0.4696695,1.1560103,79.0523,0.86587351,0.71919699,0.89295011,0.17826465,0.17119645,0.49607297,0.31713345,0.073094705,0.49458296,0.68062041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.53754e+00 -3.08352e-07 -5.63708e+00] (Cartesian), [-9.99998819e-01 -1.14441858e-07 -9.99998045e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.631804717155001,0.40628439302806685,0.8650447406192543,100.94767798279126,0.7191981675903163,0.13412844860338624,0.1782658352378803,0.10705184084346242,0.4960741487071858,0.8288055052285488,0.07309588558558877,0.6828685003550918,0.6806215910218214,0.5054189924950216 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -6.17040651e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.631804717155001,0.40628439302806685,0.8650447406192543,100.94767798279126,0.7191981675903163,0.13412844860338624,0.1782658352378803,0.10705184084346242,0.4960741487071858,0.8288055052285488,0.07309588558558877,0.6828685003550918,0.6806215910218214,0.5054189924950216 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004308998681718841 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7328,0.46970067,1.1558052,79.0649,0.86589121,0.71933896,0.89276936,0.17810407,0.17125375,0.49612646,0.31718658,0.072901138,0.49456356,0.68062684 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.5332 -1.34634 -5.63388] (Cartesian), [-0.9999889 -0.49998779 -0.99998728] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.626049085339748,0.40638783920113636,0.8651985154290853,100.93509165905685,0.2806721451950369,0.8659039327264195,0.8219070352898403,0.8927820813188494,0.5038846468101372,0.1712664708471776,0.9271099663610434,0.3171993065079395,0.31938426183205815,0.494576284911886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 4.06395276e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.626049085339748,0.40638783920113636,0.8651985154290853,100.93509165905685,0.2806721451950369,0.8659039327264195,0.8219070352898403,0.8927820813188494,0.5038846468101372,0.1712664708471776,0.9271099663610434,0.3171993065079395,0.31938426183205815,0.494576284911886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004311234713733277 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7285,0.46973902,1.155573,79.0788,0.86591226,0.71949673,0.89256942,0.17792805,0.17131638,0.496184,0.31724702,0.072690552,0.49454261,0.68063199 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66345e-05 -2.69089e+00 -1.58722e-05] (Cartesian), [-2.97753696e-06 -9.99986201e-01 -2.81878950e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.619654305032143,0.4065056887424721,0.8653721995809708,100.92122560284464,0.7194937502550303,0.13408492457091148,0.17792507710520367,0.10742775905064139,0.4961810211171409,0.8286807997667545,0.0726875744894766,0.6827501621850383,0.6806290090736509,0.5054545719689503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.33518741e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.619654305032143,0.4065056887424721,0.8653721995809708,100.92122560284464,0.7194937502550303,0.13408492457091148,0.17792507710520367,0.10742775905064139,0.4961810211171409,0.8286807997667545,0.0726875744894766,0.6827501621850383,0.6806290090736509,0.5054545719689503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313695949811485 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7236,0.46979174,1.1553218,79.094,0.86593721,0.71967207,0.89234866,0.17773564,0.17138449,0.49624562,0.31731601,0.072461915,0.49452048,0.6806348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.08935 -2.68889 -5.61897] (Cartesian), [-1.88944155e-06 -9.99985048e-01 -9.99995407e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.612555311947394,0.40664010773098724,0.8655686869250638,100.90596369552574,0.7196701832066144,0.13406738599402734,0.17773374719055957,0.107655934821826,0.49624373497892593,0.8286201077162674,0.07246002586750144,0.6826885870041437,0.6806329148773451,0.5054841096718565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.29791917e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.612555311947394,0.40664010773098724,0.8655686869250638,100.90596369552574,0.7196701832066144,0.13406738599402734,0.17773374719055957,0.107655934821826,0.49624373497892593,0.8286201077162674,0.07246002586750144,0.6826885870041437,0.6806329148773451,0.5054841096718565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043163993102187225 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7183,0.46984244,1.1550111,79.1108,0.8659671,0.71986678,0.89210492,0.1775256,0.17145841,0.49631108,0.31739457,0.072214908,0.49449695,0.68063497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83991e-06 -1.34334e+00 -1.00702e-05] (Cartesian), [-1.33061641e-06 -4.99988180e-01 -1.79179348e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.60467891166841,0.406793963603067,0.8657915534699695,100.88919212871646,0.2801318845273051,0.8659653059185879,0.8224730669306974,0.8921031246102245,0.5036875914220915,0.17145662123922345,0.927783761814303,0.31739277591036963,0.3193637030994243,0.49449515506198205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.000000e+00 0.000000e+00 -2.659332e-17] [ 0.000000e+00 1.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 -1.000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.60467891166841,0.406793963603067,0.8657915534699695,100.88919212871646,0.2801318845273051,0.8659653059185879,0.8224730669306974,0.8921031246102245,0.5036875914220915,0.17145662123922345,0.927783761814303,0.31739277591036963,0.3193637030994243,0.49449515506198205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431936379779121 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7124,0.46992508,1.1546635,79.1292,0.86600292,0.72008302,0.89183613,0.17729687,0.17153827,0.4963801,0.31748416,0.071948964,0.49447233,0.68063138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.59587e+00 -1.11892e-05 -9.26838e-03] (Cartesian), [-9.99989320e-01 -4.16830072e-06 6.88749614e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.595946213224518,0.40697046085123956,0.866045000700971,100.87078074684229,0.7200936985275017,0.13399776967991128,0.1773075533769619,0.10816455832977345,0.49639077620085237,0.8284624175781157,0.07195964402181376,0.6825165289424797,0.6806420625574057,0.5055283625752658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.26871566e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.595946213224518,0.40697046085123956,0.866045000700971,100.87078074684229,0.7200936985275017,0.13399776967991128,0.1773075533769619,0.10816455832977345,0.49639077620085237,0.8284624175781157,0.07195964402181376,0.6825165289424797,0.6806420625574057,0.5055283625752658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322607055489479 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7059,0.47000473,1.1542964,79.1494,0.86604587,0.72032311,0.89154011,0.17704828,0.17162413,0.49645218,0.31758639,0.071663817,0.49444689,0.68062302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.08280e+00 -1.11845e-05 -5.60221e+00] (Cartesian), [-1.38292298e-06 -4.17058939e-06 -9.99997124e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.586268463924597,0.4071736925843189,0.866334399472588,100.8505590213827,0.7203217234294508,0.13395700984562842,0.17704690018470792,0.10846276753359274,0.49645079417906324,0.8283787496460064,0.07166243374658743,0.6824164909473283,0.6806216407571573,0.5055559824211124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.01359312e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.586268463924597,0.4071736925843189,0.866334399472588,100.8505590213827,0.7203217234294508,0.13395700984562842,0.17704690018470792,0.10846276753359274,0.49645079417906324,0.8283787496460064,0.07166243374658743,0.6824164909473283,0.6806216407571573,0.5055559824211124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00432615350015866 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6988,0.47008142,1.153857,79.1716,0.86609802,0.72058992,0.89121361,0.1767787,0.17171581,0.49652665,0.31770308,0.071359665,0.49442135,0.68060795 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.01209e-05 -2.67889e+00 -1.82031e-06] (Cartesian), [-3.11237617e-06 -9.99983608e-01 -3.19075297e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.575550982712932,0.4074082796536257,0.8666654807353401,100.82844586961745,0.7205868043433492,0.1339016585295465,0.17677558611654787,0.10878607346463465,0.4965235424503993,0.8282838690654479,0.07135655248239403,0.68229659700454,0.6806048362867614,0.5055783318949616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 5.88906603e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.575550982712932,0.4074082796536257,0.8666654807353401,100.82844586961745,0.7205868043433492,0.1339016585295465,0.17677558611654787,0.10878607346463465,0.4965235424503993,0.8282838690654479,0.07135655248239403,0.68229659700454,0.6806048362867614,0.5055783318949616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004330019233903856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.691,0.47019856,1.1533474,79.1958,0.86616109,0.72088658,0.89085418,0.17648685,0.17181313,0.49660234,0.31783638,0.071036801,0.49439617,0.68058486 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.07728e+00 -3.56054e-06 -5.58810e+00] (Cartesian), [-3.75430257e-08 -1.33060239e-06 -9.99995259e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.563680316001956,0.4076806964928546,0.8670470058189321,100.80418411862262,0.7208865425231834,0.13384365412252341,0.1764868163505311,0.1091505649788731,0.496602305338085,0.8281916085069352,0.0710367635233271,0.6821683604439974,0.6805848177635863,0.505608570600514 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 5.21862507e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.563680316001956,0.4076806964928546,0.8670470058189321,100.80418411862262,0.7208865425231834,0.13384365412252341,0.1764868163505311,0.1091505649788731,0.496602305338085,0.8281916085069352,0.0710367635233271,0.6821683604439974,0.6805848177635863,0.505608570600514 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004334226998283314 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6825,0.47032116,1.1527497,79.2224,0.86623786,0.72121696,0.89045807,0.17617143,0.17191554,0.49667774,0.31798873,0.070696121,0.49437234,0.68055144 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.47637 -2.6726 -5.59355] (Cartesian), [-0.9999935 -0.99999686 -0.99999648] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.550531212445818,0.40799872570810947,0.8674890434178674,100.77757549994628,0.7212234617202669,0.13376566109389953,0.17617793014344274,0.10954544764023688,0.49668424666605193,0.8280879844115145,0.0707026231022938,0.6820147883754393,0.6805579438882341,0.5056311811156586 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.93481697e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.550531212445818,0.40799872570810947,0.8674890434178674,100.77757549994628,0.7212234617202669,0.13376566109389953,0.17617793014344274,0.10954544764023688,0.49668424666605193,0.8280879844115145,0.0707026231022938,0.6820147883754393,0.6805579438882341,0.5056311811156586 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004338800198190493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6732,0.47047522,1.1520835,79.2516,0.86633181,0.72158591,0.89002099,0.17583103,0.17202208,0.49675067,0.31816311,0.070338914,0.49435135,0.68050476 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.0706 -2.6691 -5.57125] (Cartesian), [-1.56107655e-06 -9.99997950e-01 -9.99989751e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.535955799968569,0.40837263198932894,0.8680051875653894,100.74836984381506,0.7215843491320078,0.1336784387967258,0.17582946535914679,0.10998925429032358,0.4967491073372319,0.8279881697429494,0.07033735299013077,0.681847136253352,0.6805032010677365,0.5056588998145992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.16167687e-16] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.535955799968569,0.40837263198932894,0.8680051875653894,100.74836984381506,0.7215843491320078,0.1336784387967258,0.17582946535914679,0.10998925429032358,0.4967491073372319,0.8279881697429494,0.07033735299013077,0.681847136253352,0.6805032010677365,0.5056588998145992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004343765221571806 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6632,0.47065263,1.1512572,79.2838,0.86644769,0.72199933,0.88953752,0.1754633,0.17213126,0.49681832,0.31836335,0.069967961,0.49433507,0.68044084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.86584e-06 -2.70548e-06 -1.51342e-05] (Cartesian), [-1.65091820e-06 -1.01504127e-06 -2.71632278e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.519777389388461,0.40881597531460045,0.8686132815708261,100.71623111311538,0.7219976798018894,0.13354959179619064,0.17546164796840102,0.1104597604917088,0.4968166648413408,0.8278660200115278,0.06996631003515619,0.6816339287724746,0.6804391931086986,0.5056622167242588 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.77703599e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.519777389388461,0.40881597531460045,0.8686132815708261,100.71623111311538,0.7219976798018894,0.13354959179619064,0.17546164796840102,0.1104597604917088,0.4968166648413408,0.8278660200115278,0.06996631003515619,0.6816339287724746,0.6804391931086986,0.5056622167242588 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004349151301544582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6522,0.4708786,1.1503132,79.3193,0.86659155,0.72246545,0.88900073,0.17506653,0.17224112,0.4968762,0.31859341,0.069585576,0.49432605,0.6803558 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.06256 -1.33075 -5.55141] (Cartesian), [-4.90953327e-07 -5.00002621e-01 -9.99990111e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.501772950969495,0.409347737541367,0.8693383750069561,100.6807125964959,0.27753406322644025,0.866601442016383,0.8249329829055447,0.889010617662435,0.5031233108012518,0.17225100835145501,0.9304139334734165,0.31860330057536945,0.3196437093510791,0.4943359362073514 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.01584724e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.501772950969495,0.409347737541367,0.8693383750069561,100.6807125964959,0.27753406322644025,0.866601442016383,0.8249329829055447,0.889010617662435,0.5031233108012518,0.17225100835145501,0.9304139334734165,0.31860330057536945,0.3196437093510791,0.4943359362073514 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004354996823555497 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6404,0.4711368,1.1491561,79.3588,0.86677229,0.72299537,0.88840079,0.17463696,0.17234811,0.49691823,0.31885956,0.069196963,0.49432819,0.68024246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.0579 -1.32869 -5.54029] (Cartesian), [-1.13545767e-06 -4.99987854e-01 -9.99992053e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.481653234166668,0.4099948670360729,0.8702152049225456,100.64116271429444,0.27700349325328455,0.8667802393379476,0.8253619030661938,0.8884087350510201,0.5030806318070047,0.17235605238387164,0.9308019017542741,0.3188675029974519,0.31975640625127677,0.4943361359868117 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 9.0683454e-18] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.481653234166668,0.4099948670360729,0.8702152049225456,100.64116271429444,0.27700349325328455,0.8667802393379476,0.8253619030661938,0.8884087350510201,0.5030806318070047,0.17235605238387164,0.9308019017542741,0.3188675029974519,0.31975640625127677,0.4943361359868117 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361352972596127 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6277,0.47147147,1.1477158,79.4032,0.86700263,0.72360591,0.88772447,0.17416957,0.17244702,0.49693511,0.3191697,0.068808196,0.49434693,0.68009195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.40622 -2.65329 -5.54917] (Cartesian), [-0.99999812 -0.99997845 -0.99999247] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.459003901430023,0.4107981991853096,0.8713002115772558,100.59678381850534,0.7236077858565793,0.13300489297462903,0.1741714505922327,0.11228305559100304,0.49693698876128956,0.8275605113949074,0.06881007601990219,0.6808378266497508,0.6800938328852013,0.5056606009073144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.92981549e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.459003901430023,0.4107981991853096,0.8713002115772558,100.59678381850534,0.7236077858565793,0.13300489297462903,0.1741714505922327,0.11228305559100304,0.49693698876128956,0.8275605113949074,0.06881007601990219,0.6808378266497508,0.6800938328852013,0.5056606009073144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004368300910117953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6141,0.47190111,1.1459005,79.4538,0.86730303,0.72432437,0.88695012,0.17365547,0.17252888,0.49691151,0.31953621,0.068429386,0.49439103,0.67988954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.04694 -2.64929 -5.5156 ] (Cartesian), [-2.69958438e-07 -9.99978302e-01 -9.99989675e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.43318464739566,0.41182518918755046,0.8726846010922615,100.54622997675907,0.724324101051939,0.1327072974626331,0.17365520062239836,0.11306020132093808,0.4969112375405229,0.8274814429094082,0.06842911642477079,0.6804741105140184,0.6798892702644559,0.5056192928275174 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -4.8876166e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.43318464739566,0.41182518918755046,0.8726846010922615,100.54622997675907,0.724324101051939,0.1327072974626331,0.17365520062239836,0.11306020132093808,0.4969112375405229,0.8274814429094082,0.06842911642477079,0.6804741105140184,0.6798892702644559,0.5056192928275174 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043759903737962645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5997,0.4724896,1.143472,79.513,0.86771058,0.72520148,0.88603786,0.17307713,0.17257662,0.49681884,0.31998118,0.068079093,0.49447609,0.67960807 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.04032e+00 -1.06162e-05 -5.50221e+00] (Cartesian), [-1.36841940e-06 -4.01253698e-06 -9.99999073e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.4030513575092955,0.41320261243222567,0.8745363984895685,100.48695967032309,0.7252001125213485,0.13229034586617439,0.1730757591962513,0.11396306780311116,0.49681747527054343,0.8274243090736455,0.06807772458441996,0.6800197436381992,0.6796066997912162,0.5055248356602244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.75197481e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.4030513575092955,0.41320261243222567,0.8745363984895685,100.48695967032309,0.7252001125213485,0.13229034586617439,0.1730757591962513,0.11396306780311116,0.49681747527054343,0.8274243090736455,0.06807772458441996,0.6800197436381992,0.6796066997912162,0.5055248356602244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00438477031047846 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5846,0.47331949,1.1399205,79.5864,0.86830838,0.72635578,0.88489987,0.17239132,0.17255038,0.49659126,0.32055344,0.067796726,0.49463607,0.67918653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.98962e-06 -2.64329e+00 -1.31205e-06] (Cartesian), [-1.13584965e-06 -9.99983402e-01 -2.33541830e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.36598405852028,0.4152278500561618,0.8772564498826393,100.41363544721862,0.7263546457546408,0.13169138591823026,0.17239017985962035,0.11509989549823096,0.4965901250525697,0.8274493885738408,0.06779559031241611,0.6794463227301897,0.6791853939418782,0.5053636994759159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.32524197e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.36598405852028,0.4152278500561618,0.8772564498826393,100.41363544721862,0.7263546457546408,0.13169138591823026,0.17239017985962035,0.11509989549823096,0.4965901250525697,0.8274493885738408,0.06779559031241611,0.6794463227301897,0.6791853939418782,0.5053636994759159 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00439618267910636 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5699,0.47496364,1.1329647,79.695,0.8694465,0.72831017,0.88317083,0.17139538,0.17227448,0.49594018,0.32145974,0.067744495,0.49500868,0.67836081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31043 -2.6455 -0.0288876] (Cartesian), [-9.99998673e-01 -9.99994236e-01 -1.07858058e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.31050557109106,0.4192239781615281,0.8826346491168111,100.30497982348818,0.7283114969589914,0.13055242291754032,0.17139670822181197,0.11682808792187749,0.4959415060698982,0.8277244421314722,0.06774582231641069,0.6785391803920704,0.6783621413988847,0.5049902442372176 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 1.41249618e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.31050557109106,0.4192239781615281,0.8826346491168111,100.30497982348818,0.7283114969589914,0.13055242291754032,0.17139670822181197,0.11682808792187749,0.4959415060698982,0.8277244421314722,0.06774582231641069,0.6785391803920704,0.6783621413988847,0.5049902442372176 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004422729859242965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6353,0.49789718,1.0217025,79.7873,0.88107219,0.75956764,0.87557128,0.15458909,0.16302791,0.48685555,0.33251354,0.075119386,0.49952941,0.66703395 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.75753 -1.4029 0.0274861] (Cartesian), [-9.99998533e-01 -5.00000400e-01 -2.26633898e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.757606321335672,0.48732018099032887,0.9787494487363245,100.21272524182606,0.24043382337190478,0.8810699205423589,0.8454123724879739,0.8755690149055035,0.5131459188202592,0.16302564533645425,0.9248820817956835,0.33251127422970006,0.3329675181605867,0.4995271397980803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.06110571e-16] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.757606321335672,0.48732018099032887,0.9787494487363245,100.21272524182606,0.24043382337190478,0.8810699205423589,0.8454123724879739,0.8755690149055035,0.5131459188202592,0.16302564533645425,0.9248820817956835,0.33251127422970006,0.3329675181605867,0.4995271397980803 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004428959025372028 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6143,0.49796056,1.0219974,79.8237,0.88143949,0.76011791,0.87469735,0.15437577,0.16326124,0.48704271,0.33331786,0.074994837,0.49943172,0.66686186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.13755e-06 -1.39786e+00 -9.21470e-06] (Cartesian), [-1.52608604e-06 -5.00010465e-01 -1.67323989e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.737782764883895,0.48723724870776525,0.97847516793362,100.17634357744566,0.23988056117957535,0.8814378128323943,0.8456227062520743,0.8746956738973277,0.5129557604092907,0.1632595688018097,0.9250036370706793,0.3333161883377018,0.33313661811288364,0.49943005163775966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 4.02478145e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.737782764883895,0.48723724870776525,0.97847516793362,100.17634357744566,0.23988056117957535,0.8814378128323943,0.8456227062520743,0.8746956738973277,0.5129557604092907,0.1632595688018097,0.9250036370706793,0.3333161883377018,0.33313661811288364,0.49943005163775966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00443546288736737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5916,0.49806853,1.0224086,79.8622,0.88181393,0.7606613,0.87377513,0.15418796,0.16350201,0.48722342,0.33414155,0.074876387,0.49934672,0.66668057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.96184 -1.3925 -5.50824] (Cartesian), [-8.43161722e-07 -4.99999682e-01 -9.99992876e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.716876972176184,0.4871543996771598,0.9780912925141669,100.13781146475205,0.239337856237269,0.8818210586261479,0.8458111998193021,0.8737822566508395,0.5127757324983244,0.1635091333381533,0.9251227694135093,0.33414867176303265,0.33331858644579726,0.4993538426382105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -7.10797557e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.716876972176184,0.4871543996771598,0.9780912925141669,100.13781146475205,0.239337856237269,0.8818210586261479,0.8458111998193021,0.8737822566508395,0.5127757324983244,0.1635091333381533,0.9251227694135093,0.33414867176303265,0.33331858644579726,0.4993538426382105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004442218876867311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5672,0.49825765,1.02292,79.9032,0.88219113,0.76119908,0.87280489,0.15402897,0.16374684,0.48739471,0.33498073,0.074764448,0.49928114,0.66648799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.60270e-06 -1.38695e+00 -1.37527e-05] (Cartesian), [-1.40565857e-06 -4.99998947e-01 -2.51290794e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.694783435135881,0.4870959316602421,0.9775896482038142,100.09679900917844,0.23879950997600274,0.8821886165546138,0.8459696216721349,0.8728023818174002,0.5126038889238145,0.1637443300693311,0.9252341466678946,0.3349782175222924,0.33351060458570525,0.49927862587510985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 4.35659765e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.694783435135881,0.4870959316602421,0.9775896482038142,100.09679900917844,0.23879950997600274,0.8821886165546138,0.8459696216721349,0.8728023818174002,0.5126038889238145,0.1637443300693311,0.9252341466678946,0.3349782175222924,0.33351060458570525,0.49927862587510985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004449206829443626 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5408,0.49855617,1.0235706,79.9467,0.88257059,0.76173242,0.87178811,0.15390167,0.16399392,0.48755397,0.33583163,0.074658321,0.4992375,0.66628345 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.72171 -1.3812 -5.44052] (Cartesian), [-0.99998809 -0.50000022 -0.99999022] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.671444113612141,0.48707149925253657,0.9769708745373167,100.05330510134434,0.23827948969911938,0.8825803692974548,0.8461102376307401,0.8717978924049223,0.5124579429772835,0.1640037043564877,0.925353589960177,0.3358414105225629,0.33372846103531306,0.4992472833263839 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.53616495e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.671444113612141,0.48707149925253657,0.9769708745373167,100.05330510134434,0.23827948969911938,0.8825803692974548,0.8461102376307401,0.8717978924049223,0.5124579429772835,0.1640037043564877,0.925353589960177,0.3358414105225629,0.33372846103531306,0.4992472833263839 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004456408970885124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5126,0.49894786,1.0243442,79.9926,0.88295238,0.76226316,0.87072636,0.15380886,0.16424126,0.48769848,0.33669052,0.074556933,0.49921832,0.666066 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.70378 -1.37525 -5.41578] (Cartesian), [-0.99999799 -0.49999821 -0.99999488] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.646801588649557,0.4870916391565393,0.9762372976813474,100.00736061371273,0.23773884932351153,0.8829575087311672,0.8461931458477019,0.8707314856139936,0.5123035260031004,0.16424637933741648,0.9254450772391216,0.3366956419600644,0.3339360085656664,0.4992234461928722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 5.72332968e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.646801588649557,0.4870916391565393,0.9762372976813474,100.00736061371273,0.23773884932351153,0.8829575087311672,0.8461931458477019,0.8707314856139936,0.5123035260031004,0.16424637933741648,0.9254450772391216,0.3366956419600644,0.3339360085656664,0.4992234461928722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044638066640151595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.4825,0.49946192,1.0252257,80.0409,0.88333716,0.76279316,0.86962184,0.15375321,0.16448724,0.48782559,0.33755359,0.074458638,0.49922496,0.66583521 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.68481e+00 -1.06671e-05 -5.38932e+00] (Cartesian), [-9.99998937e-01 -3.89557985e-06 -9.99998927e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.620809060942787,0.4871642637664027,0.9753941527307087,99.95912959801316,0.7627942215490728,0.11666391127861342,0.15375427151710142,0.13037922849232464,0.4878266540304299,0.8355138316279782,0.07445970087919451,0.6624474878452276,0.6658362720527915,0.5007761124647547 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 7.23870417e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.620809060942787,0.4871642637664027,0.9753941527307087,99.95912959801316,0.7627942215490728,0.11666391127861342,0.15375427151710142,0.13037922849232464,0.4878266540304299,0.8355138316279782,0.07445970087919451,0.6624474878452276,0.6658362720527915,0.5007761124647547 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004471384001020634 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.4505,0.50006421,1.0262178,80.0911,0.88372665,0.76332457,0.8684771,0.15373709,0.16473061,0.48793273,0.33841713,0.07436123,0.49925797,0.6655908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.66476 -1.36279 -5.3611 ] (Cartesian), [-0.99999155 -0.49998751 -0.99999455] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.593431526252237,0.4872944413469294,0.9744503394007259,99.90889671534372,0.23668388117479822,0.8837320979491863,0.8462713640607413,0.8684825539297691,0.5120757286327184,0.1647360639198876,0.9256472244068306,0.33842258193241337,0.33441765528493184,0.49926342340248797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.72768983e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.593431526252237,0.4872944413469294,0.9744503394007259,99.90889671534372,0.23668388117479822,0.8837320979491863,0.8462713640607413,0.8684825539297691,0.5120757286327184,0.1647360639198876,0.9256472244068306,0.33842258193241337,0.33441765528493184,0.49926342340248797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004479125769824108 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.4167,0.50080307,1.0273044,80.1429,0.88412295,0.76385957,0.86729497,0.15376264,0.16497035,0.4880174,0.33927745,0.07426214,0.49931737,0.66533263 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.64364 -1.35635 -5.3312 ] (Cartesian), [-0.999989 -0.50000273 -0.99999405] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.564640342192967,0.48748616626161273,0.9734171263623219,99.85706407247895,0.2361514283913242,0.8841289027452364,0.8462483596088028,0.8673009242755683,0.5119936020499729,0.16497630710200362,0.925748862441651,0.339283405510294,0.3346783752273761,0.49932332783349653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.40239465e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.564640342192967,0.48748616626161273,0.9734171263623219,99.85706407247895,0.2361514283913242,0.8841289027452364,0.8462483596088028,0.8673009242755683,0.5119936020499729,0.16497630710200362,0.925748862441651,0.339283405510294,0.3346783752273761,0.49932332783349653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004487016698509444 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.3812,0.50163532,1.0284695,80.1959,0.88452824,0.7644001,0.86607864,0.15383165,0.16520586,0.4880775,0.34013088,0.074158307,0.49940272,0.66506087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.53439e+00 -1.34971e+00 3.47077e-03] (Cartesian), [-9.99995317e-01 -5.00010196e-01 -2.02768249e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.53441886137735,0.4877413554536198,0.9723071250809043,99.8041188799325,0.23560458246495064,0.8845262109165377,0.8461730284779279,0.8660766114509255,0.5119271778035626,0.16520383038015485,0.92584637596135,0.3401288567708147,0.3349438090159529,0.49940068936327187 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.90805485e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.53441886137735,0.4877413554536198,0.9723071250809043,99.8041188799325,0.23560458246495064,0.8845262109165377,0.8461730284779279,0.8660766114509255,0.5119271778035626,0.16520383038015485,0.92584637596135,0.3401288567708147,0.3349438090159529,0.49940068936327187 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004495043165141246 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.3439,0.50257303,1.0297348,80.2494,0.88494462,0.76494787,0.8648315,0.15394564,0.16543671,0.488111,0.34097381,0.074046376,0.49951348,0.66477568 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.904722 -1.34285 -5.26675 ] (Cartesian), [-2.69765171e-06 -5.00002578e-01 -9.99996773e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.502753955668397,0.4880621914417329,0.9711339824087479,99.75062200418007,0.23504943349121943,0.8849478452684689,0.846051664539266,0.8648347264323248,0.5118863011850832,0.1654399346755997,0.9259509265078978,0.34097703355355913,0.3352216268574053,0.499516704907246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -9.85792483e-19] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.502753955668397,0.4880621914417329,0.9711339824087479,99.75062200418007,0.23504943349121943,0.8849478452684689,0.846051664539266,0.8648347264323248,0.5118863011850832,0.1654399346755997,0.9259509265078978,0.34097703355355913,0.3352216268574053,0.499516704907246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004503191044691837 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.3051,0.50359088,1.0310079,80.3028,0.88537373,0.76550419,0.86355715,0.1541058,0.16566278,0.48811625,0.34180263,0.073922657,0.49964915,0.66447729 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.46958e+00 -1.33579e+00 -2.82711e-03] (Cartesian), [-9.99989235e-01 -4.99987174e-01 -6.50214529e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.469640191169405,0.48845050857544126,0.9699109723799106,99.69718358007748,0.23450657758477256,0.8853730828921345,0.8459049608206313,0.8635564949248673,0.5118945129537908,0.16566213289473564,0.9260881081098917,0.34180198029149533,0.3355334731383359,0.4996485003963351 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.56374768e-19] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.469640191169405,0.48845050857544126,0.9699109723799106,99.69718358007748,0.23450657758477256,0.8853730828921345,0.8459049608206313,0.8635564949248673,0.5118945129537908,0.16566213289473564,0.9260881081098917,0.34180198029149533,0.3355334731383359,0.4996485003963351 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004511447071526855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.2647,0.50473911,1.0323665,80.3556,0.88581672,0.76606996,0.86225929,0.15431309,0.16588415,0.48809182,0.34261388,0.073783199,0.49980942,0.66416593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.56766e-06 -1.32866e+00 -5.59229e-06] (Cartesian), [-1.93599726e-06 -5.00011854e-01 -1.07544926e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.435077068944718,0.48890879910203217,0.9686502871372662,99.64444155775807,0.2339281026891613,0.8858156403114894,0.8456849712600607,0.8622582179903995,0.5119062463808337,0.16588307952126824,0.9262148646122368,0.3426128074433863,0.33583212952133534,0.4998083468675931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 0.0000000e+00 7.8768007e-18] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.435077068944718,0.48890879910203217,0.9686502871372662,99.64444155775807,0.2339281026891613,0.8858156403114894,0.8456849712600607,0.8622582179903995,0.5119062463808337,0.16588307952126824,0.9262148646122368,0.3426128074433863,0.33583212952133534,0.4998083468675931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00451979792695349 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.2229,0.50594497,1.033736,80.4069,0.88627427,0.76664575,0.86094169,0.15456813,0.16610114,0.48803649,0.34340423,0.073623936,0.49999403,0.6638418 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02548e-05 -1.32124e+00 -1.44318e-05] (Cartesian), [-2.35501269e-06 -4.99992340e-01 -2.79910058e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.399069980224585,0.4894399397291781,0.9673628567297463,99.59307711342558,0.23335189551527513,0.8862714715165101,0.8454295118470236,0.8609388957384292,0.5119611565394266,0.16609834127139989,0.926373708911292,0.3434014309395037,0.33615584712199365,0.49999123199480255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.17374215e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.399069980224585,0.4894399397291781,0.9673628567297463,99.59307711342558,0.23335189551527513,0.8862714715165101,0.8454295118470236,0.8609388957384292,0.5119611565394266,0.16609834127139989,0.926373708911292,0.3434014309395037,0.33615584712199365,0.49999123199480255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004528231548284287 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.1796,0.50727855,1.0351378,80.4562,0.8867467,0.7672317,0.85960804,0.15487124,0.1663143,0.4879492,0.34417059,0.073440756,0.50020279,0.66350501 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.49159 -1.31376 -5.11775] (Cartesian), [-0.99999086 -0.50001279 -0.99998771] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.361630208825481,0.49004737315695696,0.9660576347946506,99.54379512098694,0.23277744560017943,0.8867589932065238,0.8451379025131915,0.8596203309547694,0.5120599474082459,0.16632658892866448,0.9265683871982393,0.344182879848943,0.33650413782620814,0.5002150847448965 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 8.77715921e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.361630208825481,0.49004737315695696,0.9660576347946506,99.54379512098694,0.23277744560017943,0.8867589932065238,0.8451379025131915,0.8596203309547694,0.5120599474082459,0.16632658892866448,0.9265683871982393,0.344182879848943,0.33650413782620814,0.5002150847448965 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045367375160983185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.1351,0.50867559,1.0365524,80.5027,0.88723402,0.76782741,0.85826196,0.15522225,0.16652447,0.48782909,0.3449102,0.07322955,0.5004353,0.66315575 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.861026 -1.30606 -5.0624 ] (Cartesian), [-1.36933843e-06 -5.00009752e-01 -9.99999401e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.322779134234204,0.4907340676746935,0.9647413284379275,99.4973094871216,0.23217122532212575,0.8872346240005258,0.8447763822489489,0.8582625633219423,0.5121695368147474,0.1665250734248871,0.9267690808946993,0.3449108037788746,0.33684288518340333,0.5004359041075017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 7.26914109e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.322779134234204,0.4907340676746935,0.9647413284379275,99.4973094871216,0.23217122532212575,0.8872346240005258,0.8447763822489489,0.8582625633219423,0.5121695368147474,0.1665250734248871,0.9267690808946993,0.3449108037788746,0.33684288518340333,0.5004359041075017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045453056116509915 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.0893,0.51016839,1.037962,80.5456,0.88773608,0.76843233,0.85690679,0.15562094,0.1667327,0.487675,0.34562046,0.072986386,0.50069129,0.662794 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.28246e+00 -1.73946e-06 -1.69099e-02] (Cartesian), [-9.99989451e-01 -6.69952500e-07 6.94058355e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.282542211698076,0.4915044547398684,0.9634170881687905,99.45438637464122,0.7684428791352493,0.11226461294445866,0.1556314910135883,0.14309389951455542,0.487685544461137,0.8332679912742238,0.07299693484506076,0.6543802341834097,0.6628045449172997,0.49930940093615006 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.19604388e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.282542211698076,0.4915044547398684,0.9634170881687905,99.45438637464122,0.7684428791352493,0.11226461294445866,0.1556314910135883,0.14309389951455542,0.487685544461137,0.8332679912742238,0.07299693484506076,0.6543802341834097,0.6628045449172997,0.49930940093615006 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004553927418509455 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.0422,0.51176074,1.0394272,80.5842,0.88825278,0.76904545,0.8555456,0.15606653,0.16694036,0.48748567,0.34629915,0.072707578,0.50096992,0.66241985 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.843051 -1.29019 -4.9712 ] (Cartesian), [-1.76501661e-06 -4.99986812e-01 -9.99986843e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.240957682329235,0.4923619343779129,0.9620849274571461,99.4158291513125,0.2309527892614116,0.888265939513095,0.843931701987966,0.8555587597201653,0.5125125640124832,0.1669535193620968,0.9272906569218402,0.34631230872602137,0.3375783870657323,0.5009830812963991 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.92678963e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.240957682329235,0.4923619343779129,0.9620849274571461,99.4158291513125,0.2309527892614116,0.888265939513095,0.843931701987966,0.8555587597201653,0.5125125640124832,0.1669535193620968,0.9272906569218402,0.34631230872602137,0.3375783870657323,0.5009830812963991 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004562596707429061 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.994,0.51347617,1.040869,80.6175,0.88878427,0.76966546,0.85418111,0.15655788,0.1671491,0.48725945,0.34694437,0.072389713,0.5012699,0.66203339 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 8.34135e-01 -9.91831e-06 -4.92384e+00] (Cartesian), [-1.12309695e-06 -3.86790293e-06 -9.99998664e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.19807339556308,0.49330975625435974,0.96074098859536,99.38247596658601,0.7696643393582963,0.11121706265153897,0.15655676025518472,0.14582023024511503,0.48725832790826096,0.8328522374881928,0.0723885898058183,0.6530569616898738,0.6620322646585215,0.4987314319135818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -9.27150943e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.19807339556308,0.49330975625435974,0.96074098859536,99.38247596658601,0.7696643393582963,0.11121706265153897,0.15655676025518472,0.14582023024511503,0.48725832790826096,0.8328522374881928,0.0723885898058183,0.6530569616898738,0.6620322646585215,0.4987314319135818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004571308280669356 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.9446,0.51528941,1.042329,80.6448,0.88933109,0.7702909,0.85281555,0.15709363,0.16736084,0.48699408,0.34755441,0.072029661,0.50158943,0.66163477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.15383e+00 -1.03935e-05 -2.27584e-02] (Cartesian), [-9.99986787e-01 -4.07930826e-06 -5.43431024e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.15394878437845,0.49435074919651145,0.9593767418846227,99.35523627328912,0.7703041100157662,0.11066837109273742,0.15710684532396346,0.1471839042469738,0.48700729354531935,0.8326386145877973,0.07204287390234487,0.6524450460109605,0.6616479801975839,0.4984100241765108 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.77119619e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.15394878437845,0.49435074919651145,0.9593767418846227,99.35523627328912,0.7703041100157662,0.11066837109273742,0.15710684532396346,0.1471839042469738,0.48700729354531935,0.8326386145877973,0.07204287390234487,0.6524450460109605,0.6616479801975839,0.4984100241765108 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004580058352038929 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.894,0.51722517,1.04387,80.665,0.88989383,0.77091901,0.85145134,0.15767122,0.16757823,0.48668788,0.34812781,0.071624504,0.50192534,0.66122492 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38818e-05 -1.26566e+00 -6.57717e-07] (Cartesian), [-2.73694040e-06 -5.00012006e-01 -1.22649525e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.108663988039749,0.49548359897545147,0.9579803841342281,99.33497437757316,0.22907824909251784,0.8898937043852033,0.8423260456371442,0.8514512192834194,0.5133093834855624,0.16757810398623407,0.9283727592932458,0.3481276881211737,0.3387723468564061,0.5019252161698557 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 4.04592702e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.108663988039749,0.49548359897545147,0.9579803841342281,99.33497437757316,0.22907824909251784,0.8898937043852033,0.8423260456371442,0.8514512192834194,0.5133093834855624,0.16757810398623407,0.9283727592932458,0.3481276881211737,0.3387723468564061,0.5019252161698557 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004588845788460911 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.8422,0.51928875,1.0454545,80.6772,0.89047459,0.77154907,0.85008903,0.15828956,0.16780325,0.48633552,0.34866307,0.07117164,0.50227523,0.66080346 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.808027 -1.25725 -4.77429 ] (Cartesian), [-3.63416710e-08 -4.99998037e-01 -9.99988533e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.062293620786937,0.49671355694410035,0.9565308957621023,99.32283952886742,0.22845089713688704,0.8904860592647594,0.8417104054846563,0.8501004971896098,0.5136644412605493,0.1678147144584028,0.9288283233656784,0.3486745382102785,0.33919650543659596,0.5022866944742166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.68252293e-19] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.062293620786937,0.49671355694410035,0.9565308957621023,99.32283952886742,0.22845089713688704,0.8904860592647594,0.8417104054846563,0.8501004971896098,0.5136644412605493,0.1678147144584028,0.9288283233656784,0.3486745382102785,0.33919650543659596,0.5022866944742166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004592423727500118 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.7893,0.52149583,1.047105,80.68,0.89107631,0.77217923,0.84872901,0.15894642,0.16803852,0.4859314,0.34915881,0.070668709,0.50263514,0.66037071 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.01482 -2.49759 -0.0255744] (Cartesian), [-9.99989972e-01 -9.99977063e-01 -1.38228983e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.014936574808047,0.49804165063896094,0.9550015272045285,99.32004769894007,0.7721892561354708,0.10892231042702671,0.15895644516626994,0.1512696085310854,0.48594143073600016,0.8319600998422763,0.07067873684080483,0.6508398075468247,0.6603807384368159,0.497363481021744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.45397331e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.014936574808047,0.49804165063896094,0.9550015272045285,99.32004769894007,0.7721892561354708,0.10892231042702671,0.15895644516626994,0.1512696085310854,0.48594143073600016,0.8319600998422763,0.07067873684080483,0.6508398075468247,0.6603807384368159,0.497363481021744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004593543752964826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.735,0.52390707,1.0489335,80.6721,0.89170303,0.77280772,0.84737102,0.1596393,0.16828683,0.4854682,0.34961362,0.070113792,0.50300021,0.65992717 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.17501 -1.24035 -4.69403] (Cartesian), [-0.99999848 -0.4999969 -0.99998851] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.9667052508471325,0.49946901455058806,0.9533567313334486,99.32791205563186,0.22719379977554355,0.8917145177930423,0.8403622171833736,0.8473825131828956,0.5145333221788886,0.1682983168974359,0.9298877252850124,0.34962511091497683,0.3400743473308332,0.5030116948796906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -8.52683411e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.9667052508471325,0.49946901455058806,0.9533567313334486,99.32791205563186,0.22719379977554355,0.8917145177930423,0.8403622171833736,0.8473825131828956,0.5145333221788886,0.1682983168974359,0.9298877252850124,0.34962511091497683,0.3400743473308332,0.5030116948796906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004594315892983547 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.6795,0.52650924,1.0509029,80.6519,0.89236094,0.77343301,0.84601368,0.16036526,0.16855097,0.48493552,0.35002596,0.069505287,0.50336441,0.65947319 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.91762 -1.23191 -0.0253416] (Cartesian), [-9.99990715e-01 -5.00010476e-01 -1.75812818e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.9177322932250025,0.5009968477842123,0.9515485883051101,99.34812079179143,0.226576278062399,0.8923591820638785,0.8396440290088107,0.8460119253488165,0.5150737646355732,0.16854920945127128,0.9305039979091299,0.35002420155781433,0.3405360971224045,0.5033626519288714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.48446569e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.9177322932250025,0.5009968477842123,0.9515485883051101,99.34812079179143,0.226576278062399,0.8923591820638785,0.8396440290088107,0.8460119253488165,0.5150737646355732,0.16854920945127128,0.9305039979091299,0.35002420155781433,0.3405360971224045,0.5033626519288714 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004594706717219816 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.6224,0.52935704,1.0531758,80.6173,0.89305869,0.77405395,0.84465415,0.16112114,0.16883365,0.48431914,0.35039391,0.068842264,0.5037203,0.65900908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11460e-05 -1.22346e+00 -4.94863e-06] (Cartesian), [-2.46071307e-06 -5.00008300e-01 -1.07279666e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.868171117283085,0.502628055561697,0.9495125081455912,99.38271211049161,0.22594359250710339,0.8930576182007228,0.8388763991360699,0.8446530765583478,0.5156783950454893,0.16883258196581408,0.9311552756686279,0.3503928391616198,0.3409884611966494,0.5037192296541559 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 8.57619296e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.868171117283085,0.502628055561697,0.9495125081455912,99.38271211049161,0.22594359250710339,0.8930576182007228,0.8388763991360699,0.8446530765583478,0.5156783950454893,0.16883258196581408,0.9311552756686279,0.3503928391616198,0.3409884611966494,0.5037192296541559 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004594671560668671 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.5636,0.53251819,1.0557893,80.5656,0.893809,0.77467028,0.84328739,0.16190379,0.16913725,0.48359823,0.35071487,0.068124312,0.5040588,0.65853454 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.44504e-07 -1.21511e+00 -6.24545e-07] (Cartesian), [-1.14339196e-07 -5.00012792e-01 -1.38256379e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.818200591473424,0.5043704141288933,0.9471587291813701,99.43444322695875,0.22532960855637407,0.8938088593302851,0.8380960932093744,0.8432872489666006,0.5164016524420645,0.16913711626398564,0.9318755735000936,0.35071473097378547,0.34146534101043446,0.5040586596124583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.12097936e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.818200591473424,0.5043704141288933,0.9471587291813701,99.43444322695875,0.22532960855637407,0.8938088593302851,0.8380960932093744,0.8432872489666006,0.5164016524420645,0.16913711626398564,0.9318755735000936,0.35071473097378547,0.34146534101043446,0.5040586596124583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004594145859393593 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.5027,0.53607835,1.0589202,80.4924,0.89462996,0.7752843,0.84190486,0.16271227,0.16946329,0.4827397,0.35098422,0.067349045,0.50436875,0.65804752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00471 -1.2069 -4.45847] (Cartesian), [-0.99999357 -0.50000146 -0.99999612] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.768026088752952,0.5062457529180436,0.9443559097179159,99.50762641322623,0.22472212901224653,0.894633835645779,0.8372941566322871,0.8419087397969824,0.5172667235969381,0.16946716385127125,0.93265738185967,0.3509880928681872,0.3419589065637667,0.5043726248086671 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -2.08269021e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.768026088752952,0.5062457529180436,0.9443559097179159,99.50762641322623,0.22472212901224653,0.894633835645779,0.8372941566322871,0.8419087397969824,0.5172667235969381,0.16946716385127125,0.93265738185967,0.3509880928681872,0.3419589065637667,0.5043726248086671 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004593027683673219 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.439,0.54023429,1.0628295,80.3902,0.89554867,0.77590437,0.84049112,0.16355196,0.16981123,0.48168607,0.35119317,0.066508187,0.50463611,0.65754133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.757697 -1.19904 -4.37384 ] (Cartesian), [ 7.41119830e-08 -4.99986531e-01 -9.99989425e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.717892831621376,0.5083084095834081,0.9408927425735244,99.60982037362702,0.22409570095128806,0.8955592428969803,0.8364481166826909,0.8405016902479785,0.5183139995957355,0.169821802684887,0.9334918869214963,0.3512037489658064,0.3424587460648034,0.5046466890685601 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -2.99332398e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.717892831621376,0.5083084095834081,0.9408927425735244,99.60982037362702,0.22409570095128806,0.8955592428969803,0.8364481166826909,0.8405016902479785,0.5183139995957355,0.169821802684887,0.9334918869214963,0.3512037489658064,0.3424587460648034,0.5046466890685601 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004591135926629476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.3711,0.54540047,1.0679463,80.2444,0.89661219,0.7765526,0.83901368,0.16444247,0.17017514,0.4803259,0.35132372,0.065583059,0.50484029,0.6569984 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.91471 -1.19201 -4.31943] (Cartesian), [-0.99998785 -0.50001228 -0.99998696] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.66814274017358,0.5106873532325136,0.9363762916044489,99.75560710739117,0.22345954906027488,0.8966252353768707,0.8355696761404952,0.8390267230411177,0.5196862469824426,0.17018818234902833,0.9344290891468279,0.35133676634104205,0.3430137441653647,0.5048533280085805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -7.94296111e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.66814274017358,0.5106873532325136,0.9363762916044489,99.75560710739117,0.22345954906027488,0.8966252353768707,0.8355696761404952,0.8390267230411177,0.5196862469824426,0.17018818234902833,0.9344290891468279,0.35133676634104205,0.3430137441653647,0.5048533280085805 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045880990369005946 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.2955,0.55248516,1.0753812,80.0202,0.89791027,0.7772948,0.83739378,0.1654548,0.17053127,0.4783956,0.35132815,0.064512408,0.50495027,0.65636383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.751162 -1.1866 -4.22931 ] (Cartesian), [ 1.24730214e-07 -4.99999059e-01 -9.99999378e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.619297728927994,0.5137587156847467,0.9299034902025363,99.97978206887954,0.22270531992435805,0.8979108933552524,0.8345453261463853,0.8373944021213742,0.5216045275226358,0.17053189692585935,0.9354877170287339,0.3513287683534627,0.34363629126307327,0.5049508913750973 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.80555948e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.619297728927994,0.5137587156847467,0.9299034902025363,99.97978206887954,0.22270531992435805,0.8979108933552524,0.8345453261463853,0.8373944021213742,0.5216045275226358,0.17053189692585935,0.9354877170287339,0.3513287683534627,0.34363629126307327,0.5049508913750973 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004582602284543513 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.1924,0.56716916,1.0905925,79.532,0.89963163,0.77859336,0.83523201,0.16719459,0.17068042,0.47455291,0.35089362,0.06271735,0.50499283,0.65523085 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59612e-05 -1.18891e+00 -2.91238e-06] (Cartesian), [-3.60865316e-06 -5.00014010e-01 -7.11838444e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.572156935001834,0.5200506915346255,0.9169400246806593,100.46796404750694,0.22140303306214548,0.899630921803007,0.832801803738709,0.8352313001160223,0.5254434856394097,0.17067971009154514,0.937279041665438,0.350892911923502,0.34476554271248405,0.5049921133522899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.53755789e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.572156935001834,0.5200506915346255,0.9169400246806593,100.46796404750694,0.22140303306214548,0.899630921803007,0.832801803738709,0.8352313001160223,0.5254434856394097,0.17067971009154514,0.937279041665438,0.350892911923502,0.34476554271248405,0.5049921133522899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004895541276395451 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.1791,0.92390928,1.4977824,107.536,0.7058637,0.78743274,0.95550752,0.18234959,0.53532047,0.39637607,0.33681936,0.99525378,0.11706852,0.6063848 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.37571e-06 -1.46860e+00 -2.15074e-06] (Cartesian), [-2.10977801e-06 -5.00002911e-01 -8.81289506e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.863881435957121,0.6038763362410403,0.6536179812611189,111.0173215784073,0.21256514668096593,0.918430071247267,0.8176482961832319,0.7731570471722464,0.6036218207301847,0.13894351425023888,0.004744108311891537,0.3415646987266254,0.3936130880476201,0.5106828403039032 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.32382097e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.863881435957121,0.6038763362410403,0.6536179812611189,111.0173215784073,0.21256514668096593,0.918430071247267,0.8176482961832319,0.7731570471722464,0.6036218207301847,0.13894351425023888,0.004744108311891537,0.3415646987266254,0.3936130880476201,0.5106828403039032 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00489319562654459 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.1372,0.92595308,1.5011156,107.4321,0.70541022,0.78724956,0.95425862,0.18265536,0.5347461,0.39601974,0.33523333,0.99481877,0.11658649,0.60576262 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11437e-05 -1.45245e+00 -3.11542e-06] (Cartesian), [-2.57274816e-06 -4.99997053e-01 -1.25021111e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.813262590580723,0.6035235077322011,0.6517854766328836,111.01925179703142,0.2127478679760626,0.918159407170497,0.8173420722187712,0.7716020099123675,0.6039776842986373,0.13872510377354863,0.0051786579963131185,0.3404133115867014,0.39423480732847316,0.5108226238465616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 4.77208169e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.813262590580723,0.6035235077322011,0.6517854766328836,111.01925179703142,0.2127478679760626,0.918159407170497,0.8173420722187712,0.7716020099123675,0.6039776842986373,0.13872510377354863,0.0051786579963131185,0.3404133115867014,0.39423480732847316,0.5108226238465616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004890386377629299 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.095,0.92804523,1.5045557,107.3204,0.70485999,0.78705006,0.95293435,0.18293624,0.53412132,0.39566144,0.33358909,0.99439245,0.11602749,0.60511994 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.78873 -1.43616 -2.70728] (Cartesian), [-0.9999929 -0.50001019 -0.99999359] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.762541403193091,0.6030942718487781,0.6498690688192184,111.02504193462971,0.2129570386712274,0.9178163358097575,0.8170708659492376,0.7700045224598937,0.6043456679199157,0.13846629365768193,0.005614656152608255,0.3392030493409508,0.3948871597732291,0.5109139513503851 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -1.0264213e-16] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.762541403193091,0.6030942718487781,0.6498690688192184,111.02504193462971,0.2129570386712274,0.9178163358097575,0.8170708659492376,0.7700045224598937,0.6043456679199157,0.13846629365768193,0.005614656152608255,0.3392030493409508,0.3948871597732291,0.5109139513503851 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004887096726206219 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.0525,0.93012285,1.5081736,107.2004,0.7042123,0.78683545,0.9515245,0.18319379,0.53344003,0.39530104,0.33187575,0.99397393,0.11538858,0.60445468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 0.956751 -1.41959 -2.89868 ] (Cartesian), [-2.46271958e-06 -4.99988062e-01 -9.99984839e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.7117623532705535,0.6025872230388721,0.6478561493231347,111.03415888540714,0.2131620922175661,0.9173920185529525,0.8168037501478824,0.7683458739303766,0.6046964957941354,0.13815414769887546,0.006023610567852833,0.33791698715686724,0.3955428587362566,0.510949058797975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.76980587e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.7117623532705535,0.6025872230388721,0.6478561493231347,111.03415888540714,0.2131620922175661,0.9173920185529525,0.8168037501478824,0.7683458739303766,0.6046964957941354,0.13815414769887546,0.006023610567852833,0.33791698715686724,0.3955428587362566,0.510949058797975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004883314456125484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.0098,0.93225463,1.5118945,107.0717,0.70346813,0.78660564,0.95002292,0.18342762,0.5327003,0.3949374,0.33008714,0.99356117,0.11466891,0.60376367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71013 -1.40295 -2.63476] (Cartesian), [-0.99999496 -0.49999937 -1.0000006 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.660954910518279,0.6020018584849246,0.6457418249074844,111.04676970253598,0.21339940165875326,0.9168618958744741,0.8165774198030917,0.7665947038739689,0.6050676401452093,0.1377623053762398,0.006443864727967208,0.33652537258056947,0.39624137132489645,0.5109046488257825 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 8.22973167e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.660954910518279,0.6020018584849246,0.6457418249074844,111.04676970253598,0.21339940165875326,0.9168618958744741,0.8165774198030917,0.7665947038739689,0.6050676401452093,0.1377623053762398,0.006443864727967208,0.33652537258056947,0.39624137132489645,0.5109046488257825 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004879038169150861 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.9668,0.93440744,1.5158083,106.934,0.70263249,0.78635892,0.94843279,0.18363455,0.53190784,0.39456859,0.32822603,0.99315072,0.11387273,0.60304281 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.47066e-05 -1.38609e+00 -1.03995e-05] (Cartesian), [-4.00579793e-06 -4.99988118e-01 -4.00318380e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.610117108486024,0.6013395787881197,0.6435358609484615,111.06393598689858,0.21363707142480082,0.9162695629930915,0.8163614452131069,0.7647942351217871,0.6054274003663149,0.13733524204457392,0.006845275961562258,0.33507131050659034,0.3969531818605123,0.5108259114362386 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.41035974e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.610117108486024,0.6013395787881197,0.6435358609484615,111.06393598689858,0.21363707142480082,0.9162695629930915,0.8163614452131069,0.7647942351217871,0.6054274003663149,0.13733524204457392,0.006845275961562258,0.33507131050659034,0.3969531818605123,0.5108259114362386 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004874277297366312 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.9237,0.9365872,1.5197182,106.7869,0.70171738,0.78609138,0.94676887,0.18380827,0.5310778,0.39419105,0.32630631,0.99273676,0.11301226,0.60228625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63104e+00 -3.58589e-06 -2.56076e+00] (Cartesian), [-9.99991013e-01 -1.30953832e-06 -9.99998891e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.5592102518653475,0.6006052587601094,0.6412650017098996,111.08788103798058,0.7861003696033944,0.08437511333045444,0.18381725420329875,0.23704050687666833,0.3942000342638141,0.8631143520632438,0.9927457468099998,0.6664315622202523,0.6022952328143547,0.4892750948169453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.75896979e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.5592102518653475,0.6006052587601094,0.6412650017098996,111.08788103798058,0.7861003696033944,0.08437511333045444,0.18381725420329875,0.23704050687666833,0.3942000342638141,0.8631143520632438,0.9927457468099998,0.6664315622202523,0.6022952328143547,0.4892750948169453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004869045773544401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.8806,0.93869333,1.5236062,106.6299,0.70074283,0.78579684,0.94505594,0.18393964,0.53023389,0.39379856,0.32435174,0.99231085,0.11210848,0.60148565 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58418e-05 -1.35199e+00 -8.92517e-06] (Cartesian), [-4.24534912e-06 -4.99990212e-01 -3.59152632e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.508164838202887,0.5998079109050037,0.6389703977962211,111.12201882179683,0.21419891678791414,0.9149424045985115,0.81605611746427,0.7611127075320403,0.6061971907291337,0.13643173519669816,0.007684908338058127,0.3320373034649382,0.39851010890448135,0.5106192429632852 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.45050542e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.508164838202887,0.5998079109050037,0.6389703977962211,111.12201882179683,0.21419891678791414,0.9149424045985115,0.81605611746427,0.7611127075320403,0.6061971907291337,0.13643173519669816,0.007684908338058127,0.3320373034649382,0.39851010890448135,0.5106192429632852 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00486335266095442 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.8377,0.94072664,1.5272228,106.4623,0.69973597,0.7854675,0.9433254,0.18401781,0.52940549,0.39338248,0.32239252,0.99186254,0.1111899,0.6006305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.91295e-05 -1.33475e+00 -7.88474e-06] (Cartesian), [-4.96703364e-06 -4.99999952e-01 -3.31001533e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.456895055888682,0.5989596393360798,0.6367015734182124,111.17063176019633,0.21452752822696852,0.9142651544410922,0.8159772266875369,0.7593042843111979,0.6066125573573247,0.13601970357526794,0.008132491650325369,0.3305266719182489,0.3993645327497446,0.5105560878286113 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -2.95210028e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.456895055888682,0.5989596393360798,0.6367015734182124,111.17063176019633,0.21452752822696852,0.9142651544410922,0.8159772266875369,0.7593042843111979,0.6066125573573247,0.13601970357526794,0.008132491650325369,0.3305266719182489,0.3993645327497446,0.5105560878286113 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0048571940653157 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.7952,0.94258014,1.5303735,106.283,0.69872686,0.78509552,0.94160763,0.18403228,0.52862076,0.39293259,0.32045785,0.99138079,0.11028739,0.59970897 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50915 -1.31735 -2.44632] (Cartesian), [-0.99999277 -0.49999909 -0.99999512] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.405328599461979,0.598072255466997,0.6345040813086418,111.2381086139424,0.21491170399470638,0.9136362160274689,0.8159749453626057,0.7575802250369401,0.6070746430521998,0.13569305296102208,0.008626434130482252,0.32908193322285517,0.40029826040642713,0.5105832970027131 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -9.34250893e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.405328599461979,0.598072255466997,0.6345040813086418,111.2381086139424,0.21491170399470638,0.9136362160274689,0.8159749453626057,0.7575802250369401,0.6070746430521998,0.13569305296102208,0.008626434130482252,0.32908193322285517,0.40029826040642713,0.5105832970027131 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004850539676316328 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.7531,0.94428099,1.5330355,106.0905,0.69774171,0.78467508,0.93992395,0.1839754,0.5279001,0.39243907,0.31856713,0.99085632,0.10942761,0.59870996 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.46697 -1.29986 -2.40697] (Cartesian), [-0.99999423 -0.50000959 -0.99999151] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.353428450367887,0.5971546709775832,0.6324090143372609,111.32812356388453,0.21533068539789646,0.9130751191942745,0.8160303671263083,0.7559570381219047,0.6075666930690169,0.1354695169640725,0.009149442932520735,0.3277192938323106,0.4012958081167224,0.5107261402364678 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -7.54073782e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.353428450367887,0.5971546709775832,0.6324090143372609,111.32812356388453,0.21533068539789646,0.9130751191942745,0.8160303671263083,0.7559570381219047,0.6075666930690169,0.1354695169640725,0.009149442932520735,0.3277192938323106,0.4012958081167224,0.5107261402364678 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004843336624975409 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.7116,0.94571471,1.5350347,105.8837,0.69679844,0.78420331,0.93828395,0.18384345,0.52725429,0.39189435,0.31672737,0.99028362,0.10862907,0.59762541 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.38378e-07 -1.28219e+00 -8.02777e-07] (Cartesian), [-2.86452433e-07 -4.99991700e-01 -3.35044835e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.3011979101177085,0.5962112472833493,0.63042973656539,111.44307515867573,0.21579640121781396,0.9125947936799963,0.8161562605990966,0.7544401627152051,0.6081053592520262,0.13535960360511012,0.00971608983572736,0.32644341097100416,0.4023743036799807,0.5110033208039657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.01140754e-19] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.3011979101177085,0.5962112472833493,0.63042973656539,111.44307515867573,0.21579640121781396,0.9125947936799963,0.8161562605990966,0.7544401627152051,0.6081053592520262,0.13535960360511012,0.00971608983572736,0.32644341097100416,0.4023743036799807,0.5110033208039657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004835519615778407 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=2.6706,0.94697821,1.5363963,105.6611,0.69590604,0.78368056,0.93668457,0.18363657,0.52668311,0.3912938,0.31493406,0.98966173,0.10790073,0.59645078 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.34252e-06 -3.04756e-06 -5.11806e-06] (Cartesian), [-9.80164570e-07 -1.20505128e-06 -2.10324939e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.248683228850691,0.5952403794663003,0.6285612975370842,111.58400955946554,0.7836795819674469,0.08777242251677397,0.18363558818338466,0.24694989764819142,0.391292820511425,0.8646085873286062,0.989660752615054,0.6747255705161475,0.5964498044783588,0.4885479502643659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.06366425e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=4.248683228850691,0.5952403794663003,0.6285612975370842,111.58400955946554,0.7836795819674469,0.08777242251677397,0.18363558818338466,0.24694989764819142,0.391292820511425,0.8646085873286062,0.989660752615054,0.6747255705161475,0.5964498044783588,0.4885479502643659 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 0.004288901405485012 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7713,0.4694263,1.1576768,78.9394,0.86576616,0.71797643,0.89453972,0.17973893,0.17066849,0.49554654,0.31673273,0.074919754,0.49477029,0.68048551 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.10720e+00 -4.22834e-07 -5.66410e+00] (Cartesian), [-1.30638688e-06 -1.56073477e-07 -9.99999364e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.681258043032734,0.4054922435870969,0.8638054058826564,101.06061111245886,0.7179751193102479,0.13423447426117785,0.1797376233588075,0.10546091508120381,0.4955452290300655,0.8293321443706732,0.07491844775633005,0.6832679019034771,0.6804842057722604,0.5052303480354694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.22758094e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.681258043032734,0.4054922435870969,0.8638054058826564,101.06061111245886,0.7179751193102479,0.13423447426117785,0.1797376233588075,0.10546091508120381,0.4955452290300655,0.8293321443706732,0.07491844775633005,0.6832679019034771,0.6804842057722604,0.5052303480354694 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286422273031238 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7759,0.46939871,1.1578802,78.9237,0.86575739,0.71781429,0.8947561,0.17994812,0.17059405,0.49546787,0.31668785,0.075183975,0.49479714,0.68045639 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.57883 -2.71119 -5.66763] (Cartesian), [-0.99999829 -0.999984 -0.99999379] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.687806711766887,0.4053994841446122,0.8636501291310978,101.07631896206954,0.7178160001608367,0.1342488180351733,0.17994982537909054,0.10525011019904906,0.4954695755544991,0.8294121562873422,0.07518568267817649,0.6833183582433422,0.6804581020950409,0.5052090670099512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.09425239e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.687806711766887,0.4053994841446122,0.8636501291310978,101.07631896206954,0.7178160001608367,0.1342488180351733,0.17994982537909054,0.10525011019904906,0.4954695755544991,0.8294121562873422,0.07518568267817649,0.6833183582433422,0.6804581020950409,0.5052090670099512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004283885450574668 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7806,0.46938034,1.1580978,78.9075,0.86574985,0.71764955,0.89497688,0.18016409,0.1705175,0.49538576,0.31664447,0.075457884,0.49482484,0.68042382 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.11076 -2.7133 -5.67287] (Cartesian), [-1.17256702e-06 -9.99994109e-01 -9.99995844e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.694452267225097,0.4053081379203839,0.8634936997252587,101.0924541434663,0.717648372939629,0.13425430269340466,0.18016292033448789,0.10502727783643095,0.4953845883514898,0.829486654666665,0.07545671189215208,0.6833596819995558,0.6804226509965865,0.5051793140532623 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.90152245e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.694452267225097,0.4053081379203839,0.8634936997252587,101.0924541434663,0.717648372939629,0.13425430269340466,0.18016292033448789,0.10502727783643095,0.4953845883514898,0.829486654666665,0.07545671189215208,0.6833596819995558,0.6804226509965865,0.5051793140532623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004281287864398152 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7854,0.46935389,1.158295,78.8909,0.86574349,0.71748199,0.89520261,0.18038731,0.17043873,0.49530013,0.31660271,0.07574205,0.49485328,0.68038764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70120e+00 -2.71539e+00 2.47737e-03] (Cartesian), [-9.99999883e-01 -9.99978677e-01 -7.75752674e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.701201328149848,0.40521807495893053,0.8633361671443827,101.10907453993349,0.7174821036457117,0.13425643493247286,0.1803874261089582,0.10479731174676177,0.4953002441933134,0.8295611915904004,0.07574216718982729,0.6833972141107667,0.6803877560965161,0.5051466449616098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.87559406e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.701201328149848,0.40521807495893053,0.8633361671443827,101.10907453993349,0.7174821036457117,0.13425643493247286,0.1803874261089582,0.10479731174676177,0.4953002441933134,0.8295611915904004,0.07574216718982729,0.6833972141107667,0.6803877560965161,0.5051466449616098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004278625461458405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7902,0.46934475,1.1585265,78.8738,0.86573813,0.71731145,0.89543396,0.18061846,0.1703577,0.49521071,0.31656275,0.076036915,0.49488223,0.6803478 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.11448 -1.35879 -5.68191] (Cartesian), [-1.22609234e-06 -4.99990478e-01 -9.99988859e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.708060906034854,0.4051292604914205,0.8631771039144643,101.1262077781786,0.2826873228825526,0.8657492686604866,0.8193803170192355,0.8954450966437142,0.5047880635936184,0.17036884251646467,0.9239618585741254,0.3165738917662231,0.3196509747089529,0.4948933747744473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.12398418e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.708060906034854,0.4051292604914205,0.8631771039144643,101.1262077781786,0.2826873228825526,0.8657492686604866,0.8193803170192355,0.8954450966437142,0.5047880635936184,0.17036884251646467,0.9239618585741254,0.3165738917662231,0.3196509747089529,0.4948933747744473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004275895145858792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7952,0.46933669,1.1587176,78.8561,0.86573396,0.7171377,0.89567103,0.18085799,0.17027426,0.49511735,0.31652474,0.076343392,0.49491184,0.68030384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71498e+00 -7.56834e-06 4.28020e-03] (Cartesian), [-9.99991456e-01 -2.78261123e-06 1.21104849e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.715038602250965,0.40504156023918775,0.863016210194407,101.14390992155518,0.7171462446461985,0.13426615881021942,0.18086653622318627,0.1043290927867897,0.4951258965113061,0.8297258640335468,0.07635193631631454,0.6834753761695531,0.6803123887841007,0.505088277935934 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.89382723e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.715038602250965,0.40504156023918775,0.863016210194407,101.14390992155518,0.7171462446461985,0.13426615881021942,0.18086653622318627,0.1043290927867897,0.4951258965113061,0.8297258640335468,0.07635193631631454,0.6834753761695531,0.6803123887841007,0.505088277935934 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004273092232586609 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8002,0.46932864,1.1589428,78.8378,0.86573091,0.71696048,0.89591433,0.18110662,0.17018832,0.49501979,0.31648889,0.076662173,0.49494193,0.68025552 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.60367e+00 -8.59865e-06 -5.68611e+00] (Cartesian), [-9.99991968e-01 -3.15875348e-06 -9.99995264e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.72214071203873,0.404955162314322,0.8628531661500839,101.16222298528928,0.7169685095281477,0.13427382932882082,0.18111465621981448,0.10409040670272063,0.4950278233379637,0.8298164190208177,0.07667020586431117,0.6835158479203134,0.6802635490718525,0.5050628019499253 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.80814362e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.72214071203873,0.404955162314322,0.8628531661500839,101.16222298528928,0.7169685095281477,0.13427382932882082,0.18111465621981448,0.10409040670272063,0.4950278233379637,0.8298164190208177,0.07667020586431117,0.6835158479203134,0.6802635490718525,0.5050628019499253 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004270212462003731 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8053,0.46931252,1.1591821,78.8188,0.86572902,0.71677957,0.89616439,0.18136511,0.17009975,0.49491774,0.31645541,0.07699414,0.49497244,0.68020251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.12045 -2.72449 -5.69613] (Cartesian), [ 3.66315143e-07 -9.99988352e-01 -9.99988335e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.729377785980035,0.4048697845944044,0.8626874507825415,101.18120412481362,0.7167799372598882,0.13428264151661828,0.1813654719608162,0.10384727123467696,0.494918106806546,0.8299119143421487,0.07699450590002854,0.683556252114927,0.6802028764520704,0.5050392273334383 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 2.23674006e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.729377785980035,0.4048697845944044,0.8626874507825415,101.18120412481362,0.7167799372598882,0.13428264151661828,0.1813654719608162,0.10384727123467696,0.494918106806546,0.8299119143421487,0.07699450590002854,0.683556252114927,0.6802028764520704,0.5050392273334383 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004267250807047403 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8106,0.46929749,1.1593983,78.7991,0.8657283,0.7165947,0.89642172,0.18163428,0.17000843,0.4948109,0.31642456,0.077340248,0.49500325,0.68014446 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.51501e-05 -1.36344e+00 -9.69964e-06] (Cartesian), [-2.53291106e-06 -4.99988631e-01 -1.70458496e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.736758918067036,0.404785452157985,0.8625186329597304,101.20092106841993,0.2834027670626962,0.8657265975699997,0.8183631893721941,0.896420011929741,0.5051865688686532,0.17000672987701781,0.9226572187914859,0.3164228512429288,0.31985300577541387,0.4950015435621453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 3.20187155e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.736758918067036,0.404785452157985,0.8625186329597304,101.20092106841993,0.2834027670626962,0.8657265975699997,0.8183631893721941,0.896420011929741,0.5051865688686532,0.17000672987701781,0.9226572187914859,0.3164228512429288,0.31985300577541387,0.4950015435621453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004264202048165461 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8159,0.46929968,1.1596314,78.7786,0.86572873,0.71640557,0.89668687,0.18191505,0.16991421,0.49469896,0.31639659,0.077701539,0.49503421,0.68008097 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.12472 -2.72939 -5.7061 ] (Cartesian), [-3.68576465e-07 -9.99985291e-01 -9.99995406e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.744294691030519,0.40470208863622953,0.862346191542655,101.22144819437582,0.7164052000058241,0.13427586438279016,0.18191467845182863,0.10331772331036415,0.49469858956055024,0.8300903865138798,0.07770117063084792,0.6836080075059989,0.680080603683024,0.5049703795842091 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.12896019e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.744294691030519,0.40470208863622953,0.862346191542655,101.22144819437582,0.7164052000058241,0.13427586438279016,0.18191467845182863,0.10331772331036415,0.49469858956055024,0.8300903865138798,0.07770117063084792,0.6836080075059989,0.680080603683024,0.5049703795842091 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004261058723672865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8214,0.46930292,1.1598585,78.7571,0.86573042,0.71621179,0.89696061,0.18220857,0.16981696,0.49458143,0.31637187,0.078079321,0.49506519,0.68001154 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.22414e-06 -2.16165e-06 -1.16380e-05] (Cartesian), [-1.58858923e-07 -7.91236027e-07 -2.03799973e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.751997414965843,0.4046197301323206,0.8621695932550111,101.2428574786347,0.716211631880884,0.1342675453178228,0.18220840839003372,0.1030373504556783,0.49458126720722695,0.8301810046944373,0.07807916202768128,0.683626093432208,0.68001138087594,0.5049327769863612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.97575907e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.751997414965843,0.4046197301323206,0.8621695932550111,101.2428574786347,0.716211631880884,0.1342675453178228,0.18220840839003372,0.1030373504556783,0.49458126720722695,0.8301810046944373,0.07807916202768128,0.683626093432208,0.68001138087594,0.5049327769863612 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004257815126745244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8269,0.46930615,1.1601194,78.7348,0.86573319,0.71601307,0.89724377,0.18251602,0.16971651,0.49445797,0.31635076,0.07847472,0.49509589,0.67993579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.12927 -2.73459 -5.71641] (Cartesian), [ 4.08305690e-08 -9.99985558e-01 -9.99991183e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7598809821588475,0.40453811234933784,0.8619880716830828,101.26524533255761,0.7160131074604243,0.13427562574293406,0.18251605879468968,0.10276504362022476,0.49445800786683236,0.8302923071774355,0.07847476119039865,0.6836580573013351,0.6799358310639987,0.5049129320383445 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 5.55106637e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7598809821588475,0.40453811234933784,0.8619880716830828,101.26524533255761,0.7160131074604243,0.13427562574293406,0.18251605879468968,0.10276504362022476,0.49445800786683236,0.8302923071774355,0.07847476119039865,0.6836580573013351,0.6799358310639987,0.5049129320383445 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00425446300856676 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8326,0.46932757,1.1603744,78.7113,0.86573738,0.71580889,0.89753653,0.18283864,0.16961255,0.494328,0.31633358,0.078889618,0.49512632,0.6798528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.13166e+00 -1.19696e-05 -5.72175e+00] (Cartesian), [-1.78235409e-06 -4.37269286e-06 -9.99992702e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.767958259766622,0.4044575928862297,0.8618008928629374,101.28873530032132,0.7158071119394394,0.1342699230853528,0.18283685901043767,0.10247076381046716,0.49432621707711943,0.8303947451447748,0.0788878355785938,0.6836737135607449,0.6798510148345254,0.5048809805057606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.26517699e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.767958259766622,0.4044575928862297,0.8618008928629374,101.28873530032132,0.7158071119394394,0.1342699230853528,0.18283685901043767,0.10247076381046716,0.49432621707711943,0.8303947451447748,0.0788878355785938,0.6836737135607449,0.6798510148345254,0.5048809805057606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00425099379722522 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8385,0.46933288,1.1606234,78.6866,0.86574263,0.71559889,0.89784071,0.18317825,0.16950506,0.49419103,0.31632093,0.079325345,0.49515577,0.67976237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79929e-05 -9.27417e-06 -1.58402e-05] (Cartesian), [-3.11942165e-06 -3.38453233e-06 -2.77297659e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.776250148019681,0.404377474758642,0.8616071734639318,101.31343196113986,0.715595774268547,0.13425459479701396,0.18317513116361517,0.10215651298999373,0.49418790713290717,0.8304921688131484,0.07932222521137366,0.6836762922868087,0.6797592534420072,0.5048414607544309 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 8.69785861e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.776250148019681,0.404377474758642,0.8616071734639318,101.31343196113986,0.715595774268547,0.13425459479701396,0.18317513116361517,0.10215651298999373,0.49418790713290717,0.8304921688131484,0.07932222521137366,0.6836762922868087,0.6797592534420072,0.5048414607544309 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042473972718345175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8444,0.46935528,1.1609062,78.6605,0.86574922,0.7153825,0.89815676,0.18353656,0.16939364,0.49404628,0.31631334,0.079784151,0.49518429,0.67966334 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.13676e+00 -6.92684e-06 -5.73276e+00] (Cartesian), [-2.11627493e-07 -2.52521234e-06 -9.99989020e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.784772702554329,0.40429833265294224,0.8614058642158804,101.33948725002342,0.7153822854320788,0.13426176003105672,0.1835363528628231,0.1018542211129736,0.49404606409107377,0.8306173446285374,0.07978393915655801,0.6836976443302221,0.6796631285553476,0.5048266905934138 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.80436025e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.784772702554329,0.40429833265294224,0.8614058642158804,101.33948725002342,0.7153822854320788,0.13426176003105672,0.1835363528628231,0.1018542211129736,0.49404606409107377,0.8306173446285374,0.07978393915655801,0.6836976443302221,0.6796631285553476,0.5048266905934138 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004243662252236177 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8506,0.46937066,1.16118,78.6329,0.86575706,0.71515912,0.89848617,0.18391579,0.1692781,0.49389305,0.31631141,0.080268192,0.49521114,0.6795551 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.70217e-05 -1.37305e+00 -9.53019e-06] (Cartesian), [-2.78544550e-06 -5.00002420e-01 -1.66856564e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.793551029979683,0.40421963385994675,0.8611958473581873,101.3670771788763,0.2848380970282107,0.8657553955605644,0.816081422411129,0.8984844972557697,0.5061041688549355,0.1692764319422162,0.9197290223548764,0.31630973832474174,0.3204421149770005,0.49520947619969746 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.02835537e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.793551029979683,0.40421963385994675,0.8611958473581873,101.3670771788763,0.2848380970282107,0.8657553955605644,0.816081422411129,0.8984844972557697,0.5061041688549355,0.1692764319422162,0.9197290223548764,0.31630973832474174,0.3204421149770005,0.49520947619969746 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004239775531120531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8569,0.46939507,1.1614677,78.6036,0.86576621,0.71492806,0.89883022,0.18431845,0.16915812,0.49373041,0.31631591,0.080780149,0.49523588,0.67943655 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.80257 -1.3746 0.0177172] (Cartesian), [-9.99997441e-01 -4.99996964e-01 -5.20285316e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.802611082779412,0.4041413895838497,0.8609755927818666,101.3963962956406,0.28507450259452183,0.8657656895730277,0.8156841109102468,0.8988296983617212,0.5062721525715528,0.16915760337817565,0.9192224104147706,0.316315390595723,0.3205660121530429,0.49523535745030545 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -2.76407617e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.802611082779412,0.4041413895838497,0.8609755927818666,101.3963962956406,0.28507450259452183,0.8657656895730277,0.8156841109102468,0.8988296983617212,0.5062721525715528,0.16915760337817565,0.9192224104147706,0.316315390595723,0.3205660121530429,0.49523535745030545 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004235721237649394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8634,0.46943753,1.1617833,78.5724,0.86577673,0.71468843,0.89919008,0.18474756,0.16903332,0.49355717,0.31632772,0.081323397,0.49525793,0.67930635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.68268e-06 -5.82452e-06 -1.55462e-05] (Cartesian), [-1.28950345e-06 -2.11610146e-06 -2.70784584e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.811983086343564,0.40406393856925604,0.8607425652922234,101.42763384250888,0.7146871404287034,0.1342205596184367,0.18474627025574342,0.10080720944081101,0.49355588242237713,0.8309639676239673,0.08132210781979388,0.6836695714720935,0.6793050599904067,0.5047393608315365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.98994655e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.811983086343564,0.40406393856925604,0.8607425652922234,101.42763384250888,0.7146871404287034,0.1342205596184367,0.18474627025574342,0.10080720944081101,0.49355588242237713,0.8309639676239673,0.08132210781979388,0.6836695714720935,0.6793050599904067,0.5047393608315365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00423148392280224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8701,0.46948093,1.1621097,78.5388,0.86578846,0.7144396,0.89956898,0.18520663,0.16890342,0.49337246,0.31634791,0.081900818,0.49527593,0.67916367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82166 -1.37796 0.021234] (Cartesian), [-9.99998207e-01 -5.00008880e-01 -2.13138708e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.821707762968331,0.40398550541588724,0.8604971193655,101.46122919025662,0.2855621957551824,0.8657863271113366,0.814795160747475,0.8995668445792395,0.5066293370585364,0.16890128866453047,0.9181009749895959,0.3163457829219052,0.3208381246759384,0.4952737966660443 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.81526909e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.821707762968331,0.40398550541588724,0.8604971193655,101.46122919025662,0.2855621957551824,0.8657863271113366,0.814795160747475,0.8995668445792395,0.5066293370585364,0.16890128866453047,0.9181009749895959,0.3163457829219052,0.3208381246759384,0.4952737966660443 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004227040527601617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.877,0.46952527,1.1624638,78.5026,0.86580177,0.71418006,0.89996734,0.1857,0.1687678,0.4931744,0.31637759,0.082517871,0.49528944,0.67900611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83175 -2.75939 0.0232184] (Cartesian), [-9.99994419e-01 -9.99987120e-01 -1.00796470e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8318277019921485,0.40390736726776577,0.8602336411102361,101.49735312554486,0.7141856365567589,0.13419812627015393,0.1857055771998628,0.10003256369534497,0.49317998555260156,0.8312321035224848,0.08252345159309193,0.6836223054150672,0.6790116906686754,0.5047104621967438 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -7.66227363e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8318277019921485,0.40390736726776577,0.8602336411102361,101.49735312554486,0.7141856365567589,0.13419812627015393,0.1857055771998628,0.10003256369534497,0.49317998555260156,0.8312321035224848,0.08252345159309193,0.6836223054150672,0.6790116906686754,0.5047104621967438 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00422236710025941 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8841,0.46960453,1.1628626,78.4635,0.86581665,0.71390919,0.90038911,0.18623303,0.16862599,0.49296106,0.31641831,0.08317859,0.4952965,0.67883239 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.15539e+00 -1.12990e-05 -5.76954e+00] (Cartesian), [-6.12564954e-07 -4.08916646e-06 -9.99993355e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.842387663575745,0.40382903673236176,0.8599527617642391,101.53654091034382,0.7139085756375207,0.13418999020220745,0.1862324130943651,0.09961753616397462,0.49296044489227686,0.8313806594448871,0.08317797767754564,0.6835883395138391,0.6788317783448794,0.5047101489960988 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.58283628e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.842387663575745,0.40382903673236176,0.8599527617642391,101.53654091034382,0.7139085756375207,0.13418999020220745,0.1862324130943651,0.09961753616397462,0.49296044489227686,0.8313806594448871,0.08317797767754564,0.6835883395138391,0.6788317783448794,0.5047101489960988 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004217438616790046 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8916,0.46966868,1.1632494,78.4209,0.86583462,0.7136268,0.9008359,0.18681159,0.16847709,0.49272937,0.31647085,0.083888456,0.49529633,0.67863968 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85334e+00 -2.84139e-06 2.77065e-02] (Cartesian), [-9.99997198e-01 -1.02685182e-06 -2.71892115e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.853415530071101,0.4037532260213563,0.8596547788666736,101.57905624426893,0.7136296067018244,0.13416511082061278,0.18681438766091096,0.09916382597072992,0.49273217489272203,0.8315226410517518,0.08389125825238408,0.6835288754400262,0.6786424856435143,0.504703398413832 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.56730172e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.853415530071101,0.4037532260213563,0.8596547788666736,101.57905624426893,0.7136296067018244,0.13416511082061278,0.18681438766091096,0.09916382597072992,0.49273217489272203,0.8315226410517518,0.08389125825238408,0.6835288754400262,0.6786424856435143,0.504703398413832 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004212228835827526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8993,0.4697676,1.1636804,78.3749,0.8658581,0.71333301,0.90130897,0.18744204,0.16831995,0.4924758,0.31653535,0.084653852,0.49528838,0.67842434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.70155e+00 -9.69126e-06 -5.75320e+00] (Cartesian), [-9.99992631e-01 -3.49705754e-06 -9.99993570e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.864936566349515,0.40368344424877206,0.8593411714985131,101.62510487568235,0.7133403788273267,0.13414832557216982,0.18744941355275357,0.09869746492289444,0.49248316478540866,0.8316864829837125,0.08466122136832732,0.6834710776699109,0.6784317113979608,0.5047180544083338 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.00498089e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.864936566349515,0.40368344424877206,0.8593411714985131,101.62510487568235,0.7133403788273267,0.13414832557216982,0.18744941355275357,0.09869746492289444,0.49248316478540866,0.8316864829837125,0.08466122136832732,0.6834710776699109,0.6784317113979608,0.5047180544083338 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004206702272341552 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9074,0.4698683,1.1641331,78.3251,0.86588977,0.71302768,0.90180982,0.18813211,0.16815312,0.49219577,0.31661196,0.085482415,0.49527211,0.67818178 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.16761 -2.77569 -5.79085] (Cartesian), [-8.15053888e-09 -9.99989050e-01 -9.99996396e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.876976452797443,0.40362511257116496,0.8590128757158496,101.6748590446122,0.7130276697507476,0.1341138343044319,0.18813210175264583,0.09819378421210567,0.4921957628673166,0.8318504820577846,0.0854824070350797,0.6833916479593665,0.6781817700045147,0.5047314942461609 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.27218873e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.876976452797443,0.40362511257116496,0.8590128757158496,101.6748590446122,0.7130276697507476,0.1341138343044319,0.18813210175264583,0.09819378421210567,0.4921957628673166,0.8318504820577846,0.0854824070350797,0.6833916479593665,0.6781817700045147,0.5047314942461609 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004200811846011709 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9159,0.47000456,1.1645903,78.271,0.8659311,0.71270894,0.90234362,0.18889161,0.16797518,0.49188542,0.31670185,0.086384384,0.49524541,0.67790699 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71722 -2.7805 -5.76253] (Cartesian), [-0.99999411 -0.99999805 -0.99999882] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.889626099905167,0.40357856471993403,0.8586677015796054,101.72899137807053,0.7127148234218308,0.1340700748488124,0.1888974918782651,0.09765755632483275,0.4918913065554671,0.8320259975762014,0.08639026970787755,0.6832993241413576,0.677912875647827,0.5047557633989559 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 4.68446194e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.889626099905167,0.40357856471993403,0.8586677015796054,101.72899137807053,0.7127148234218308,0.1340700748488124,0.1888974918782651,0.09765755632483275,0.4918913065554671,0.8320259975762014,0.08639026970787755,0.6832993241413576,0.677912875647827,0.5047557633989559 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004194456137412859 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9249,0.47016827,1.1651167,78.2105,0.86597767,0.71236682,0.90292255,0.1897372,0.16778473,0.49154224,0.31681148,0.087380202,0.49520247,0.67759287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.84082e-06 -8.73246e-06 -1.43567e-05] (Cartesian), [-1.55935263e-06 -3.13478463e-06 -2.48302915e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.903176362431432,0.4035338091956411,0.8582811315074791,101.78951807096782,0.71236525750601,0.13401984746042506,0.18973564519333497,0.09707496371460511,0.49154067902785314,0.8322127890453825,0.08737864267735551,0.6831860357116402,0.6775913106437472,0.5047950477159198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.75161959e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.903176362431432,0.4035338091956411,0.8582811315074791,101.78951807096782,0.71236525750601,0.13401984746042506,0.18973564519333497,0.09707496371460511,0.49154067902785314,0.8322127890453825,0.08737864267735551,0.6831860357116402,0.6775913106437472,0.5047950477159198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004187318281585263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9344,0.47034241,1.1658971,78.1359,0.86599594,0.71195487,0.90358743,0.19071589,0.16758247,0.49117301,0.31697248,0.088532327,0.49512018,0.6772273 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.18346 -2.79119 -5.81519] (Cartesian), [-9.10187622e-07 -9.99978805e-01 -9.99995378e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.918864525286366,0.40342590184929583,0.8577160359490312,101.86406787673718,0.7119539625520128,0.134008685227907,0.19071498200948733,0.09641719412751648,0.4911721036315828,0.8324221496975861,0.08853141656468977,0.6830321446220742,0.677226388558847,0.5048844401411567 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.17183495e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.918864525286366,0.40342590184929583,0.8577160359490312,101.86406787673718,0.7119539625520128,0.134008685227907,0.19071498200948733,0.09641719412751648,0.4911721036315828,0.8324221496975861,0.08853141656468977,0.6830321446220742,0.677226388558847,0.5048844401411567 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004179245184699105 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9446,0.47059516,1.1669246,78.0477,0.86600284,0.71147414,0.9043265,0.19187914,0.16736311,0.49075415,0.31717998,0.089876995,0.49499771,0.67678924 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.19053e+00 -8.65562e-06 -5.82415e+00] (Cartesian), [ 7.88824242e-07 -3.09409371e-06 -9.99991938e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.936884174066117,0.40327404861735217,0.8569598606302951,101.95229832045946,0.7114749319259235,0.1340052175332318,0.19187992608005988,0.09568156235909675,0.4907549360111929,0.8326449558865994,0.08987778389405343,0.6828280850783064,0.6767900334082506,0.5050103506843491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -6.78461807e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.936884174066117,0.40327404861735217,0.8569598606302951,101.95229832045946,0.7114749319259235,0.1340052175332318,0.19187992608005988,0.09568156235909675,0.4907549360111929,0.8326449558865994,0.08987778389405343,0.6828280850783064,0.6767900334082506,0.5050103506843491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004170458387322311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9555,0.47092603,1.1679456,77.9573,0.86607572,0.71099078,0.90507405,0.19321696,0.16711411,0.49024368,0.31737084,0.091380632,0.49487175,0.67625687 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.19785e+00 -7.67039e-06 -5.83378e+00] (Cartesian), [-1.39419856e-07 -2.73496184e-06 -9.99992505e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.955664210852506,0.40320653859801253,0.8562133476332868,102.04270042167221,0.710990644178352,0.13393177128414258,0.19321682352118708,0.09493344156914985,0.49024354380924606,0.8328933835480312,0.09138049296182693,0.6826366528546322,0.6762567260386894,0.5051357432301797 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.02416339e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.955664210852506,0.40320653859801253,0.8562133476332868,102.04270042167221,0.710990644178352,0.13393177128414258,0.19321682352118708,0.09493344156914985,0.49024354380924606,0.8328933835480312,0.09138049296182693,0.6826366528546322,0.6762567260386894,0.5051357432301797 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004160345284249206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9674,0.47137782,1.1692027,77.8547,0.86618588,0.71043723,0.9058787,0.19483562,0.16682883,0.48962993,0.31757409,0.093169711,0.49471264,0.67558575 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.47119e-06 -9.31378e-06 -1.09459e-05] (Cartesian), [-1.13125262e-07 -3.31113916e-06 -1.87409091e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.977101198916246,0.40315636361707274,0.855279501365957,102.14530421432701,0.7104371160325362,0.13381224591625163,0.19483550274716488,0.09411942790153449,0.489629819704525,0.833169300113505,0.09316959813105585,0.6824240351293067,0.6755856369022868,0.5052854871071772 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.14000151e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.977101198916246,0.40315636361707274,0.855279501365957,102.14530421432701,0.7104371160325362,0.13381224591625163,0.19483550274716488,0.09411942790153449,0.489629819704525,0.833169300113505,0.09316959813105585,0.6824240351293067,0.6755856369022868,0.5052854871071772 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004148268719252675 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9805,0.47203411,1.1708887,77.7365,0.86636212,0.70977503,0.90674337,0.19687677,0.16648697,0.48886259,0.3177724,0.095399888,0.49451155,0.67469195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.00218e+00 -4.03816e-06 6.52808e-02] (Cartesian), [-9.99990836e-01 -1.43045806e-06 -4.24471230e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0025490109494,0.40313660608366036,0.8540411877126354,102.26350826110556,0.7097841970705114,0.1336374605006989,0.19688593070741778,0.0932562058457862,0.48887175892034773,0.8335126079932751,0.09540905193711113,0.6822271771787367,0.6747011103337335,0.5054880223751828 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.39479518e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0025490109494,0.40313660608366036,0.8540411877126354,102.26350826110556,0.7097841970705114,0.1336374605006989,0.19688593070741778,0.0932562058457862,0.48887175892034773,0.8335126079932751,0.09540905193711113,0.6822271771787367,0.6747011103337335,0.5054880223751828 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004132819612436576 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9955,0.47308815,1.1734134,77.5956,0.86667265,0.70891362,0.90767366,0.19965877,0.16604112,0.48783364,0.31791582,0.098440441,0.49424686,0.67337812 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.22740e+00 -5.65662e-06 -5.86850e+00] (Cartesian), [ 6.32944396e-07 -1.99431149e-06 -9.99990388e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0351924840655,0.4031698327057854,0.8522209688872558,102.40438860540388,0.7089142532383776,0.13333696351342916,0.19965940679998573,0.09233595197900524,0.48783426874430624,0.833968496214712,0.09844107409639635,0.682093788436817,0.673378757653087,0.5057627507348719 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.86620783e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0351924840655,0.4031698327057854,0.8522209688872558,102.40438860540388,0.7089142532383776,0.13333696351342916,0.19965940679998573,0.09233595197900524,0.48783426874430624,0.833968496214712,0.09844107409639635,0.682093788436817,0.673378757653087,0.5057627507348719 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0041085263040404945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.016,0.47518285,1.1783743,77.4047,0.86742206,0.70746547,0.90868039,0.20447567,0.16529187,0.48614822,0.31773543,0.10390945,0.49381814,0.67080292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08862 -2.8587 0.0816481] (Cartesian), [-9.99996760e-01 -9.99998860e-01 -3.21112333e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.08911359598288,0.40325256743955157,0.8486205685071734,102.59525535796296,0.7074687078777804,0.13257761580089156,0.20447890815690095,0.09131928504985676,0.4861514624727734,0.8347078077111043,0.10391269405341141,0.6822642524888365,0.6708061637648643,0.5061815394598383 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.74685133e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.08911359598288,0.40325256743955157,0.8486205685071734,102.59525535796296,0.7074687078777804,0.13257761580089156,0.20447890815690095,0.09131928504985676,0.4861514624727734,0.8347078077111043,0.10391269405341141,0.6822642524888365,0.6708061637648643,0.5061815394598383 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only