INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.455928041893396,0.47938048211664425,1.238909408457612,0.808710300177063,0.17011803222058264,0.16834130844349993,0.04945908041645675,0.48589615547428755,0.8187244418110566 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.001082452553524682 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=AB2_oP12_62_c_2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.455928041893396,0.47938048211664425,1.238909408457612,0.808710300177063,0.17011803222058264,0.16834130844349993,0.04945908041645675,0.48589615547428755,0.8187244418110566 --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 0.004322117533252032 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4533,0.47932445,1.2387362,0.80867658,0.17010562,0.1683174,0.049495688,0.48591359,0.81880272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13130e-05 -1.30696e+00 -6.75518e+00] (Cartesian), [-2.07453276e-06 -5.00009326e-01 -9.99990357e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4532761427104415,0.4793212699934925,1.2387498753540889,0.19132134295280068,0.8299040256806154,0.8316805209217839,0.9505139548494457,0.5140843355371385,0.18120692795644322 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4532761427104415,0.4793212699934925,1.2387498753540889,0.19132134295280068,0.8299040256806154,0.8316805209217839,0.9505139548494457,0.5140843355371385,0.18120692795644322 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322131383875391 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.453,0.47931414,1.2387126,0.80867331,0.17010405,0.16831534,0.049500149,0.48591667,0.81881223 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72652 -1.30686 -3.37734] (Cartesian), [-0.50000804 -0.50000787 -0.4999959 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.452952309010263,0.4793144529091863,1.2387299554204254,0.6913186507524511,0.3299000520480857,0.3316766237451998,0.45050394949248496,0.014075288654212592,0.6811918675983741 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.452952309010263,0.4793144529091863,1.2387299554204254,0.6913186507524511,0.3299000520480857,0.3316766237451998,0.45050394949248496,0.014075288654212592,0.6811918675983741 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322146596050266 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4526,0.47931262,1.2387118,0.80866948,0.17010243,0.16831301,0.049505087,0.4859201,0.81882292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21896e-06 -1.30676e+00 -1.44972e-05] (Cartesian), [-5.90353964e-07 -5.00011421e-01 -2.14640894e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.45259318630043,0.47930594050954545,1.2387069244247748,0.19132992782672842,0.8298954218202343,0.8316863964190042,0.9504927665804739,0.5140793107587931,0.1811749290831044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.45259318630043,0.47930594050954545,1.2387069244247748,0.19132992782672842,0.8298954218202343,0.8316863964190042,0.9504927665804739,0.5140793107587931,0.1811749290831044 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322166039859854 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4522,0.47929276,1.2386743,0.80866559,0.17010045,0.16831043,0.049510772,0.48592375,0.81883489 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.85710e-06 -1.30660e+00 -6.75349e+00] (Cartesian), [-1.44109239e-06 -4.99996736e-01 -9.99993949e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.452183403913478,0.47929735004521473,1.238683728293988,0.19133296601361982,0.8299056019151072,0.8316881325035164,0.9504952790377668,0.514074811141846,0.1811711597898702 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.452183403913478,0.47929735004521473,1.238683728293988,0.19133296601361982,0.8299056019151072,0.8316881325035164,0.9504952790377668,0.514074811141846,0.1811711597898702 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322186602418886 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4517,0.47928169,1.2386595,0.80866102,0.17009832,0.16830752,0.049517058,0.48592794,0.8188483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72584 -2.61289 -3.37639] (Cartesian), [-0.49999564 -0.99997952 -0.49999722] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.451727549271815,0.4792872528707379,1.2386564483436704,0.8086653778068389,0.829904458784795,0.16831187676287285,0.9504857171379348,0.4859323001057483,0.1811544719539715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.451727549271815,0.4792872528707379,1.2386564483436704,0.8086653778068389,0.829904458784795,0.16831187676287285,0.9504857171379348,0.4859323001057483,0.1811544719539715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322209479513529 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4512,0.47927062,1.2386264,0.80865587,0.17009594,0.16830425,0.04952409,0.48593265,0.81886333 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72559 -2.61259 -3.37599] (Cartesian), [-0.4999966 -0.99998207 -0.49999721] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.451217119917115,0.479275875167792,1.2386257102388312,0.8086592698141262,0.8299068503082254,0.16830765585761354,0.950478699927841,0.485936051446652,0.18113946125116587 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.451217119917115,0.479275875167792,1.2386257102388312,0.8086592698141262,0.8299068503082254,0.16830765585761354,0.950478699927841,0.485936051446652,0.18113946125116587 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322235279039417 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4506,0.47926834,1.2385976,0.80865017,0.17009325,0.1683006,0.049531994,0.48593789,0.81888016 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.45058 -1.30615 -6.75109] (Cartesian), [-0.99998816 -0.50000127 -0.99999524] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.450644529853423,0.4792632045818864,1.2385915236701277,0.19136166963477041,0.8299115098593495,0.8317112418793169,0.9504727623467684,0.5140739441610775,0.18112459743857645 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.450644529853423,0.4792632045818864,1.2385915236701277,0.19136166963477041,0.8299115098593495,0.8317112418793169,0.9504727623467684,0.5140739441610775,0.18112459743857645 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322265173946098 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.45,0.47924771,1.2385505,0.8086441,0.17009016,0.1682965,0.049540968,0.48594356,0.81889905 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.45 -1.30595 -6.75009] (Cartesian), [-0.99999976 -0.49999829 -0.99999551] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.450001285859424,0.4792492345166479,1.2385538886905947,0.19135613943593888,0.8299143308755963,0.8317037367674605,0.95046351906878,0.5140566800454602,0.18110543863502748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.450001285859424,0.4792492345166479,1.2385538886905947,0.19135613943593888,0.8299143308755963,0.8317037367674605,0.95046351906878,0.5140566800454602,0.18110543863502748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322297569503793 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4493,0.47923587,1.2385077,0.80863694,0.17008678,0.16829191,0.04955086,0.4859501,0.81892013 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72466 -1.30576 -3.3745 ] (Cartesian), [-0.50000347 -0.50000805 -0.5000002 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.449282167076543,0.47923338470170046,1.2385112442723778,0.6913595930724643,0.3299130151477683,0.3317046203008722,0.4504489348303835,0.01404642761289221,0.6810796679409759 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.449282167076543,0.47923338470170046,1.2385112442723778,0.6913595930724643,0.3299130151477683,0.3317046203008722,0.4504489348303835,0.01404642761289221,0.6810796679409759 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322332268672405 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4485,0.47921446,1.2384509,0.80862858,0.17008309,0.16828677,0.049561803,0.48595772,0.81894368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.25332e-06 -1.30550e+00 -6.74768e+00] (Cartesian), [-1.69833040e-06 -5.00001046e-01 -9.99991463e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.448480456259348,0.4792151792499805,1.2384622942110977,0.1913697183907508,0.8299254431172072,0.8317115345469464,0.9504467345083198,0.5140405787149909,0.1810648562171293 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.448480456259348,0.4792151792499805,1.2384622942110977,0.1913697183907508,0.8299254431172072,0.8317115345469464,0.9504467345083198,0.5140405787149909,0.1810648562171293 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322372713223927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4476,0.47920185,1.2383986,0.8086197,0.17007886,0.168281,0.049574212,0.48596593,0.81897009 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72381e+00 -1.14677e-05 -3.37314e+00] (Cartesian), [-5.00003716e-01 -4.39299043e-06 -4.99996276e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.447579514364761,0.4791952316070777,1.2384087708987295,0.8086159862806401,0.8299248689638938,0.16827728363190708,0.9504295123516262,0.48596221498474357,0.181033635133802 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.447579514364761,0.4791952316070777,1.2384087708987295,0.8086159862806401,0.8299248689638938,0.16827728363190708,0.9504295123516262,0.48596221498474357,0.181033635133802 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043224177555899685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4466,0.47916131,1.2383505,0.80860944,0.17007414,0.16827451,0.049588042,0.48597525,0.81899957 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72331 -2.60979 -3.37242] (Cartesian), [-0.50000443 -0.99997733 -0.50000626] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4465717130307025,0.4791728280953837,1.2383488002154517,0.808605005032422,0.8299196029309646,0.16827007758944568,0.9504056976453374,0.48597081350978555,0.1809941688588821 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4465717130307025,0.4791728280953837,1.2383488002154517,0.808605005032422,0.8299196029309646,0.16827007758944568,0.9504056976453374,0.48597081350978555,0.1809941688588821 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322467815566291 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4454,0.47915672,1.2382929,0.80859855,0.1700688,0.16826734,0.049603575,0.48598542,0.81903255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72268e+00 -6.89054e-06 -3.37150e+00] (Cartesian), [-4.99992287e-01 -2.64089099e-06 -5.00000415e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.445444000748981,0.4791477867645957,1.2382818379829124,0.8086062627245048,0.8299307838148473,0.1682750557621724,0.9503960106891369,0.48599312909938286,0.18096703052634533 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.445444000748981,0.4791477867645957,1.2382818379829124,0.8086062627245048,0.8299307838148473,0.1682750557621724,0.9503960106891369,0.48599312909938286,0.18096703052634533 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322523641056568 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4442,0.47911539,1.2381984,0.80858601,0.17006287,0.16825929,0.049620857,0.48599689,0.81906933 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.14265e-06 -1.30420e+00 -6.74099e+00] (Cartesian), [-1.49566063e-06 -4.99997015e-01 -9.99994683e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4441828744839,0.4791197558564856,1.2382070917297323,0.19141249467954502,0.8299424445941841,0.8317392105571793,0.9503844597776805,0.514001613414236,0.1809359857966104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4441828744839,0.4791197558564856,1.2382070917297323,0.19141249467954502,0.8299424445941841,0.8317392105571793,0.9503844597776805,0.514001613414236,0.1809359857966104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322586264554556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4428,0.47909164,1.2381127,0.80857217,0.17005625,0.16825029,0.049640175,0.48600969,0.81911041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72141e+00 -7.60941e-06 -3.36939e+00] (Cartesian), [-5.00004350e-01 -2.91820022e-06 -4.99996529e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4427726504070595,0.47908845510041076,1.2381238788992177,0.8085678166860144,0.8299472207611138,0.16824593836333457,0.9503632966104134,0.4860053380870366,0.180893059933668 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4427726504070595,0.47908845510041076,1.2381238788992177,0.8085678166860144,0.8299472207611138,0.16824593836333457,0.9503632966104134,0.4860053380870366,0.180893059933668 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043226558885955755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4412,0.47904874,1.2380357,0.80855672,0.17004882,0.16824021,0.049661745,0.48602395,0.81915623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48160e-06 -1.30329e+00 -1.19200e-05] (Cartesian), [-2.72293030e-07 -4.99991506e-01 -1.76949874e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.441196941597514,0.47905347135586107,1.2380310917101571,0.1914430102964848,0.8299494110814005,0.8317595153972825,0.9503364850266549,0.5139757750639451,0.18084199565316927 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.441196941597514,0.47905347135586107,1.2380310917101571,0.1914430102964848,0.8299494110814005,0.8317595153972825,0.9503364850266549,0.5139757750639451,0.18084199565316927 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322733404266617 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4394,0.47902342,1.2379307,0.80853953,0.17004051,0.16822896,0.049685804,0.48603984,0.81920731 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71968e+00 -7.82197e-06 -3.36679e+00] (Cartesian), [-4.99992911e-01 -3.00202025e-06 -4.99996263e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.439437116645457,0.47901439928136785,1.2379277813321181,0.808546615449236,0.8299632265949692,0.16823604589577457,0.9503179323893907,0.4860469312619091,0.18079642821519926 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.439437116645457,0.47901439928136785,1.2379277813321181,0.808546615449236,0.8299632265949692,0.16823604589577457,0.9503179323893907,0.4860469312619091,0.18079642821519926 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043228196380766 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4375,0.47897011,1.2378115,0.80852042,0.17003122,0.16821639,0.049712618,0.48605753,0.81926419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29370e-05 -1.30220e+00 -1.08524e-05] (Cartesian), [-2.37923029e-06 -5.00001811e-01 -1.61240337e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.437472799887726,0.47897077625265166,1.237812883779335,0.1914772018592763,0.82996716411572,0.8317812273881704,0.9502857695402473,0.5139400951073148,0.1807342007464232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.437472799887726,0.47897077625265166,1.237812883779335,0.1914772018592763,0.82996716411572,0.8317812273881704,0.9502857695402473,0.5139400951073148,0.1807342007464232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004322915427725966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4353,0.47892481,1.237687,0.8084992,0.17002085,0.16820238,0.049742479,0.48607718,0.81932747 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.67680e-06 -1.30156e+00 -1.33026e-05] (Cartesian), [-1.59638462e-06 -5.00008347e-01 -1.97744435e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.435281634389212,0.478922108894526,1.237685233760747,0.19149919902441126,0.8299771770295645,0.8317960216103968,0.9502555436435689,0.5139212229856422,0.18067055274924648 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.435281634389212,0.478922108894526,1.237685233760747,0.19149919902441126,0.8299771770295645,0.8317960216103968,0.9502555436435689,0.5139212229856422,0.18067055274924648 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004323021790792709 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4328,0.47886909,1.2375571,0.80847567,0.17000926,0.16818676,0.049775704,0.48609902,0.81939782 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71638 -2.6016 -3.36171] (Cartesian), [-0.49999272 -0.99999536 -0.50000335] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.43283910755754,0.47886786400418413,1.2375435356634836,0.8084829531661017,0.8299873854884439,0.1681940371386379,0.9502209435234441,0.4861062963933047,0.18059883204389804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.43283910755754,0.47886786400418413,1.2375435356634836,0.8084829531661017,0.8299873854884439,0.1681940371386379,0.9502209435234441,0.4861062963933047,0.18059883204389804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00432313973535757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4301,0.47881254,1.2373989,0.80844961,0.16999634,0.16816935,0.049812636,0.48612324,0.81947592 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.43009e+00 -1.30000e+00 -1.83798e-05] (Cartesian), [-9.99994752e-01 -5.00003625e-01 -2.73543317e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.430118494669647,0.47880744305510564,1.2373864777150303,0.19155564022200977,0.830000927716132,0.8318358971030677,0.9501846281299291,0.5138820099725341,0.18052134231369266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.430118494669647,0.47880744305510564,1.2373864777150303,0.19155564022200977,0.830000927716132,0.8318358971030677,0.9501846281299291,0.5138820099725341,0.18052134231369266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00432327038080383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4271,0.47874555,1.2372169,0.80842078,0.16998194,0.16814997,0.049853642,0.48615008,0.81956255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.31890e-06 -1.29911e+00 -1.43030e-05] (Cartesian), [-7.95803888e-07 -5.00010300e-01 -2.13017712e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.427090850879852,0.4787401847299004,1.2372125918454386,0.19157842164070482,0.8300159328282799,0.831849232687583,0.9501442278376779,0.5138491233394151,0.180435319476411 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.427090850879852,0.4787401847299004,1.2372125918454386,0.19157842164070482,0.8300159328282799,0.831849232687583,0.9501442278376779,0.5138491233394151,0.180435319476411 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004323414821630146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4237,0.47865848,1.2370338,0.80838896,0.1699659,0.16812842,0.049899114,0.48617979,0.8196585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.71184 -2.59609 -3.35467] (Cartesian), [-0.49999588 -0.99997717 -0.50000612] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.423724735894374,0.4786653794591135,1.2370203522831327,0.8083930808524935,0.8300279753845852,0.16813254515336395,0.9500947667918638,0.4861839130707659,0.18033538084737843 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.423724735894374,0.4786653794591135,1.2370203522831327,0.8083930808524935,0.8300279753845852,0.16813254515336395,0.9500947667918638,0.4861839130707659,0.18033538084737843 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043235742385554785 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.42,0.47857934,1.2368081,0.80835387,0.16994805,0.16810449,0.049949479,0.4862126,0.81976461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62876e-06 -1.29695e+00 -6.90661e-06] (Cartesian), [-1.22302162e-06 -4.99998205e-01 -1.03030166e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.419985970214102,0.478582292521666,1.2368082483474812,0.19164490368691878,0.8300509147857091,0.8318942869191845,0.9500494902625125,0.51378617558831,0.18023436223934475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.419985970214102,0.478582292521666,1.2368082483474812,0.19164490368691878,0.8300509147857091,0.8318942869191845,0.9500494902625125,0.51378617558831,0.18023436223934475 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043237499373014595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4158,0.47848887,1.2365855,0.80831527,0.16992821,0.16807794,0.050005186,0.48624879,0.81988177 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70788 -2.59139 -3.34855] (Cartesian), [-0.4999928 -0.99998654 -0.5000009 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.415838034025603,0.4784901005633396,1.2365746284925025,0.8083224747122189,0.8300708882108268,0.1680851453657557,0.9499939109963114,0.486255992700972,0.18011732755450804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.415838034025603,0.4784901005633396,1.2365746284925025,0.8083224747122189,0.8300708882108268,0.1680851453657557,0.9499939109963114,0.486255992700972,0.18011732755450804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004323942966639206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4112,0.47839666,1.2363247,0.80827289,0.16990614,0.16804852,0.050066718,0.48628863,0.82001092 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70558e+00 -6.87025e-06 -3.34499e+00] (Cartesian), [-4.99992464e-01 -2.65396644e-06 -4.99997466e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.411241562402928,0.4783879070546273,1.2363177338716815,0.8082804293281969,0.8300963951900637,0.168056056307333,0.9499358156219029,0.48629616996706915,0.17999161085970417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.411241562402928,0.4783879070546273,1.2363177338716815,0.8082804293281969,0.8300963951900637,0.168056056307333,0.9499358156219029,0.48629616996706915,0.17999161085970417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004324155115031175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4062,0.47826569,1.2360253,0.80822646,0.16988169,0.16801597,0.050134545,0.48633241,0.82015302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70312 -2.58559 -3.3411 ] (Cartesian), [-0.50000782 -0.99998533 -0.4999998 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.40615547451387,0.47827480273224365,1.2360359760923556,0.8082186388026984,0.8301185117441563,0.16800815432739258,0.9498656536900203,0.48632459269535033,0.1798471833191131 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.40615547451387,0.47827480273224365,1.2360359760923556,0.8082186388026984,0.8301185117441563,0.16800815432739258,0.9498656536900203,0.48632459269535033,0.1798471833191131 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004324387545655264 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4005,0.47815943,1.2357374,0.8081757,0.1698546,0.16798002,0.050209188,0.48638041,0.82030903 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70023 -1.29116 -3.3368 ] (Cartesian), [-0.49999301 -0.50001067 -0.5000007 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.400535478104683,0.4781497861139855,1.2357275940445411,0.6918312883028128,0.3301446993552959,0.3320269717846889,0.4497901159697868,0.01362657707848336,0.6796902724736356 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.400535478104683,0.4781497861139855,1.2357275940445411,0.6918312883028128,0.3301446993552959,0.3320269717846889,0.4497901159697868,0.01362657707848336,0.6796902724736356 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004324641637642674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3943,0.4780231,1.2353966,0.80812036,0.16982465,0.16794036,0.050291173,0.48643292,0.82047996 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.69713 -1.28931 -3.33204] (Cartesian), [-0.49999302 -0.50001242 -0.49999754] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.394335263431563,0.4780118119853338,1.2353909092725857,0.6918866146777605,0.33017780217572357,0.33206661218237876,0.44971128416136397,0.013574051487434513,0.679522496369561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.394335263431563,0.4780118119853338,1.2353909092725857,0.6918866146777605,0.33017780217572357,0.33206661218237876,0.44971128416136397,0.013574051487434513,0.679522496369561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004324918962800568 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3875,0.47786543,1.2350255,0.8080602,0.16979162,0.16789674,0.050381012,0.48649022,0.82066677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.69375e+00 -6.76642e-06 -3.32685e+00] (Cartesian), [-4.99999385e-01 -2.62827389e-06 -4.99999841e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.387506627176579,0.4778598183889458,1.2350243966775198,0.8080608139249774,0.8302085384604563,0.16789735346556256,0.9496191476887343,0.4864908325358255,0.1793333902187011 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.387506627176579,0.4778598183889458,1.2350243966775198,0.8080608139249774,0.8302085384604563,0.16789735346556256,0.9496191476887343,0.4864908325358255,0.1793333902187011 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004325220551743608 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.38,0.47769517,1.2346283,0.80799496,0.16975518,0.16784878,0.050479297,0.48655261,0.82087046 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.42021e-07 -3.56908e-06 -4.80039e-06] (Cartesian), [-8.21600531e-08 -1.38875479e-06 -7.22701218e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.379998960334163,0.4776926087247697,1.234626357302446,0.3079948826232741,0.33024410129429094,0.6678486973970894,0.44951998028476003,0.9865525239760546,0.6791288128310717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.379998960334163,0.4776926087247697,1.234626357302446,0.3079948826232741,0.33024410129429094,0.6678486973970894,0.44951998028476003,0.9865525239760546,0.6791288128310717 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004325547856398637 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3718,0.47751219,1.2341859,0.80792445,0.16971509,0.16779621,0.050586532,0.48662034,0.82109195 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.68592 -1.28256 -3.3149 ] (Cartesian), [-0.50000735 -0.50001083 -0.49999976] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.371761080921136,0.47750902996317424,1.2341954775641217,0.6920682069916977,0.3302851499141721,0.33219644854863306,0.44941371223273263,0.013372314635735183,0.678908296697351 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.371761080921136,0.47750902996317424,1.2341954775641217,0.6920682069916977,0.3302851499141721,0.33219644854863306,0.44941371223273263,0.013372314635735183,0.678908296697351 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004325902124143235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3627,0.47731553,1.2337442,0.80784846,0.16967111,0.16773871,0.050703233,0.48669366,0.82133208 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.68133e+00 -5.42149e-06 -3.30811e+00] (Cartesian), [-4.99992491e-01 -2.11803569e-06 -5.00003264e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.362740541879179,0.4773078777163349,1.2337305447262608,0.8078559708537822,0.8303256254215103,0.16774622110511106,0.9492935026785525,0.4867011721459995,0.1786646561852212 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.362740541879179,0.4773078777163349,1.2337305447262608,0.8078559708537822,0.8303256254215103,0.16774622110511106,0.9492935026785525,0.4867011721459995,0.1786646561852212 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043262843887018464 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3529,0.47708719,1.2332194,0.80776685,0.16962295,0.167676,0.050829901,0.4867728,0.82159164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.33913e-06 -1.27690e+00 -6.60128e+00] (Cartesian), [-1.37106078e-06 -5.00000689e-01 -9.99990827e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.352884503278711,0.47708791058574834,1.2332305232591108,0.19223177772140665,0.8303862208340211,0.8323226273466506,0.949179272109085,0.5132258273565204,0.17841752941415212 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.352884503278711,0.47708791058574834,1.2332305232591108,0.19223177772140665,0.8303862208340211,0.8323226273466506,0.949179272109085,0.5132258273565204,0.17841752941415212 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004326695800143541 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3421,0.47685367,1.2326988,0.8076796,0.16957035,0.16760788,0.050967004,0.48685782,0.82187128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.34208 -1.2737 -6.58519] (Cartesian), [-0.99998868 -0.50000289 -0.99999327] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.342140487825018,0.47684729996002867,1.2326958279385942,0.19233171944475913,0.8304363804299766,0.8324034383933276,0.9490397220082178,0.5131535070093571,0.1781354507397812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.342140487825018,0.47684729996002867,1.2326958279385942,0.19233171944475913,0.8304363804299766,0.8324034383933276,0.9490397220082178,0.5131535070093571,0.1781354507397812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004327138574391165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3305,0.47657818,1.2321171,0.80758662,0.16951307,0.16753395,0.051115025,0.48694894,0.82217162 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.66527 -2.5404 -3.2839 ] (Cartesian), [-0.50000796 -0.99999304 -0.50000083] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.330455181606194,0.4765855064495816,1.2321253764157665,0.807578661504079,0.8304860960157026,0.16752599674358626,0.9488841445580489,0.4869409805864813,0.177827546897245 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.330455181606194,0.4765855064495816,1.2321253764157665,0.807578661504079,0.8304860960157026,0.16752599674358626,0.9488841445580489,0.4869409805864813,0.177827546897245 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004327610771219248 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3178,0.47630599,1.2315055,0.80748761,0.16945081,0.16745391,0.051274298,0.48704655,0.82249309 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.64178e-06 -8.21304e-06 -6.54889e+00] (Cartesian), [-1.81312135e-06 -3.24258618e-06 -9.99993107e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.317779741900596,0.4763016266943223,1.231516809209783,0.30748579346405913,0.33055607955875876,0.667452097991406,0.44873259455429393,0.987044740948686,0.6775137999759853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.317779741900596,0.4763016266943223,1.231516809209783,0.30748579346405913,0.33055607955875876,0.667452097991406,0.44873259455429393,0.987044740948686,0.6775137999759853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004328116729816647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3041,0.47599027,1.2308591,0.80738303,0.16938342,0.16736768,0.051445238,0.48715028,0.82283593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.71903e-05 -1.26235e+00 -6.52859e+00] (Cartesian), [-3.24096786e-06 -4.99999950e-01 -9.99993103e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.304063705354403,0.4759935762249627,1.2308741736883988,0.1926137276068003,0.8306234770319145,0.8326290790460265,0.948561659806767,0.5128464763762208,0.17717096756124673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.304063705354403,0.4759935762249627,1.2308741736883988,0.1926137276068003,0.8306234770319145,0.8326290790460265,0.948561659806767,0.5128464763762208,0.17717096756124673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004328654870727881 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2893,0.4756584,1.2301817,0.80727271,0.16931063,0.167275,0.051628081,0.48726042,0.82320023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75816e-05 -1.25795e+00 -6.50679e+00] (Cartesian), [-3.32401706e-06 -5.00001170e-01 -9.99993969e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.289262859970244,0.4756606316579585,1.2301958542472313,0.19272396404353676,0.8306953981869727,0.8327216781166333,0.9483779497433038,0.512736259710822,0.17680579907124505 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.289262859970244,0.4756606316579585,1.2301958542472313,0.19272396404353676,0.8306953981869727,0.8327216781166333,0.9483779497433038,0.512736259710822,0.17680579907124505 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043292263858299386 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2733,0.4753001,1.2294958,0.80715686,0.16923227,0.16717574,0.051823071,0.48737686,0.82358591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.63663 -2.50639 -3.24176] (Cartesian), [-0.49999293 -0.99998631 -0.50000326] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2733345768451985,0.4753015893136567,1.2294834648738224,0.8071639321696866,0.830764462525849,0.1671828063405496,0.948173664557125,0.4873839290991375,0.17641082441357625 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2733345768451985,0.4753015893136567,1.2294834648738224,0.8071639321696866,0.830764462525849,0.1671828063405496,0.948173664557125,0.4873839290991375,0.17641082441357625 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004331646351581803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2572,0.4744731,1.229723,0.80751234,0.16941228,0.16722951,0.051940153,0.48705306,0.82386339 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.62862 -2.49439 -3.23244] (Cartesian), [-0.5000073 -0.99998772 -0.49999624] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.257163259966324,0.4744803419690735,1.2297370959933431,0.8075050404467055,0.8305914841187072,0.16722221498817302,0.9480636121434649,0.4870457606714105,0.17614037110785818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.257163259966324,0.4744803419690735,1.2297370959933431,0.8075050404467055,0.8305914841187072,0.16722221498817302,0.9480636121434649,0.4870457606714105,0.17614037110785818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043377302847320285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2367,0.475433,1.2313098,0.80776735,0.16951713,0.16709453,0.052201155,0.48710075,0.82359365 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.61837 -1.24486 -3.22398] (Cartesian), [-0.50000771 -0.50001319 -0.49999328] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.236659283949666,0.475427977954748,1.2313282706558213,0.6922249449717217,0.3304895910111767,0.33289776612803257,0.4478055613799974,0.012891540629512033,0.6764130706373237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.236659283949666,0.475427977954748,1.2313282706558213,0.6922249449717217,0.3304895910111767,0.33289776612803257,0.4478055613799974,0.012891540629512033,0.6764130706373237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004344210437122692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2146,0.47645073,1.2330764,0.80801629,0.16962896,0.1669562,0.052471916,0.48715932,0.82330145 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.60731 -2.48449 -3.21502] (Cartesian), [-0.50000449 -0.99998363 -0.50000605] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.21457317079055,0.4764590682982249,1.2330754516116986,0.8080117998962035,0.8303649888807825,0.16695171108602658,0.947522032011662,0.4871548334922382,0.1766925012065368 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.21457317079055,0.4764590682982249,1.2330754516116986,0.8080117998962035,0.8303649888807825,0.16695171108602658,0.947522032011662,0.4871548334922382,0.1766925012065368 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004351069438403837 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1908,0.47757571,1.2349927,0.80825513,0.16974732,0.16681639,0.052750669,0.48722909,0.82298833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.19078 -1.2395 -6.41059] (Cartesian), [-0.99998687 -0.49999859 -0.99999421] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.190848146962584,0.4775726324214738,1.2349864431109212,0.19175799921788883,0.8302584613716029,0.8331967389512616,0.9472551163991869,0.5127840351678716,0.17701745763190013 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.190848146962584,0.4775726324214738,1.2349864431109212,0.19175799921788883,0.8302584613716029,0.8331967389512616,0.9472551163991869,0.5127840351678716,0.17701745763190013 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004358280871461039 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1654,0.47878189,1.2370775,0.80847836,0.16987079,0.16667656,0.053035715,0.48731175,0.82265609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.58269e+00 -1.22384e-05 -3.19501e+00] (Cartesian), [-4.99994973e-01 -4.94870502e-06 -5.00002772e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.165431932840813,0.47876945296578466,1.2370668430381098,0.8084833895048855,0.8301264402832411,0.1666815918615432,0.9469615131004663,0.487316778915732,0.17734113454044542 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.165431932840813,0.47876945296578466,1.2370668430381098,0.8084833895048855,0.8301264402832411,0.1666815918615432,0.9469615131004663,0.487316778915732,0.17734113454044542 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004365745163341392 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1383,0.48004204,1.2393204,0.80867966,0.16999701,0.1665382,0.053325196,0.48740945,0.82230822 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.94269e-06 -1.23329e+00 -1.62024e-05] (Cartesian), [-1.15655072e-06 -4.99991218e-01 -2.54436241e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1382874097082,0.4800477522775569,1.2393157975992959,0.1913191793569815,0.8300004473527411,0.8334606405025753,0.9466722599512267,0.5125893920874534,0.17768923214661947 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1382874097082,0.4800477522775569,1.2393157975992959,0.1913191793569815,0.8300004473527411,0.8334606405025753,0.9466722599512267,0.5125893920874534,0.17768923214661947 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360773042856977 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1094,0.48140682,1.2417309,0.80885136,0.17012256,0.16640242,0.053617168,0.48752519,0.82195075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.10940e+00 -6.72644e-06 -1.94458e-05] (Cartesian), [-9.99999098e-01 -2.73468861e-06 -3.06500817e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.109404611061479,0.481401119618151,1.2417205886606242,0.30885225763460866,0.32987437170033473,0.6664033195032295,0.44637976747391805,0.9875260956361749,0.6780461800382049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.109404611061479,0.481401119618151,1.2417205886606242,0.30885225763460866,0.32987437170033473,0.6664033195032295,0.44637976747391805,0.9875260956361749,0.6780461800382049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004356007363475364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0788,0.4828109,1.2442506,0.80898397,0.17024218,0.16626934,0.05390996,0.48766348,0.82159368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.53939 -1.22604 -3.15965] (Cartesian), [-0.49999664 -0.49998876 -0.49999952] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.078814174973452,0.48281647214318185,1.2442483357895904,0.6910193900736419,0.3297583008510374,0.33373402852612477,0.44609052104280744,0.012339881157608312,0.6784068056341468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.078814174973452,0.48281647214318185,1.2442483357895904,0.6910193900736419,0.3297583008510374,0.33373402852612477,0.44609052104280744,0.012339881157608312,0.6784068056341468 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00435166252257932 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0466,0.48426663,1.2468395,0.80906458,0.17034774,0.16613677,0.054202657,0.48783217,0.82125336 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.04659e+00 -2.44389e+00 -1.35340e-05] (Cartesian), [-9.99994522e-01 -9.99986295e-01 -2.15089397e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.046617643587356,0.4842695970624138,1.2468286388131797,0.3090700607998058,0.3296501105004619,0.6661422491833675,0.4457951920942316,0.9878376448995054,0.6787444890664647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.046617643587356,0.4842695970624138,1.2468286388131797,0.3090700607998058,0.3296501105004619,0.6661422491833675,0.4457951920942316,0.9878376448995054,0.6787444890664647 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004348078045121438 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.013,0.48571714,1.2493317,0.80907251,0.17042522,0.16599732,0.054496406,0.48804676,0.82095674 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.50649 -2.43489 -3.13145] (Cartesian), [-0.4999958 -0.9999827 -0.50000026] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.01302210301905,0.485721402868971,1.2493255874838967,0.8090767083157773,0.8295745188803703,0.16600151768923066,0.9455033367927048,0.4880509631612806,0.17904300682846364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.01302210301905,0.485721402868971,1.2493255874838967,0.8090767083157773,0.8295745188803703,0.16600151768923066,0.9455033367927048,0.4880509631612806,0.17904300682846364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004345869204289017 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9784,0.48712438,1.2514663,0.80896593,0.17044598,0.16583061,0.054798242,0.48834411,0.82075061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.4892 -1.21256 -3.11514] (Cartesian), [-0.49999907 -0.50001115 -0.49999717] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.978409254593367,0.4871166267641225,1.2514670713224871,0.6910349994664817,0.32955685136614554,0.33417031614284287,0.44520458735684554,0.011656815470628468,0.6792522221801931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.978409254593367,0.4871166267641225,1.2514670713224871,0.6910349994664817,0.32955685136614554,0.33417031614284287,0.44520458735684554,0.011656815470628468,0.6792522221801931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00434655787539644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9434,0.48842902,1.2526197,0.80861438,0.17032524,0.16557275,0.05513537,0.4888477,0.82072954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.47169e+00 -5.86963e-06 -3.09610e+00] (Cartesian), [-4.99996659e-01 -2.43101555e-06 -5.00000753e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9434130277384245,0.4884229833530192,1.252614466110855,0.8086177204351745,0.8296740112381433,0.1655760863761102,0.9448638764913495,0.4888510370302406,0.17926970282335297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9434130277384245,0.4884229833530192,1.252614466110855,0.8086177204351745,0.8296740112381433,0.1655760863761102,0.9448638764913495,0.4888510370302406,0.17926970282335297 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291315919169893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8907,0.50438588,1.2015662,0.77270051,0.14930748,0.15328966,0.05925821,0.51709268,0.83122709 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.06053e-05 -1.23339e+00 -1.01921e-05] (Cartesian), [-4.21320006e-06 -4.99991583e-01 -1.73438973e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.890653116837878,0.504395111478212,1.2015728955106866,0.22729527745187283,0.8506907894912712,0.8467061261481166,0.9407400551429692,0.4829031109534214,0.1687711729304111 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.890653116837878,0.504395111478212,1.2015728955106866,0.22729527745187283,0.8506907894912712,0.8467061261481166,0.9407400551429692,0.4829031109534214,0.1687711729304111 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004297252504121034 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8617,0.50381554,1.2056688,0.77042729,0.14921635,0.15207919,0.058943131,0.51923522,0.83097463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72420e-07 -1.22471e+00 -5.86160e+00] (Cartesian), [-1.38309690e-07 -5.00012388e-01 -9.99998891e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.861698410186721,0.503807334217462,1.205670530260922,0.22957256937854753,0.8507847627057381,0.8479206719478043,0.9410579775243706,0.48076464451911183,0.1690264836301809 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.861698410186721,0.503807334217462,1.205670530260922,0.22957256937854753,0.8507847627057381,0.8479206719478043,0.9410579775243706,0.48076464451911183,0.1690264836301809 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004300201624932079 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8518,0.49936106,1.2054701,0.76914688,0.14911614,0.15116459,0.059336207,0.52040879,0.8306958 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.85179e+00 -1.21140e+00 -6.14932e-07] (Cartesian), [-9.99993734e-01 -5.00002813e-01 -1.05139975e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.851820402977299,0.4993561526905814,1.205464727668385,0.23085938825011487,0.8508837568727783,0.8488416741918066,0.9406636873640717,0.47959748110549505,0.16930409460724327 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.851820402977299,0.4993561526905814,1.205464727668385,0.23085938825011487,0.8508837568727783,0.8488416741918066,0.9406636873640717,0.47959748110549505,0.16930409460724327 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004303319964860597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8464,0.49350033,1.2040277,0.76798294,0.14901544,0.15018446,0.059949126,0.52151398,0.83053579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.66387e-05 -1.19585e+00 -5.83519e+00] (Cartesian), [-3.43323521e-06 -5.00001351e-01 -9.99993837e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.846361809986643,0.49350288548847965,1.2040425766111023,0.23201363082984794,0.8509907194568833,0.8498121021674991,0.9400570370650199,0.47848258522310183,0.1694703749599804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.846361809986643,0.49350288548847965,1.2040425766111023,0.23201363082984794,0.8509907194568833,0.8498121021674991,0.9400570370650199,0.47848258522310183,0.1694703749599804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004311630376657275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8334,0.48876567,1.205342,0.76785384,0.1488038,0.1492368,0.061159238,0.52183126,0.83102005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.83339e+00 -1.18121e+00 -2.06941e-06] (Cartesian), [-9.99992405e-01 -5.00009239e-01 -3.55208932e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8334267098954715,0.4887580774570555,1.2053343354933888,0.23215375542737027,0.8511958481051547,0.8507707954154471,0.9388404066635734,0.4781763359512674,0.16897959273433494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8334267098954715,0.4887580774570555,1.2053343354933888,0.23215375542737027,0.8511958481051547,0.8507707954154471,0.9388404066635734,0.4781763359512674,0.16897959273433494 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043255369176886955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8124,0.48474774,1.2096459,0.76877151,0.14851857,0.14833695,0.06299393,0.52133558,0.83208929 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.81239e+00 -1.16639e+00 -1.83725e-05] (Cartesian), [-9.99994148e-01 -4.99987772e-01 -3.15610494e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.812418162169003,0.48475360523576705,1.209632547647242,0.2312343429372281,0.8514782751537737,0.8516689024402215,0.9370029138484599,0.4786702697601828,0.1679075539097561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.812418162169003,0.48475360523576705,1.209632547647242,0.2312343429372281,0.8514782751537737,0.8516689024402215,0.9370029138484599,0.4786702697601828,0.1679075539097561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004343062790471342 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7879,0.4798137,1.215606,0.77036925,0.14840444,0.14753421,0.065130337,0.520287,0.83346559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.02373e-05 -1.14865e+00 -5.82019e+00] (Cartesian), [-4.22680001e-06 -4.99999800e-01 -9.99995154e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.787853687297539,0.4798185301437596,1.2156215676992872,0.22962652288264263,0.851600402667517,0.8524615659399437,0.9348745093536279,0.47970876871192947,0.1665392597114299 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.787853687297539,0.4798185301437596,1.2156215676992872,0.22962652288264263,0.851600402667517,0.8524615659399437,0.9348745093536279,0.47970876871192947,0.1665392597114299 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004365900995568235 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7527,0.47343615,1.2280178,0.77433268,0.14958804,0.14778917,0.066901362,0.51711547,0.83526003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.07078e-06 -1.12506e+00 -1.95591e-05] (Cartesian), [-1.27733659e-06 -5.00010675e-01 -3.35125259e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.752686222972642,0.4734316244650155,1.2280118607161703,0.22566604214984065,0.8504086106975857,0.8522095500001217,0.933095286499305,0.4828832501279572,0.16473661858848354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.752686222972642,0.4734316244650155,1.2280118607161703,0.22566604214984065,0.8504086106975857,0.8522095500001217,0.933095286499305,0.4828832501279572,0.16473661858848354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004354556481677114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7539,0.44027009,1.2817476,0.82805451,0.17587065,0.17429385,0.054617513,0.47066494,0.83291165 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.37697 -1.0465 -3.04663] (Cartesian), [-0.5000084 -0.49999574 -0.49999336] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.753860130444668,0.44027754037667893,1.281766969902231,0.1719370905283495,0.17587728371354583,0.8256977527837739,0.05462415096656814,0.5293266636738918,0.8329182883121506 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.753860130444668,0.44027754037667893,1.281766969902231,0.1719370905283495,0.17587728371354583,0.8256977527837739,0.05462415096656814,0.5293266636738918,0.8329182883121506 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004362235970217493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7359,0.43917735,1.2802635,0.82715217,0.17586511,0.17384765,0.054529057,0.47178513,0.83399759 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.36795 -1.03996 -3.0316 ] (Cartesian), [-0.49999993 -0.50001491 -0.49999911] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.735900699504691,0.4391684138703946,1.2802656069505425,0.17284790656251747,0.17586600103632843,0.826152422881107,0.05452994626718177,0.5282149427482263,0.833998475009559 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.735900699504691,0.4391684138703946,1.2802656069505425,0.17284790656251747,0.17586600103632843,0.826152422881107,0.05452994626718177,0.5282149427482263,0.833998475009559 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004371427226921273 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7183,0.43729733,1.2783842,0.82560278,0.17603717,0.17314938,0.053980835,0.47338843,0.83532979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.71828e+00 -5.60799e-06 -6.03178e+00] (Cartesian), [-9.99987357e-01 -2.71800077e-06 -9.99990617e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.71833965214344,0.4372889008188321,1.2783811766425677,0.825615424149226,0.17604655469296926,0.17316202219664256,0.05399021801745718,0.4734010722988593,0.8353391681169882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.71833965214344,0.4372889008188321,1.2783811766425677,0.825615424149226,0.17604655469296926,0.17316202219664256,0.05399021801745718,0.4734010722988593,0.8353391681169882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004341583837194169 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6218,0.45330823,1.2687481,0.79537369,0.16152653,0.16303979,0.057549608,0.49924259,0.84045596 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.6218 -2.09509 -5.86389] (Cartesian), [-0.99999849 -0.99998354 -0.99999428] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.621806981461121,0.453312845950889,1.2687512789823507,0.7953751995642113,0.16153224458393756,0.1630413048406123,0.05755532368321248,0.49924410512686834,0.8404616808872118 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.621806981461121,0.453312845950889,1.2687512789823507,0.7953751995642113,0.16153224458393756,0.1630413048406123,0.05755532368321248,0.49924410512686834,0.8404616808872118 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043225960833313684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6087,0.45290429,1.251763,0.79335451,0.1608708,0.16277035,0.057594338,0.5004739,0.84097128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05349e-05 -1.04365e+00 -5.16689e-06] (Cartesian), [-2.28588384e-06 -5.00004201e-01 -8.95632042e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.608676871901057,0.452902757126719,1.2517665257372164,0.7066432069825634,0.660869908871283,0.3372273629897373,0.5575934421557682,0.999523812574918,0.3409703820866046 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.608676871901057,0.452902757126719,1.2517665257372164,0.7066432069825634,0.660869908871283,0.3372273629897373,0.5575934421557682,0.999523812574918,0.3409703820866046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004259046408656999 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5674,0.47002671,1.1870867,0.78933585,0.15303577,0.16242583,0.062365736,0.50447175,0.83964125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.56738 -1.07339 -5.4219 ] (Cartesian), [-0.99998502 -0.49998969 -0.99999817] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.567448421769887,0.4700270375349806,1.1870763366684003,0.21067912998168836,0.846966063427177,0.8375891480610185,0.9376360973912963,0.49554323048977333,0.1603605841784308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.567448421769887,0.4700270375349806,1.1870763366684003,0.21067912998168836,0.846966063427177,0.8375891480610185,0.9376360973912963,0.49554323048977333,0.1603605841784308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00420102816789973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5735,0.46563901,1.1503225,0.78560826,0.15784564,0.16274554,0.054253865,0.50652474,0.83689763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65585e-05 -2.12959e+00 -5.26098e+00] (Cartesian), [-3.62056029e-06 -9.99984584e-01 -9.99988071e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.573463409827911,0.46564772447532593,1.150341063043638,0.2856046383831883,0.342166285363946,0.6627419227912554,0.4457580638435066,0.006521115663580268,0.6631142976825526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.573463409827911,0.46564772447532593,1.150341063043638,0.2856046383831883,0.342166285363946,0.6627419227912554,0.4457580638435066,0.006521115663580268,0.6631142976825526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004169818448760814 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6297,0.44296607,1.1198782,0.77699897,0.16689259,0.16155448,0.044661647,0.50846853,0.83519685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.31484 -1.02539 -2.59237] (Cartesian), [-0.49999422 -0.4999885 -0.50000781] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.62973355359687,0.44296872665326986,1.1198612089935829,0.22300681090516017,0.16688477693437154,0.8384513079783413,0.04465383654972599,0.49153725452971364,0.8351890378209381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.62973355359687,0.44296872665326986,1.1198612089935829,0.22300681090516017,0.16688477693437154,0.8384513079783413,0.04465383654972599,0.49153725452971364,0.8351890378209381 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004187170489503658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6474,0.42845462,1.1070061,0.76905288,0.17083749,0.161263,0.0427021,0.51095858,0.83474804 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.32368 -0.995588 -2.57233 ] (Cartesian), [-0.49999183 -0.49998178 -0.49999226] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.64743589502516,0.42846176012850756,1.1070060403136874,0.23095528806306476,0.1708452278298478,0.8387451687021659,0.042709836635419496,0.48904958569183954,0.8347557805067183 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.64743589502516,0.42846176012850756,1.1070060403136874,0.23095528806306476,0.1708452278298478,0.8387451687021659,0.042709836635419496,0.48904958569183954,0.8347557805067183 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004185619874701078 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6077,0.4299108,1.0978796,0.76088598,0.16949186,0.16035571,0.041767625,0.51637037,0.83316069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.30387e+00 -3.15687e-06 -2.52934e+00] (Cartesian), [-5.00008615e-01 -1.59366456e-06 -4.99996254e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6076606098040545,0.42991173470619026,1.0978929074897545,0.26087736826480423,0.6694956067302571,0.6603470986781463,0.5417713713852277,0.01636175395415318,0.3331644338336792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6076606098040545,0.42991173470619026,1.0978929074897545,0.26087736826480423,0.6694956067302571,0.6603470986781463,0.5417713713852277,0.01636175395415318,0.3331644338336792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004201242242006401 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.559,0.43305549,1.0914016,0.75276238,0.16921642,0.15834618,0.040344501,0.52336031,0.83275738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.27949 -1.9743 -2.48786] (Cartesian), [-0.49999514 -0.99999511 -0.50000412] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.559024289193982,0.43305530326373926,1.0913911969171517,0.2527672414795683,0.6692123010987334,0.6583510403121875,0.5403403790082311,0.023365168808098913,0.3327532608817858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.559024289193982,0.43305530326373926,1.0913911969171517,0.2527672414795683,0.6692123010987334,0.6583510403121875,0.5403403790082311,0.023365168808098913,0.3327532608817858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042086706283766115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5326,0.43326126,1.0851608,0.75235546,0.16975763,0.15860927,0.041302882,0.52431408,0.83207533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.26631 -0.981901 -2.45931 ] (Cartesian), [-0.50000437 -0.50000167 -0.50000449] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.532580382991413,0.4332621332267963,1.0851601971001439,0.24764017314123477,0.16975313795068447,0.8413863572943345,0.041298391099264364,0.47568154479264546,0.8320708437360789 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.532580382991413,0.4332621332267963,1.0851601971001439,0.24764017314123477,0.16975313795068447,0.8413863572943345,0.041298391099264364,0.47568154479264546,0.8320708437360789 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004163783590562949 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5132,0.43235398,1.0764867,0.75335967,0.1698975,0.15937961,0.043346554,0.5230187,0.83175184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25659e+00 -1.03166e-05 -2.42921e+00] (Cartesian), [-4.99994325e-01 -5.28715127e-06 -5.00003843e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.513231228952332,0.43234184489060584,1.0764754596909916,0.2533653479863578,0.6698936543546619,0.6593852882238991,0.5433427110679361,0.023024377329945445,0.33174800205318533 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.513231228952332,0.43234184489060584,1.0764754596909916,0.2533653479863578,0.6698936543546619,0.6593852882238991,0.5433427110679361,0.023024377329945445,0.33174800205318533 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004105781728853298 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4767,0.43654924,1.0628141,0.7554933,0.16637918,0.15760844,0.04908915,0.52319378,0.83436088 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.23836 -0.977158 -2.37896 ] (Cartesian), [-0.50000383 -0.50001197 -0.50000471] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.476685725540582,0.4365437621277159,1.0628119739456154,0.24450286988883363,0.16637447296442875,0.842387728254888,0.04908444140639334,0.47680239162586924,0.8343561745464436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.476685725540582,0.4365437621277159,1.0628119739456154,0.24450286988883363,0.16637447296442875,0.842387728254888,0.04908444140639334,0.47680239162586924,0.8343561745464436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004083531510131856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4119,0.44379972,1.0581609,0.76141992,0.16447596,0.156582,0.052397412,0.52142229,0.83712554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20593 -0.978992 -2.33423 ] (Cartesian), [-0.49999057 -0.49998751 -0.4999911 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4119431838624665,0.44380284282584365,1.058160304950553,0.2385895045440991,0.16448486782838145,0.8434274280761549,0.05240631641417259,0.4785871397452506,0.8371344484221814 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4119431838624665,0.44380284282584365,1.058160304950553,0.2385895045440991,0.16448486782838145,0.8434274280761549,0.05240631641417259,0.4785871397452506,0.8371344484221814 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00448200680920243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.3482,0.7026462,1.3765605,0.71531928,0.10429093,0.16399001,0.071381196,0.53067979,0.80399818 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34819e+00 -1.17630e+00 -8.98850e-06] (Cartesian), [-9.99991503e-01 -5.00002701e-01 -1.95021491e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.348218448369217,0.7026385309321819,1.3765467505011526,0.7846892210845364,0.6042889846138375,0.3360184836550679,0.5713792460969369,0.969328708849865,0.3039962343714464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.348218448369217,0.7026385309321819,1.3765467505011526,0.7846892210845364,0.6042889846138375,0.3360184836550679,0.5713792460969369,0.969328708849865,0.3039962343714464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004465307627736056 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.3066,0.71311922,1.3611565,0.71292177,0.098710014,0.17027094,0.073103847,0.53340849,0.79574197 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65328 -2.358 -2.25039] (Cartesian), [-0.49998846 -0.99999475 -0.49999643] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.3066363359660933,0.7131151265717308,1.361145189627762,0.2129333153246329,0.5987135843970992,0.6702824872296138,0.5731074173560216,0.03342003276359762,0.29574554428257294 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.3066363359660933,0.7131151265717308,1.361145189627762,0.2129333153246329,0.5987135843970992,0.6702824872296138,0.5731074173560216,0.03342003276359762,0.29574554428257294 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004465114582197164 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.2638,0.72280777,1.3549237,0.71190614,0.094081337,0.1744466,0.075975813,0.53095602,0.79139054 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.63609e-06 -8.28980e-06 -7.42795e-06] (Cartesian), [-2.64603839e-06 -3.51401658e-06 -1.67970224e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.2637810704860235,0.722801802445757,1.3549262340174448,0.7119034982038057,0.09407965723904832,0.17444395334226392,0.07597413314888168,0.5309533768880961,0.7913888644974492 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.2637810704860235,0.722801802445757,1.3549262340174448,0.7119034982038057,0.09407965723904832,0.17444395334226392,0.07597413314888168,0.5309533768880961,0.7913888644974492 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004453846800339509 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.2252,0.73179958,1.345684,0.71784135,0.090954408,0.17871701,0.078116955,0.52143932,0.79112808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22519e+00 -2.36019e+00 -1.10002e-05] (Cartesian), [-9.99989262e-01 -9.99977978e-01 -2.53456501e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.225224631969276,0.7318070049594411,1.345665683776678,0.7178520910462456,0.09095187347928002,0.17872775084324433,0.07811442073218577,0.5214500623761307,0.7911255492084202 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.225224631969276,0.7318070049594411,1.345665683776678,0.7178520910462456,0.09095187347928002,0.17872775084324433,0.07811442073218577,0.5214500623761307,0.7911255492084202 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044192771934651424 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1904,0.74075351,1.3282347,0.72789193,0.086923938,0.1889304,0.079906716,0.5119376,0.78827885 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19038e+00 -3.51090e-06 -4.23759e+00] (Cartesian), [-9.99982938e-01 -1.48560101e-06 -9.99994364e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1904344352894016,0.7407411130438931,1.3282247193583148,0.7279089873890991,0.08692957335318918,0.1889474618892102,0.07991235146393083,0.5119546655606537,0.7882844813087124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1904344352894016,0.7407411130438931,1.3282247193583148,0.7279089873890991,0.08692957335318918,0.1889474618892102,0.07991235146393083,0.5119546655606537,0.7882844813087124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004379396293944694 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1679,0.74200575,1.3126046,0.73542737,0.085186573,0.20662172,0.080760166,0.50772308,0.77759543 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89302e-05 -1.07947e-05 -3.71806e-06] (Cartesian), [-5.97571333e-06 -4.59240118e-06 -8.94153201e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1678561100487874,0.7420024000360466,1.3126199823478644,0.735421394779763,0.08518567870839111,0.20661574683175798,0.08075927204333899,0.5077171069156377,0.7775945396032937 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1678561100487874,0.7420024000360466,1.3126199823478644,0.735421394779763,0.08518567870839111,0.20661574683175798,0.08075927204333899,0.5077171069156377,0.7775945396032937 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004350086752961005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.151,0.73982863,1.2868296,0.74607492,0.083570685,0.2364769,0.083082065,0.50225967,0.75832156 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.15098e+00 -2.33119e+00 -1.39157e-05] (Cartesian), [-9.99978609e-01 -9.99982285e-01 -3.43193606e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1510474032173,0.7398274287770713,1.2867996473371337,0.746096313227071,0.0835672532505658,0.2364982896970056,0.08307863268881377,0.5022810576955554,0.7583181289091825 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.1510474032173,0.7398274287770713,1.2867996473371337,0.746096313227071,0.0835672532505658,0.2364982896970056,0.08307863268881377,0.5022810576955554,0.7583181289091825 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004352010680711368 INFO:kim_tools.aflow_util.core:Found non-matching Pearson symbol in labels AB2_oP12_62_c_2c and AB2_hP6_194_c_ad INFO:kim_tools.aflow_util.core:Redetected prototype label AB2_hP6_194_c_ad does not match nominal AB2_oP12_62_c_2c. 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 0.004321996840393287 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4559,0.47938928,1.2389157,0.80870335,0.17011788,0.16833433,0.049459046,0.48588917,0.81872436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.72794e+00 -8.61804e-06 -3.37970e+00] (Cartesian), [-4.99995665e-01 -3.29503104e-06 -4.99999888e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.455927304496053,0.47938056257620504,1.2389097470351522,0.8087076896652587,0.829882236944059,0.1683386688826185,0.9505410666634408,0.4858935066346035,0.18127575368717297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.455927304496053,0.47938056257620504,1.2389097470351522,0.8087076896652587,0.829882236944059,0.1683386688826185,0.9505410666634408,0.4858935066346035,0.18127575368717297 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321874731265269 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4586,0.47944528,1.2390723,0.80873042,0.17013038,0.16835136,0.049421933,0.48586445,0.81864513 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7293 -1.30856 -3.3818 ] (Cartesian), [-0.49999985 -0.500009 -0.50000042] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.458601657693288,0.47944016395766786,1.2390708707644662,0.691269730827931,0.3298691976859316,0.3316487901542544,0.45057764652879895,0.014135697714995787,0.6813544489502832 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.458601657693288,0.47944016395766786,1.2390708707644662,0.691269730827931,0.3298691976859316,0.3316487901542544,0.45057764652879895,0.014135697714995787,0.6813544489502832 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321751453648383 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4613,0.47950122,1.2392288,0.80875798,0.17014292,0.16836857,0.049384476,0.48583931,0.81856497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18275e-06 -1.30935e+00 -6.76779e+00] (Cartesian), [-2.16569412e-07 -5.00001557e-01 -9.99993708e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.461297561224849,0.4794999384719171,1.2392352741002648,0.19124180556334447,0.8298633745173083,0.8316312179443259,0.950621815342799,0.5141604720822675,0.18144132171113392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.461297561224849,0.4794999384719171,1.2392352741002648,0.19124180556334447,0.8298633745173083,0.8316312179443259,0.950621815342799,0.5141604720822675,0.18144132171113392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043216264215620885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.464,0.4795571,1.2394034,0.80878594,0.17015552,0.1683859,0.049346623,0.48581385,0.81848387 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73199 -2.62029 -3.38605] (Cartesian), [-0.49999672 -0.99998676 -0.49999916] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4640158719731895,0.4795602285189377,1.239401850244943,0.8087892201214333,0.8298453168585769,0.16838918235660416,0.9506542176339101,0.4858171347779381,0.1815169677084434 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4640158719731895,0.4795602285189377,1.239401850244943,0.8087892201214333,0.8298453168585769,0.16838918235660416,0.9506542176339101,0.4858171347779381,0.1815169677084434 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321499619663335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4668,0.47962245,1.2395551,0.80881431,0.17016821,0.16840337,0.049308362,0.48578806,0.81840182 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73342 -1.31101 -3.38819] (Cartesian), [-0.50000759 -0.50000924 -0.49999617] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.466757030475322,0.4796210125152156,1.2395707098887976,0.6911780967606673,0.329835623826781,0.3315890413922853,0.4506954672774115,0.014204348339196926,0.6816020129990665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.466757030475322,0.4796210125152156,1.2395707098887976,0.6911780967606673,0.329835623826781,0.3315890413922853,0.4506954672774115,0.014204348339196926,0.6816020129990665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321371036955397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4695,0.47967822,1.2397477,0.80884313,0.17018096,0.16842098,0.04926969,0.48576193,0.81831878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73474 -2.62359 -3.3904 ] (Cartesian), [-0.49999622 -0.99998373 -0.50000036] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.46952133673646,0.4796823194136278,1.239741958161252,0.8088469058021326,0.8298186829051324,0.16842475748066632,0.9507299479053009,0.4857657054739597,0.18168086121165938 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.46952133673646,0.4796823194136278,1.239741958161252,0.8088469058021326,0.8298186829051324,0.16842475748066632,0.9507299479053009,0.4857657054739597,0.18168086121165938 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321240571030817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4723,0.47974344,1.2399174,0.80887238,0.17019378,0.16843873,0.049230592,0.48573544,0.81823473 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73615 -2.6253 -3.3926 ] (Cartesian), [-0.49999914 -0.99999681 -0.49999987] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.472309399630497,0.479744139315485,1.2399155978578202,0.8088732386928617,0.829806349561947,0.16843958538221981,0.9507695391641282,0.48573630329769,0.18176539702212646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.472309399630497,0.479744139315485,1.2399155978578202,0.8088732386928617,0.829806349561947,0.16843958538221981,0.9507695391641282,0.48573630329769,0.18176539702212646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004321108193477684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4751,0.47980859,1.2401052,0.80890209,0.17020668,0.16845662,0.049191062,0.4857086,0.81814966 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.47509e+00 -1.31350e+00 -1.94152e-05] (Cartesian), [-9.99994230e-01 -5.00000210e-01 -2.85952759e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.475121593343261,0.4798064944190399,1.24009172537306,0.19110368008811962,0.8297904605178958,0.8315491542471174,0.9508060788223656,0.5142971690927354,0.18184747680486857 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.475121593343261,0.4798064944190399,1.24009172537306,0.19110368008811962,0.8297904605178958,0.8315491542471174,0.9508060788223656,0.5142971690927354,0.18184747680486857 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320973831936496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.478,0.47986491,1.2402519,0.80893227,0.17021965,0.16847465,0.049151087,0.48568139,0.81806354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97680e-05 -2.62870e+00 -6.79408e+00] (Cartesian), [-3.60864366e-06 -9.99998259e-01 -9.99989748e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.477958444325929,0.4798693897982997,1.2402703890141193,0.3089286609732591,0.3297905991258414,0.6684710402937173,0.45085916471675747,0.9856777817096325,0.681946710089278 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.477958444325929,0.4798693897982997,1.2402703890141193,0.3089286609732591,0.3297905991258414,0.6684710402937173,0.45085916471675747,0.9856777817096325,0.681946710089278 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320837409563875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4808,0.47992994,1.2404576,0.80896293,0.1702327,0.16849283,0.049110655,0.48565381,0.81797634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74039 -1.31519 -3.39935] (Cartesian), [-0.49999631 -0.49999131 -0.50000053] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.480820501241585,0.4799328302110801,1.2404516367536942,0.6910407649318586,0.32976676590831744,0.3315108681480061,0.4508888125543531,0.014349889600149268,0.6820231246676003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.480820501241585,0.4799328302110801,1.2404516367536942,0.6910407649318586,0.32976676590831744,0.3315108681480061,0.4508888125543531,0.014349889600149268,0.6820231246676003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320698866216973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4837,0.48000438,1.2406404,0.8089941,0.17024583,0.16851115,0.049069749,0.48562583,0.81788805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74185e+00 -9.35570e-06 -3.40166e+00] (Cartesian), [-4.99999251e-01 -3.55437769e-06 -5.00002687e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.483708209933345,0.4799968370043413,1.2406355656503367,0.8089948508480016,0.829751479627213,0.16851189642571418,0.9509275641438963,0.48562657681549304,0.1821092652920715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.483708209933345,0.4799968370043413,1.2406355656503367,0.8089948508480016,0.829751479627213,0.16851189642571418,0.9509275641438963,0.48562657681549304,0.1821092652920715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320558264031012 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4866,0.48006051,1.2408231,0.80902577,0.17025901,0.16852963,0.049028399,0.48559744,0.81779861 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74329 -2.6339 -3.40394] (Cartesian), [-0.49999619 -0.99999406 -0.49999684] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.486621822124212,0.4800614519870936,1.2408223463486492,0.8090295834062344,0.8297441497643581,0.16853343856031078,0.9509747567088587,0.48560125101977913,0.18220454773305939 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.486621822124212,0.4800614519870936,1.2408223463486492,0.8090295834062344,0.8297441497643581,0.16853343856031078,0.9509747567088587,0.48560125101977913,0.18220454773305939 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320415354686359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4896,0.48012606,1.2410012,0.80905798,0.17027227,0.16854825,0.048986544,0.48556865,0.81770802 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74482e+00 -3.72948e-06 -3.40630e+00] (Cartesian), [-5.00007075e-01 -1.41499453e-06 -4.99999108e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.489562324121844,0.48012663768891417,1.2410118981671074,0.8090509040785632,0.8297286243321174,0.16854117823591963,0.9510143485815883,0.4855615723432023,0.1822928749122723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.489562324121844,0.48012663768891417,1.2410118981671074,0.8090509040785632,0.8297286243321174,0.16854117823591963,0.9510143485815883,0.4855615723432023,0.1822928749122723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320270133169731 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4925,0.48020027,1.2412198,0.80909073,0.1702856,0.16856703,0.04894419,0.48553943,0.81761624 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.49249e+00 -1.31876e+00 -1.96169e-05] (Cartesian), [-9.99992699e-01 -5.00009220e-01 -2.87749540e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.492530102821036,0.48019242770826065,1.2412043640093817,0.19091656848115002,0.8297115202468754,0.8314402692463903,0.9510529320851981,0.5144678705429422,0.18238088197950653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.492530102821036,0.48019242770826065,1.2412043640093817,0.19091656848115002,0.8297115202468754,0.8314402692463903,0.9510529320851981,0.5144678705429422,0.18238088197950653 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320122654886761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4955,0.48026567,1.2413975,0.80912409,0.170299,0.16858597,0.048901339,0.48550975,0.81752325 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.49549 -1.31966 -6.82208] (Cartesian), [-0.99999355 -0.50000856 -0.99999047] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.49552544446547,0.48025886725511086,1.2413999499153623,0.19088236447168594,0.8297105321283571,0.831420483100815,0.9511081906793306,0.5144966994208384,0.1824862799231428 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.49552544446547,0.48025886725511086,1.2413999499153623,0.19088236447168594,0.8297105321283571,0.831420483100815,0.9511081906793306,0.5144966994208384,0.1824862799231428 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319972474666773 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.4985,0.480331,1.2416113,0.80915796,0.17031248,0.16860506,0.048857936,0.48547967,0.817429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.74923e+00 -1.08203e-06 -3.41350e+00] (Cartesian), [-4.99991836e-01 -4.09689816e-07 -5.00000669e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.498549784365053,0.4803258639025381,1.2415984450003195,0.809166125157238,0.8296868467479763,0.16861322456777383,0.95114139467869,0.4854878335964663,0.18257032796739558 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.498549784365053,0.4803258639025381,1.2415984450003195,0.809166125157238,0.8296868467479763,0.16861322456777383,0.95114139467869,0.4854878335964663,0.18257032796739558 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319819813546907 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5016,0.48038752,1.2418024,0.80919246,0.17032603,0.16862431,0.048814012,0.48544911,0.81733348 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7508 -2.64289 -3.41595] (Cartesian), [-0.49999972 -0.99998311 -0.50000064] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.501603030011705,0.48039355731176536,1.2418001083596228,0.8091927337327105,0.8296733307388588,0.1686245841338163,0.9511853465795137,0.4854493851388473,0.1826658785055275 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.501603030011705,0.48039355731176536,1.2418001083596228,0.8091927337327105,0.8296733307388588,0.1686245841338163,0.9511853465795137,0.4854493851388473,0.1826658785055275 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043196645407362734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5047,0.48046215,1.2419932,0.80922759,0.17033964,0.16864372,0.048769536,0.48541807,0.81723664 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73516e-06 -1.32240e+00 -6.83678e+00] (Cartesian), [-1.22353211e-06 -5.00001533e-01 -9.99990046e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.504685941560292,0.4804619048681402,1.242005107973772,0.19077119053994496,0.8296703131345273,0.8313550556371063,0.9512404183401326,0.5145807093255934,0.18277331240579553 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.504685941560292,0.4804619048681402,1.242005107973772,0.19077119053994496,0.8296703131345273,0.8313550556371063,0.9512404183401326,0.5145807093255934,0.18277331240579553 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319506532456305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5078,0.48053669,1.2422201,0.80926336,0.17035332,0.1686633,0.048724495,0.48538653,0.81713845 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7539 -1.32336 -3.42097] (Cartesian), [-0.50000007 -0.50000984 -0.50000567] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.507799249085327,0.48053093147511505,1.2422134764939172,0.6907365742479568,0.329641011136818,0.3313366357083607,0.45126983795783504,0.014613399113505565,0.6828558789143928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.507799249085327,0.48053093147511505,1.2422134764939172,0.6907365742479568,0.329641011136818,0.3313366357083607,0.45126983795783504,0.014613399113505565,0.6828558789143928 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319345679692182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5109,0.48061115,1.2424286,0.8092998,0.17036707,0.16868304,0.048678874,0.48535449,0.81703888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.75543e+00 -9.22037e-06 -3.42343e+00] (Cartesian), [-4.99992406e-01 -3.48127254e-06 -4.99994458e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.510943695775295,0.48060064686743886,1.2424253024433913,0.8093073904032015,0.8296384729392081,0.1686906303582527,0.9513266680327952,0.4853620865433863,0.18296666184133037 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.510943695775295,0.48060064686743886,1.2424253024433913,0.8093073904032015,0.8296384729392081,0.1686906303582527,0.9513266680327952,0.4853620865433863,0.18296666184133037 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431918215210826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5141,0.48067681,1.2426507,0.809337,0.17038087,0.16870295,0.048632668,0.48532189,0.81693789 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.51409e+00 -1.32526e+00 -1.21243e-05] (Cartesian), [-9.99994699e-01 -5.00007920e-01 -1.76943589e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.51411923178297,0.4806711473515615,1.24264102981726,0.19066830603802631,0.8296173624978844,0.8313023558745738,0.9513655621801069,0.5146834067056032,0.18306034297422658 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.51411923178297,0.4806711473515615,1.24264102981726,0.19066830603802631,0.8296173624978844,0.8313023558745738,0.9513655621801069,0.5146834067056032,0.18306034297422658 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319014978124477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5173,0.48074239,1.2428724,0.80937477,0.17039476,0.16872302,0.048585822,0.48528882,0.81683542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.51729e+00 -1.32620e+00 -1.38695e-05] (Cartesian), [-9.99992964e-01 -4.99997563e-01 -2.02259905e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.517328818456982,0.4807422238798733,1.2428597929182224,0.19063226679628276,0.8296032219900047,0.8312840183642729,0.9514121554524149,0.5147182151601717,0.1831625549609215 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.517328818456982,0.4807422238798733,1.2428597929182224,0.19063226679628276,0.8296032219900047,0.8312840183642729,0.9514121554524149,0.5147182151601717,0.1831625549609215 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043188451004766955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5206,0.4808173,1.2430714,0.80941335,0.17040868,0.16874327,0.048538372,0.48525515,0.81673145 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76031 -1.32721 -3.43124] (Cartesian), [-0.50000446 -0.5000097 -0.4999966 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.520570705014253,0.48081415135579636,1.2430828258507594,0.6905821820379852,0.32959471337441526,0.33125226250828743,0.4514650258811965,0.01474038439157166,0.6832719513054988 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.520570705014253,0.48081415135579636,1.2430828258507594,0.6905821820379852,0.32959471337441526,0.33125226250828743,0.4514650258811965,0.01474038439157166,0.6832719513054988 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318671921814145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5238,0.48088273,1.2433289,0.80945272,0.17042268,0.1687637,0.048490273,0.4852209,0.81662593 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76188 -2.65629 -3.43397] (Cartesian), [-0.49999214 -0.9999792 -0.50000636] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.523846818842223,0.48088684072092086,1.2433097488586862,0.8094605807198254,0.829570960206935,0.16877155396699584,0.9515033642788682,0.48522875522019526,0.18336770622312248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.523846818842223,0.48088684072092086,1.2433097488586862,0.8094605807198254,0.829570960206935,0.16877155396699584,0.9515033642788682,0.48522875522019526,0.18336770622312248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318495087791399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5272,0.48094876,1.2435229,0.80949286,0.17043671,0.16878429,0.048441505,0.48518607,0.81651882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76362 -2.65829 -3.43658] (Cartesian), [-0.50000741 -0.99997985 -0.49999375] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.527158129029623,0.4809602899312487,1.2435406566633682,0.8094854560720917,0.8295695306859945,0.1687768878446021,0.9515647401774587,0.4851786596166683,0.1834874284030148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.527158129029623,0.4809602899312487,1.2435406566633682,0.8094854560720917,0.8295695306859945,0.1687768878446021,0.9515647401774587,0.4851786596166683,0.1834874284030148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043183149525778475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5305,0.4810415,1.2437754,0.80953384,0.17045082,0.16880507,0.048392053,0.4851506,0.81641006 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76525 -1.33021 -3.43935] (Cartesian), [-0.49999954 -0.5000105 -0.49999937] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.530505086887512,0.48103457038630487,1.2437758486981465,0.6904666206353449,0.3295498081061847,0.3311953887867647,0.4516085764038973,0.014849857266798772,0.6835905674479879 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.530505086887512,0.48103457038630487,1.2437758486981465,0.6904666206353449,0.3295498081061847,0.3311953887867647,0.4516085764038973,0.014849857266798772,0.6835905674479879 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318131200874012 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5339,0.48110736,1.2440051,0.80957569,0.17046498,0.16882603,0.0483419,0.48511449,0.81629962 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.36291e-06 -2.66240e+00 -6.88418e+00] (Cartesian), [-9.69103333e-07 -9.99997199e-01 -9.99990851e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.533888717311476,0.48110968494342915,1.2440154358669628,0.3095747218348215,0.3295441698301367,0.6688250581995241,0.45166724902894995,0.9851135193750193,0.6837095304255763 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.533888717311476,0.48110968494342915,1.2440154358669628,0.3095747218348215,0.3295441698301367,0.6688250581995241,0.45166724902894995,0.9851135193750193,0.6837095304255763 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317943414040798 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5373,0.48119119,1.2442707,0.80961841,0.17047917,0.16884716,0.04829102,0.48507773,0.81618743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.53730e+00 -1.33226e+00 -2.05725e-05] (Cartesian), [-9.99998171e-01 -5.00008591e-01 -2.98591389e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5373101277585075,0.4811856587094404,1.244259440743179,0.1903834186863067,0.8295178415237059,0.8311546650569324,0.9517059938477486,0.5149240943867781,0.18380958453961949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5373101277585075,0.4811856587094404,1.244259440743179,0.1903834186863067,0.8295178415237059,0.8311546650569324,0.9517059938477486,0.5149240943867781,0.18380958453961949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317751859213361 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5408,0.48126624,1.2444954,0.80966212,0.17049341,0.16886849,0.048239407,0.48504025,0.81607345 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.77041e+00 -8.78985e-06 -3.44774e+00] (Cartesian), [-5.00004512e-01 -3.29631964e-06 -4.99996076e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.540770003498831,0.4812624998861414,1.244508274689416,0.8096576126476931,0.8295105138767203,0.16886397429791722,0.9517645174144742,0.4850357432451595,0.18393046992563877 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.540770003498831,0.4812624998861414,1.244508274689416,0.8096576126476931,0.8295105138767203,0.16886397429791722,0.9517645174144742,0.4850357432451595,0.18393046992563877 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317555843183542 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5443,0.4813412,1.2447559,0.80970671,0.17050769,0.16888999,0.048187002,0.48500211,0.81595761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.77216e+00 -4.97220e-06 -3.45065e+00] (Cartesian), [-5.00004519e-01 -1.86316822e-06 -5.00000350e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.544269896331305,0.4813402262651469,1.2447617631305874,0.8097021932963779,0.8294919604525897,0.1688854761379477,0.9518126479424718,0.48499758779102997,0.18404204136101932 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.544269896331305,0.4813402262651469,1.2447617631305874,0.8097021932963779,0.8294919604525897,0.1688854761379477,0.9518126479424718,0.48499758779102997,0.18404204136101932 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317355623087268 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5478,0.48141606,1.245016,0.80975236,0.170522,0.16891169,0.048133815,0.48496319,0.81583986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.5478 -1.33539 -6.90708] (Cartesian), [-0.99999813 -0.49999238 -0.99999176] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.547810367481294,0.4814188875351626,1.2450203661123678,0.19024951152339775,0.8294862362224213,0.831090178126856,0.9518744221860418,0.5150386768554092,0.1841683772801357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.547810367481294,0.4814188875351626,1.2450203661123678,0.19024951152339775,0.8294862362224213,0.831090178126856,0.9518744221860418,0.5150386768554092,0.1841683772801357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317150886281194 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5514,0.48150016,1.2452895,0.80979906,0.17053634,0.16893357,0.048079813,0.48492351,0.81572014 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58358e-06 -1.33650e+00 -1.59573e-05] (Cartesian), [-6.45528118e-07 -5.00002356e-01 -2.30828272e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5513925734808955,0.4814985373590748,1.2452841760863622,0.19020029853406495,0.8294613560999768,0.8310657819611922,0.9519178788984735,0.5150758436329055,0.1842775542777506 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5513925734808955,0.4814985373590748,1.2452841760863622,0.19020029853406495,0.8294613560999768,0.8310657819611922,0.9519178788984735,0.5150758436329055,0.1842775542777506 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316941413000711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.555,0.48158416,1.2455626,0.80984685,0.17055069,0.16895565,0.048024966,0.48488303,0.81559837 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55499e+00 -1.33760e+00 -1.19791e-05] (Cartesian), [-9.99994996e-01 -5.00003579e-01 -1.73131616e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.555017795559068,0.48157916822944014,1.2455534022374484,0.19015815099145494,0.8294475759353421,0.831049358078936,0.9519733028578607,0.5151219763213646,0.1843998943154237 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.555017795559068,0.48157916822944014,1.2455534022374484,0.19015815099145494,0.8294475759353421,0.831049358078936,0.9519733028578607,0.5151219763213646,0.1843998943154237 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316727039489873 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5587,0.48165938,1.2458309,0.80989581,0.17056507,0.16897791,0.04796925,0.48484171,0.81547451 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15915e-06 -1.33870e+00 -1.26495e-05] (Cartesian), [-1.10802242e-06 -4.99999644e-01 -1.82659791e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.558687172085154,0.48166083532640025,1.245828237181131,0.19010308610189686,0.8294331075020573,0.8310209838521947,0.9520289229793244,0.5151571808155073,0.1845236660888283 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.558687172085154,0.48166083532640025,1.245828237181131,0.19010308610189686,0.8294331075020573,0.8310209838521947,0.9520289229793244,0.5151571808155073,0.1845236660888283 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043165074825646365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5624,0.48175248,1.2461168,0.80994596,0.17057945,0.16900037,0.047912634,0.48479953,0.81534846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.56240e+00 -1.21889e-05 -1.70040e-05] (Cartesian), [-9.99999621e-01 -4.54868896e-06 -2.45319862e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.562402108055095,0.4817435322177764,1.2461089148424078,0.3099463378516265,0.3294180979067436,0.6690007456129758,0.4520849128883033,0.9847999042800955,0.6846490885880279 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.562402108055095,0.4817435322177764,1.2461089148424078,0.3099463378516265,0.3294180979067436,0.6690007456129758,0.4520849128883033,0.9847999042800955,0.6846490885880279 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043162823412646375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5662,0.48181884,1.2463799,0.80999734,0.17059382,0.16902302,0.047855079,0.48475644,0.81522014 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78312 -2.68189 -3.46878] (Cartesian), [-0.50000685 -0.99998515 -0.49999403] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.566163693981977,0.481827336958133,1.2463957493867346,0.8099904862685379,0.8294121501559486,0.16901616492227056,0.9521508859426837,0.48474958190129214,0.18478582351114436 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.566163693981977,0.481827336958133,1.2463957493867346,0.8099904862685379,0.8294121501559486,0.16901616492227056,0.9521508859426837,0.48474958190129214,0.18478582351114436 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004315920508862419 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.57,0.48190305,1.2466786,0.81005009,0.17060818,0.16904587,0.047796572,0.48471239,0.8150895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78501 -2.68419 -3.47199] (Cartesian), [-0.50000419 -0.99998194 -0.4999968 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.569973341793145,0.48191226776403356,1.2466889884518382,0.810045900066183,0.8293950238513532,0.1690416791208602,0.9522066269083371,0.48470819880320426,0.18491370006144336 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.569973341793145,0.48191226776403356,1.2466889884518382,0.810045900066183,0.8293950238513532,0.1690416791208602,0.9522066269083371,0.48470819880320426,0.18491370006144336 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004314771079633332 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5738,0.4820051,1.2469949,0.81010413,0.17062255,0.1690689,0.04773701,0.48466744,0.81495643 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78689e+00 -5.43728e-06 -3.47525e+00] (Cartesian), [-4.99995252e-01 -2.02386807e-06 -4.99999537e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.573832929760253,0.4819983503471387,1.246988657514367,0.8101088745833374,0.8293779111864201,0.16907365112813255,0.9522634533117005,0.48467218560763325,0.18504403279501425 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.573832929760253,0.4819983503471387,1.246988657514367,0.8101088745833374,0.8293779111864201,0.16907365112813255,0.9522634533117005,0.48467218560763325,0.18504403279501425 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313600977052327 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5777,0.48209836,1.2473062,0.81015968,0.17063684,0.16909215,0.047676504,0.48462134,0.81482084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78883e+00 -1.24981e-05 -3.47855e+00] (Cartesian), [-4.99992502e-01 -4.64794803e-06 -5.00000485e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.577743649248084,0.4820856244718124,1.2472952658933447,0.8101671767808099,0.8293626788847108,0.16909964964703517,0.9523230108337906,0.4846288382002595,0.1851786697846305 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.577743649248084,0.4820856244718124,1.2472952658933447,0.8101671767808099,0.8293626788847108,0.16909964964703517,0.9523230108337906,0.4846288382002595,0.1851786697846305 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431240837807854 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5817,0.48218285,1.2476127,0.81021674,0.17065109,0.16911559,0.047614895,0.4845742,0.81468266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79085e+00 -1.12832e-05 -3.48190e+00] (Cartesian), [-4.99999387e-01 -4.19238655e-06 -5.00000802e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.581706843651458,0.48217417295464793,1.2476092025988037,0.8102173560101544,0.8293481080413729,0.16911620295311902,0.9523843022984826,0.4845748127712599,0.18531654233345707 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.581706843651458,0.48217417295464793,1.2476092025988037,0.8102173560101544,0.8293481080413729,0.16911620295311902,0.9523843022984826,0.4845748127712599,0.18531654233345707 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431119304230842 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5857,0.48226722,1.2479367,0.81027542,0.17066525,0.16913923,0.047552196,0.4845259,0.81454175 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79284e+00 -1.50054e-06 -3.48530e+00] (Cartesian), [-4.99996062e-01 -5.57035911e-07 -5.00000195e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58572399584428,0.4822640736661711,1.2479308471164618,0.81027935501286,0.8293345524078202,0.16914316646028582,0.952447609111498,0.4845298379420562,0.185458053642082 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.58572399584428,0.4822640736661711,1.2479308471164618,0.81027935501286,0.8293345524078202,0.16914316646028582,0.952447609111498,0.4845298379420562,0.185458053642082 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004309953909480091 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5898,0.48236073,1.2482558,0.81033577,0.17067933,0.16916307,0.047488349,0.48447641,0.81439803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79490e+00 -7.88450e-06 -3.48874e+00] (Cartesian), [-5.00000250e-01 -2.92422661e-06 -4.99996937e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589797202008697,0.48235532938451275,1.2482604463660594,0.810335515002728,0.8293237378080593,0.16916281566576963,0.9525147148109836,0.4844761577589476,0.1856050365099109 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.589797202008697,0.48235532938451275,1.2482604463660594,0.810335515002728,0.8293237378080593,0.16916281566576963,0.9525147148109836,0.4844761577589476,0.1856050365099109 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004308690041348747 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5939,0.4824541,1.2486101,0.81039788,0.17069329,0.1691871,0.04742331,0.48442567,0.81425137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79694e+00 -5.11982e-06 -3.49231e+00] (Cartesian), [-4.99995682e-01 -1.89708718e-06 -5.00003594e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593928307764168,0.4824479975826745,1.2485983749374225,0.8104021954037952,0.8293031154751922,0.16919142002809595,0.9525730962181187,0.48442998483405986,0.18574503666959918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593928307764168,0.4824479975826745,1.2485983749374225,0.8104021954037952,0.8293031154751922,0.16919142002809595,0.9525730962181187,0.48442998483405986,0.18574503666959918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004307398246008995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5981,0.48253872,1.2489416,0.81046181,0.17070735,0.1692113,0.047356891,0.48437384,0.81410173 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59809 -1.35064 -6.99168] (Cartesian), [-0.9999942 -0.49999109 -0.99999142] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.598122469260362,0.4825418058963903,1.248943732271645,0.189543989308381,0.829301228745094,0.8307944992627339,0.9526516859201071,0.5156319627601427,0.18590684245626643 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.598122469260362,0.4825418058963903,1.248943732271645,0.189543989308381,0.829301228745094,0.8307944992627339,0.9526516859201071,0.5156319627601427,0.18590684245626643 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004306080920441793 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6024,0.48263244,1.249286,0.81052776,0.17072112,0.16923571,0.047289273,0.48432048,0.81394888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11980e-05 -2.70390e+00 -6.99898e+00] (Cartesian), [-1.99879460e-06 -9.99994011e-01 -9.99990879e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6023765421564375,0.4826373544396624,1.2492990759198883,0.3105257608431531,0.3292880002102867,0.6692337141051943,0.4527198480076815,0.9843184816965376,0.6860602420959645 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6023765421564375,0.4826373544396624,1.2492990759198883,0.3105257608431531,0.3292880002102867,0.6692337141051943,0.4527198480076815,0.9843184816965376,0.6860602420959645 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004304735486292711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6067,0.48272602,1.2496656,0.8105958,0.17073473,0.16926031,0.047220304,0.48426568,0.81379271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80335 -2.70649 -3.50326] (Cartesian), [-0.50000046 -0.9999797 -0.50000252] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.606694895312555,0.4827344802884953,1.2496639893788062,0.8105953420699374,0.8292627524545302,0.16925985932948673,0.9527771777199892,0.4842652238502714,0.18620476983616552 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.606694895312555,0.4827344802884953,1.2496639893788062,0.8105953420699374,0.8292627524545302,0.16925985932948673,0.9527771777199892,0.4842652238502714,0.18620476983616552 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004303360721840196 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6111,0.48282868,1.2500401,0.81066605,0.17074815,0.1692851,0.047149927,0.48420935,0.81363309 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.64630e-06 -1.35460e+00 -1.29414e-05] (Cartesian), [-1.71915215e-06 -4.99997059e-01 -1.84506325e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.611079844090776,0.4828332529288842,1.2500389759004131,0.18933223309525604,0.8292500089492618,0.8307131785289226,0.9528482277452481,0.5157889265898379,0.1863650664348866 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.611079844090776,0.4828332529288842,1.2500389759004131,0.18933223309525604,0.8292500089492618,0.8307131785289226,0.9528482277452481,0.5157889265898379,0.1863650664348866 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004302839365004021 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6168,0.4828016,1.2495905,0.81074679,0.17077908,0.16923329,0.047117404,0.48419113,0.81363407 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.61679e+00 -1.35590e+00 -1.31453e-05] (Cartesian), [-9.99995744e-01 -5.00000276e-01 -1.87290518e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.616813902849291,0.48280013345961376,1.2495817592083303,0.1892574633945996,0.8292190429598394,0.8307709662761171,0.9528807231052601,0.5158131298653705,0.18636405212447915 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.616813902849291,0.48280013345961376,1.2495817592083303,0.1892574633945996,0.8292190429598394,0.8307709662761171,0.9528807231052601,0.5158131298653705,0.18636405212447915 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004302344808927094 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6227,0.48275739,1.2490796,0.81083037,0.1708108,0.16917707,0.04708631,0.4841746,0.81364246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81136 -1.3572 -3.5116 ] (Cartesian), [-0.50000358 -0.49999698 -0.50000083] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.62267969462375,0.48276205287069557,1.2490820591178529,0.6891660469127681,0.32918836920578043,0.33081934276329905,0.4529128594938032,0.01582181462475285,0.686356711781209 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.62267969462375,0.48276205287069557,1.2490820591178529,0.6891660469127681,0.32918836920578043,0.33081934276329905,0.4529128594938032,0.01582181462475285,0.686356711781209 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301865516339936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6279,0.48280886,1.2487606,0.81092029,0.17083078,0.16912342,0.047062248,0.48415596,0.81364159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.46673e-06 -1.35860e+00 -4.21028e-06] (Cartesian), [-1.68211291e-06 -5.00000481e-01 -5.99081693e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.627880233201542,0.48281009465106267,1.2487631777868258,0.1890780302291324,0.8291686200331263,0.8308748953230412,0.9529371530285939,0.5158423627311184,0.18635781037761845 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.627880233201542,0.48281009465106267,1.2487631777868258,0.1890780302291324,0.8291686200331263,0.8308748953230412,0.9529371530285939,0.5158423627311184,0.18635781037761845 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301372226365973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6331,0.48286024,1.2484422,0.81101182,0.17085152,0.16906898,0.04703776,0.48413768,0.81364094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81653 -2.72 -3.51629] (Cartesian), [-0.49999275 -0.99999488 -0.49999639] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.633141725392652,0.48285913257127083,1.2484384669517081,0.8110190706099616,0.8291520903794964,0.16907623118033266,0.9529658527701608,0.4841449389722343,0.18636266954075875 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.633141725392652,0.48285913257127083,1.2484384669517081,0.8110190706099616,0.8291520903794964,0.16907623118033266,0.9529658527701608,0.4841449389722343,0.18636266954075875 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043008640218792915 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6385,0.48291212,1.2480979,0.81110488,0.17087313,0.1690137,0.047012836,0.48411982,0.81364046 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81927e+00 -8.22866e-06 -3.51869e+00] (Cartesian), [-5.00006576e-01 -3.02205718e-06 -4.99997475e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.638465847754662,0.4829092074867112,1.2481082140093018,0.8110983079161227,0.82912939483145,0.16900712633007142,0.9529896889738751,0.48411324748209017,0.1863620633668024 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.638465847754662,0.4829092074867112,1.2481082140093018,0.8110983079161227,0.82912939483145,0.16900712633007142,0.9529896889738751,0.48411324748209017,0.1863620633668024 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004300340171133812 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6439,0.48296391,1.2477542,0.81119989,0.17089551,0.16895767,0.046987462,0.48410221,0.81364022 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82197e+00 -1.12139e-05 -3.52108e+00] (Cartesian), [-5.00007306e-01 -4.11405257e-06 -4.99994037e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.643857527822031,0.4829595967801106,1.2477713947004045,0.8111925830689151,0.8291104522535839,0.16895036618803694,0.9530185004407699,0.48409490101017494,0.18636574377369075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.643857527822031,0.4829595967801106,1.2477713947004045,0.8111925830689151,0.8291104522535839,0.16895036618803694,0.9530185004407699,0.48409490101017494,0.18636574377369075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004299800212294936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6493,0.48301559,1.2474289,0.81129661,0.17091877,0.16890075,0.04696166,0.48408502,0.81364013 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82464e+00 -4.27821e-06 -3.52354e+00] (Cartesian), [-4.99996930e-01 -1.56786634e-06 -4.99997179e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.649314690036466,0.4830113048131208,1.2474291396402992,0.8112996821556759,0.8290840499835754,0.1689038181750746,0.9530411615922985,0.48408808823168537,0.18636268873870288 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.649314690036466,0.4830113048131208,1.2474291396402992,0.8112996821556759,0.8290840499835754,0.1689038181750746,0.9530411615922985,0.48408808823168537,0.18636268873870288 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004299242590228903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6548,0.48305864,1.2470821,0.8113952,0.17094297,0.16884299,0.046935334,0.48406823,0.81364019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82738 -2.73159 -3.52598] (Cartesian), [-0.4999926 -0.99997826 -0.49999407] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6548436660455,0.48306364133839896,1.2470802111874701,0.8114025971415617,0.8290629601232804,0.16885038381586925,0.953070595556309,0.48407562326330034,0.18636574160302644 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6548436660455,0.48306364133839896,1.2470802111874701,0.8114025971415617,0.8290629601232804,0.16885038381586925,0.953070595556309,0.48407562326330034,0.18636574160302644 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004298665261481251 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6605,0.48311987,1.2467097,0.81149557,0.17096831,0.16878442,0.046908306,0.48405191,0.81364035 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83027e+00 -1.16125e-05 -3.52849e+00] (Cartesian), [-5.00007600e-01 -4.24642452e-06 -4.99997488e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6604539655005,0.48311559301217927,1.2467225246991434,0.8114879721850141,0.8290342054694799,0.16877681903996566,0.9530942063350174,0.484044312423505,0.18636216647779524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6604539655005,0.48311559301217927,1.2467225246991434,0.8114879721850141,0.8290342054694799,0.16877681903996566,0.9530942063350174,0.484044312423505,0.18636216647779524 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042980690547611165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6661,0.48317185,1.2463599,0.81159811,0.17099453,0.16872493,0.046880823,0.48403597,0.81364063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.66608 -1.36885 -7.06198] (Cartesian), [-0.99998994 -0.49999983 -0.99999131] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.666137021584782,0.4831688505883047,1.2463590929510084,0.18841195263406307,0.8290141601761079,0.831285129777898,0.9531278714477689,0.5159740913707853,0.18636806573085507 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.666137021584782,0.4831688505883047,1.2463590929510084,0.18841195263406307,0.8290141601761079,0.831285129777898,0.9531278714477689,0.5159740913707853,0.18636806573085507 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004297451517069046 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6719,0.48322432,1.2459846,0.81170271,0.1710219,0.16866458,0.046852663,0.48402051,0.81364098 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.67190e+00 -2.52537e-06 -7.06709e+00] (Cartesian), [-9.99999263e-01 -9.21402251e-07 -9.99995599e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6719041785278925,0.48322218303902426,1.2459873936103376,0.3117034474322038,0.32898250624579495,0.6686653120060799,0.4531517385296051,0.9840212428995914,0.6863634170473105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6719041785278925,0.48322218303902426,1.2459873936103376,0.3117034474322038,0.32898250624579495,0.6686653120060799,0.4531517385296051,0.9840212428995914,0.6863634170473105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004296811088164654 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6778,0.48326817,1.2456057,0.81180944,0.17105048,0.16860334,0.046823752,0.48400555,0.81364138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83892 -2.74389 -3.53617] (Cartesian), [-0.50000698 -0.99998853 -0.5000059 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6777607691406,0.48327528992852953,1.2456066433287318,0.8118024595273581,0.8289436187718426,0.16859636000952682,0.9531703466244619,0.4839985719242841,0.18635271740486337 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6777607691406,0.48327528992852953,1.2456066433287318,0.8118024595273581,0.8289436187718426,0.16859636000952682,0.9531703466244619,0.4839985719242841,0.18635271740486337 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004296146132525835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6837,0.48332952,1.24521,0.81191835,0.17108039,0.16854121,0.04679401,0.48399114,0.81364179 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.68369 -1.37355 -7.07738] (Cartesian), [-0.99999603 -0.50000063 -0.99999015] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.683712566332377,0.4833278391675705,1.2452159790384292,0.1880856166075191,0.8289294616808411,0.831462757958557,0.9532158388016616,0.5160128294980748,0.1863680596448538 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.683712566332377,0.4833278391675705,1.2452159790384292,0.1880856166075191,0.8289294616808411,0.831462757958557,0.9532158388016616,0.5160128294980748,0.1863680596448538 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004295453014154774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6898,0.48337376,1.2448065,0.81202912,0.17111211,0.16847826,0.046763028,0.48397749,0.81364218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84491 -2.7503 -3.54135] (Cartesian), [-0.50000347 -0.99999606 -0.50000016] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.689780531037866,0.4833773161919592,1.2448103620037767,0.8120256479272365,0.8288877310702858,0.16847478905946733,0.9532368137889928,0.48397401669244644,0.18635766248085983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.689780531037866,0.4833773161919592,1.2448103620037767,0.8120256479272365,0.8288877310702858,0.16847478905946733,0.9532368137889928,0.48397401669244644,0.18635766248085983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294733322467942 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6959,0.48343545,1.2444039,0.81214261,0.17114502,0.16841435,0.046731316,0.48396432,0.81364251 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84793e+00 -6.21479e-06 -3.54400e+00] (Cartesian), [-4.99992645e-01 -2.25698945e-06 -4.99999118e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6959437864539355,0.4834273693208188,1.2443964975420974,0.8121499620384811,0.828855856767452,0.16842170669997047,0.9532695654008181,0.4839716701304577,0.18635836872498523 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6959437864539355,0.4834273693208188,1.2443964975420974,0.8121499620384811,0.828855856767452,0.16842170669997047,0.9532695654008181,0.4839716701304577,0.18635836872498523 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004293982388256784 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7022,0.48348006,1.243976,0.81225828,0.17117983,0.16834956,0.046698306,0.48395193,0.81364277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85109e+00 -4.24846e-06 -3.54670e+00] (Cartesian), [-4.99995509e-01 -1.54103747e-06 -5.00000779e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.702231212070353,0.4834744333886479,1.243967261916446,0.8122627680541652,0.8288193902577656,0.16835405488714517,0.9533009147018452,0.4839564167629271,0.1863564503010351 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.702231212070353,0.4834744333886479,1.243967261916446,0.8122627680541652,0.8288193902577656,0.16835405488714517,0.9533009147018452,0.4839564167629271,0.1863564503010351 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004293198746924049 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7086,0.4835161,1.2435273,0.81237641,0.17121649,0.16828386,0.046664024,0.4839403,0.81364292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85428 -2.76019 -3.54939] (Cartesian), [-0.49999258 -0.99998266 -0.49999635] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.708644659204131,0.48351894648116006,1.243523157474318,0.8123838261358396,0.8287871575553654,0.16829127825572465,0.9533396264286904,0.4839477150128766,0.1863607344037983 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.708644659204131,0.48351894648116006,1.243523157474318,0.8123838261358396,0.8287871575553654,0.16829127825572465,0.9533396264286904,0.4839477150128766,0.1863607344037983 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00429237966532085 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7152,0.48355263,1.2430536,0.81249709,0.17125527,0.16821727,0.046628278,0.48392946,0.81364295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.08692e-06 -1.38179e+00 -7.10428e+00] (Cartesian), [-3.65152852e-07 -4.99989166e-01 -9.99991157e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.715195672222438,0.4835599756339892,1.2430620461742534,0.18750254600262206,0.8287535760794611,0.8317823693344399,0.9533805652606102,0.5160701742198341,0.18636589533335512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.715195672222438,0.4835599756339892,1.2430620461742534,0.18750254600262206,0.8287535760794611,0.8317823693344399,0.9533805652606102,0.5160701742198341,0.18636589533335512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042915223400169615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7219,0.48359811,1.2425768,0.81262018,0.17129629,0.16814971,0.046590915,0.48391971,0.81364278 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21417e-06 -1.38355e+00 -7.10989e+00] (Cartesian), [-2.12197093e-07 -5.00001829e-01 -9.99995275e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.721897422408659,0.48359655431958126,1.2425814500451176,0.18737960594745307,0.8287084385430878,0.8318500798325275,0.9534138105398609,0.5160800800572867,0.18636194254432015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.721897422408659,0.48359655431958126,1.2425814500451176,0.18737960594745307,0.8287084385430878,0.8318500798325275,0.9534138105398609,0.5160800800572867,0.18636194254432015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00429062360484834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7288,0.48362659,1.2420751,0.8127459,0.17133991,0.16808124,0.046551688,0.48391095,0.81364248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86442e+00 -2.99378e-06 -3.55781e+00] (Cartesian), [-5.00006677e-01 -1.08055762e-06 -5.00003108e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.728763500464964,0.48362758096949676,1.242078813294577,0.8127392189455185,0.8286569803567079,0.16807456377012508,0.9534452041431716,0.483904276203055,0.1863544134407169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.728763500464964,0.48362758096949676,1.242078813294577,0.8127392189455185,0.8286569803567079,0.16807456377012508,0.9534452041431716,0.483904276203055,0.1863544134407169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004289680886458999 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7358,0.48364657,1.2415531,0.81287436,0.17138625,0.16801179,0.046510524,0.48390336,0.81364202 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.8679 -2.77409 -3.56065] (Cartesian), [-0.49999971 -0.99998288 -0.49999983] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.735803285620184,0.4836528285325411,1.2415527576647563,0.8128746475426047,0.8286139196701963,0.16801207835204046,0.9534896438496465,0.48390364518621487,0.18635815139017353 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.735803285620184,0.4836528285325411,1.2415527576647563,0.8128746475426047,0.8286139196701963,0.16801207835204046,0.9534896438496465,0.48390364518621487,0.18635815139017353 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004288688025207251 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7431,0.48365865,1.2409848,0.81300505,0.17143623,0.16794146,0.046466629,0.48389723,0.81364151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87157 -1.38884 -3.56355] (Cartesian), [-0.5000069 -0.4999911 -0.50000022] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.743060765365074,0.48366708578660833,1.2409927672301913,0.6869880487399251,0.3285635471469346,0.33205164105357765,0.4535331513887555,0.01609587596179951,0.6863582732896192 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.743060765365074,0.48366708578660833,1.2409927672301913,0.6869880487399251,0.3285635471469346,0.33205164105357765,0.4535331513887555,0.01609587596179951,0.6863582732896192 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004287642139485211 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7505,0.48367968,1.2404139,0.81313831,0.17148989,0.16787018,0.04642009,0.48389284,0.813641 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87523e+00 -7.28805e-06 -3.56652e+00] (Cartesian), [-4.99992955e-01 -2.62030862e-06 -5.00005504e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.750541028978307,0.483671159570332,1.2403983295870267,0.8131453524306997,0.8285046113622776,0.16787722777394465,0.9535744068531891,0.48389988706483744,0.1863534951201522 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.750541028978307,0.483671159570332,1.2403983295870267,0.8131453524306997,0.8285046113622776,0.16787722777394465,0.9535744068531891,0.48389988706483744,0.1863534951201522 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075272430159931 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7583,0.48366705,1.2397583,0.81327418,0.17154775,0.16779769,0.046370498,0.48389002,0.81364079 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87916e+00 -9.68289e-06 -3.56945e+00] (Cartesian), [-5.00004218e-01 -3.47672426e-06 -5.00000209e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.758271420553062,0.48366272428881363,1.2397638968185638,0.8132699651291078,0.8284520410608973,0.16779347077755835,0.9536292925537309,0.483885806555592,0.18635899764721464 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.758271420553062,0.48366272428881363,1.2397638968185638,0.8132699651291078,0.8284520410608973,0.16779347077755835,0.9536292925537309,0.483885806555592,0.18635899764721464 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075132661199684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7663,0.48363769,1.2390788,0.81341205,0.17161099,0.16772415,0.046317024,0.48388968,0.81364128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.76630e+00 -1.39440e+00 -5.84834e-06] (Cartesian), [-9.99998270e-01 -5.00001333e-01 -8.18535123e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.766309977390898,0.4836355615594418,1.2390741839254813,0.18658968132176645,0.8283881929161052,0.8322775830366496,0.9536821573349585,0.5161120473809508,0.18635790116316509 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.766309977390898,0.4836355615594418,1.2390741839254813,0.18658968132176645,0.8283881929161052,0.8322775830366496,0.9536821573349585,0.5161120473809508,0.18635790116316509 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075019437893771 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7747,0.48359222,1.2383154,0.81355159,0.17168062,0.16764919,0.046258986,0.48389196,0.81364321 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88735e+00 -9.52548e-06 -3.57544e+00] (Cartesian), [-4.99999407e-01 -3.41101840e-06 -4.99997425e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.774706843639847,0.48358504882519127,1.2383168566422598,0.8135521830384593,0.8283219514267561,0.16764977899010436,0.9537435887074768,0.48389255436077505,0.1863593630749698 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.774706843639847,0.48358504882519127,1.2383168566422598,0.8135521830384593,0.8283219514267561,0.16764977899010436,0.9537435887074768,0.48389255436077505,0.1863593630749698 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005074940793006879 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7835,0.48351344,1.237486,0.81369201,0.17175838,0.16757262,0.04619546,0.48389809,0.81364792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89173e+00 -9.67217e-06 -3.57852e+00] (Cartesian), [-4.99992612e-01 -3.45884133e-06 -5.00006014e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.78354545251645,0.48350295066080584,1.2374682569410111,0.8136993977854818,0.8282356028285658,0.16758000840386456,0.9537985255365924,0.48390547662557926,0.18634606899570128 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.78354545251645,0.48350295066080584,1.2374682569410111,0.8136993977854818,0.8282356028285658,0.16758000840386456,0.9537985255365924,0.48390547662557926,0.18634606899570128 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005074903519819713 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.793,0.48337649,1.2364751,0.81383183,0.17184702,0.16749381,0.046124868,0.4839093,0.81365787 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89652e+00 -6.36042e-06 -3.58143e+00] (Cartesian), [-5.00007125e-01 -2.27143696e-06 -4.99994534e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.792957447140731,0.48337564886985845,1.2364907517246948,0.8138247006375254,0.8281584476562973,0.16748668141806955,0.9538805982033391,0.48390217303978744,0.18634759171440218 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.792957447140731,0.48337564886985845,1.2364907517246948,0.8138247006375254,0.8281584476562973,0.16748668141806955,0.9538805982033391,0.48390217303978744,0.18634759171440218 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005074917443545194 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8032,0.48318169,1.2353184,0.81396845,0.17195104,0.16741153,0.046044772,0.48392781,0.81367797 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60079e-05 -1.40201e+00 -1.93243e-05] (Cartesian), [-2.75847674e-06 -5.00008653e-01 -2.69562935e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.803166574390144,0.4831795606865741,1.2353173990888948,0.186028786559004,0.828046267973342,0.8325857096223952,0.9539525323685529,0.5160694327586803,0.1863193306905413 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.803166574390144,0.4831795606865741,1.2353173990888948,0.186028786559004,0.828046267973342,0.8325857096223952,0.9539525323685529,0.5160694327586803,0.1863193306905413 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075005099777629 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8146,0.4828707,1.2338252,0.81409545,0.17208013,0.16732367,0.045950121,0.48395854,0.8137179 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.81459e+00 -1.40385e+00 -1.98102e-05] (Cartesian), [-9.99995357e-01 -5.00002365e-01 -2.76132991e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.814616996078511,0.4828670095089183,1.233813305280256,0.18590919225555647,0.8279171093233941,0.8326809729199591,0.9540471180654708,0.516046097928901,0.18627934135341295 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.814616996078511,0.4828670095089183,1.233813305280256,0.18590919225555647,0.8279171093233941,0.8326809729199591,0.9540471180654708,0.516046097928901,0.18627934135341295 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075217802711801 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8283,0.48233619,1.2316799,0.81419694,0.17225702,0.16722566,0.045828733,0.48401229,0.81379985 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.91413e+00 -1.10684e-05 -3.58931e+00] (Cartesian), [-4.99993569e-01 -3.93731298e-06 -5.00003219e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8283349596053675,0.4823257005958087,1.2316680205663815,0.8142033728236262,0.8277397619438811,0.16723209446492948,0.9541680476387624,0.4840187240426075,0.18619692992763515 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8283349596053675,0.4823257005958087,1.2316680205663815,0.8142033728236262,0.8277397619438811,0.16723209446492948,0.9541680476387624,0.4840187240426075,0.18619692992763515 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005075753201358817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.8473,0.48123065,1.2280027,0.81421985,0.17255158,0.16711071,0.045638911,0.48412026,0.81397741 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.92363e+00 -1.11370e-05 -3.59023e+00] (Cartesian), [-4.99992390e-01 -3.95791478e-06 -4.99993757e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.847348991498376,0.48121899956924513,1.2280008718107511,0.8142274611153049,0.8274546652565937,0.16711831582123748,0.9543673321713939,0.4841278715979307,0.186028836455427 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.847348991498376,0.48121899956924513,1.2280008718107511,0.8142274611153049,0.8274546652565937,0.16711831582123748,0.9543673321713939,0.4841278715979307,0.186028836455427 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005091658286319595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.0094,0.46410623,1.1867574,0.81155809,0.1755523,0.16788489,0.04263749,0.48570725,0.8146835 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.48334e-06 -1.39450e+00 -7.13169e+00] (Cartesian), [-4.13242941e-07 -5.00002307e-01 -9.99996096e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.009394846064175,0.4641044900470097,1.186761400035794,0.18844149830487855,0.8244516018106709,0.8321147001635918,0.9573664139736566,0.5142923379841537,0.18532040442246434 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.009394846064175,0.4641044900470097,1.186761400035794,0.18844149830487855,0.8244516018106709,0.8321147001635918,0.9573664139736566,0.5142923379841537,0.18532040442246434 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005115034371170412 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.17,0.44910859,1.1538574,0.81134307,0.17956741,0.16718253,0.040779277,0.48592489,0.81611591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.08499e+00 -4.31687e-06 -3.55964e+00] (Cartesian), [-4.99997383e-01 -1.55788412e-06 -4.99997580e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.1700122989518915,0.4491048961568723,1.1538574185127362,0.8113456902186724,0.8204350066778823,0.16718515199854544,0.9592231436563321,0.4859275069349931,0.18388650694849273 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.1700122989518915,0.4491048961568723,1.1538574185127362,0.8113456902186724,0.8204350066778823,0.16718515199854544,0.9592231436563321,0.4859275069349931,0.18388650694849273 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051163736466738365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.19,0.44854604,1.1510016,0.81219671,0.17958685,0.16692124,0.040787924,0.4858479,0.81631724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.09498 -2.77649 -3.56234] (Cartesian), [-0.49999392 -0.99998304 -0.49999719] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.1900352098896985,0.4485494810072268,1.1509983099022467,0.812202784520659,0.8204159650085543,0.16692731055958432,0.9592148872813084,0.4858539721259034,0.18368556686167503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.1900352098896985,0.4485494810072268,1.1509983099022467,0.812202784520659,0.8204159650085543,0.16692731055958432,0.9592148872813084,0.4858539721259034,0.18368556686167503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005117688676306462 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.2101,0.44809262,1.148178,0.81306823,0.1795954,0.16665756,0.040789199,0.48579835,0.81651274 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.10505e+00 -1.12316e-05 -3.56514e+00] (Cartesian), [-4.99999860e-01 -4.03628901e-06 -4.99997580e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.210101738506233,0.44808526015933925,1.1481799829804222,0.8130683679888191,0.820407023490322,0.16665769861138946,0.9592132211568036,0.4857984890506035,0.1834896771684682 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.210101738506233,0.44808526015933925,1.1481799829804222,0.8130683679888191,0.820407023490322,0.16665769861138946,0.9592132211568036,0.4857984890506035,0.1834896771684682 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005119006351617226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.2304,0.44770801,1.1453679,0.8139654,0.17959282,0.16638948,0.040781996,0.48577859,0.8167042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11521e+00 -2.76623e-06 -3.56805e+00] (Cartesian), [-5.00002966e-01 -9.91697493e-07 -4.99999879e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.230383042423629,0.44770745258757594,1.1453712685155937,0.8139624304743329,0.8204073048926566,0.16638651418234063,0.9592181253957546,0.48577562141566344,0.18329591734574335 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.230383042423629,0.44770745258757594,1.1453712685155937,0.8139624304743329,0.8204073048926566,0.16638651418234063,0.9592181253957546,0.48577562141566344,0.18329591734574335 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005120361147538055 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.2511,0.44740926,1.1425349,0.81489805,0.17957852,0.16611463,0.040764782,0.48579202,0.81689354 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12555 -2.7968 -3.57105] (Cartesian), [-0.50000087 -0.99999604 -0.5000007 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.251089110547794,0.44741180692596494,1.1425352947074474,0.8148971800285645,0.820420774816065,0.1661137613654391,0.959234513382885,0.48579115148933094,0.183105757980766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.251089110547794,0.44741180692596494,1.1425352947074474,0.8148971800285645,0.820420774816065,0.1661137613654391,0.959234513382885,0.48579115148933094,0.183105757980766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005121799448956196 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.2725,0.44719012,1.1396253,0.81587926,0.17955152,0.16583008,0.040735283,0.48584368,0.8170828 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13625 -1.40249 -3.57415] (Cartesian), [-0.50000074 -0.49999222 -0.50000049] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.272490654105245,0.4471945526704396,1.1396259224543215,0.684119995645871,0.32044799045591477,0.33416917131674406,0.4592642241877767,0.014155578877600217,0.6829167033220576 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.272490654105245,0.4471945526704396,1.1396259224543215,0.684119995645871,0.32044799045591477,0.33416917131674406,0.4592642241877767,0.014155578877600217,0.6829167033220576 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005123384198748449 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.2949,0.44706032,1.1365868,0.81692693,0.1795101,0.16553207,0.040690068,0.48594114,0.81727435 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14743e+00 -6.07368e-06 -3.57734e+00] (Cartesian), [-4.99993062e-01 -2.15824476e-06 -4.99996235e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.294947353615163,0.44705309759509654,1.136583592199647,0.8169338658284588,0.8204936675555301,0.16553901313471497,0.9593136972976901,0.4859480769492108,0.18272941392713205 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.294947353615163,0.44705309759509654,1.136583592199647,0.8169338658284588,0.8204936675555301,0.16553901313471497,0.9593136972976901,0.4859480769492108,0.18272941392713205 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005125212509957821 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.319,0.44698528,1.1333122,0.81806692,0.17945132,0.16521512,0.040623926,0.48609641,0.81747104 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36436e-05 -1.41225e+00 -7.16138e+00] (Cartesian), [-2.15914876e-06 -5.00000942e-01 -9.99990821e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.318971739248902,0.44698643916911074,1.1333245391922604,0.18193091647100768,0.820557861100172,0.834782723379802,0.9593852530384437,0.5139014326057605,0.1825381424065755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.318971739248902,0.44698643916911074,1.1333245391922604,0.18193091647100768,0.820557861100172,0.834782723379802,0.9593852530384437,0.5139014326057605,0.1825381424065755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005126463528682151 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3421,0.44706012,1.1304458,0.81914017,0.1793713,0.1648813,0.040557192,0.48622763,0.81767982 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17107 -1.41765 -3.58472] (Cartesian), [-0.50000668 -0.50000255 -0.50000605] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.342055279755751,0.44706099255474946,1.1304463534696336,0.680853154082179,0.32062265490195885,0.33511202428415876,0.4594367590715045,0.013765693183819483,0.6823141320743744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.342055279755751,0.44706099255474946,1.1304463534696336,0.680853154082179,0.32062265490195885,0.33511202428415876,0.4594367590715045,0.013765693183819483,0.6823141320743744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051223822202971355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.348,0.44754253,1.1314745,0.81915629,0.17928049,0.16458093,0.040643577,0.48581482,0.81791864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.174 -2.84099 -3.59131] (Cartesian), [-0.49999929 -0.99998533 -0.50000367] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.348009040519837,0.4475468881107299,1.1314677061275558,0.8191570045423775,0.820715840820144,0.1645816390293895,0.9593527493858776,0.48581553087915363,0.18207768310322114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.348009040519837,0.4475468881107299,1.1314677061275558,0.8191570045423775,0.820715840820144,0.1645816390293895,0.9593527493858776,0.48581553087915363,0.18207768310322114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005117870653992832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3543,0.44804306,1.1325244,0.81916883,0.17917686,0.16426414,0.040739233,0.48537804,0.81817426 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17716 -2.84699 -3.59821] (Cartesian), [-0.50000299 -0.99998023 -0.50000384] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3542819423823715,0.44805161523714915,1.1325220995416927,0.8191658394853427,0.8208192973591406,0.16426114930255165,0.9592569261857471,0.4853750476244403,0.18182190292078926 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3542819423823715,0.44805161523714915,1.1325220995416927,0.8191658394853427,0.8208192973591406,0.16426114930255165,0.9592569261857471,0.4853750476244403,0.18182190292078926 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005110209789731666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3609,0.44858432,1.1336132,0.81917715,0.17905749,0.16392867,0.040845288,0.48491356,0.81844924 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18044 -1.42671 -3.60539] (Cartesian), [-0.49999678 -0.5000081 -0.49999651] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.360920938433598,0.44857872153926287,1.1336142055034475,0.6808260659335843,0.3209460040648091,0.3360745521107704,0.459158202036704,0.015089662520274105,0.6815542467087989 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.360920938433598,0.44857872153926287,1.1336142055034475,0.6808260659335843,0.3209460040648091,0.3360745521107704,0.459158202036704,0.015089662520274105,0.6815542467087989 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005102154971489387 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.368,0.44913631,1.1347519,0.81918041,0.17891955,0.16357114,0.040963684,0.48441652,0.8187471 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18400e+00 -1.00699e-05 -3.61306e+00] (Cartesian), [-4.99999922e-01 -3.52087051e-06 -5.00003156e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3680009996095155,0.44912991418494647,1.1347476855260032,0.8191804898527348,0.8210772925161685,0.16357121793759255,0.9590331602536357,0.48441659561955563,0.1812497484963118 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3680009996095155,0.44912991418494647,1.1347476855260032,0.8191804898527348,0.8210772925161685,0.16357121793759255,0.9590331602536357,0.48441659561955563,0.1812497484963118 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005093634159524059 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3756,0.44971454,1.1359245,0.81917751,0.17875851,0.16318745,0.041096552,0.48388057,0.81907232 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.37559 -1.43361 -7.24218] (Cartesian), [-0.99999669 -0.50000833 -0.99999174] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.375611099566851,0.4497093981161015,1.135928734550112,0.18082579894839146,0.8212497531761955,0.8368158590478987,0.95891171183374,0.5161227403862347,0.18093593973684818 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.375611099566851,0.4497093981161015,1.135928734550112,0.18082579894839146,0.8212497531761955,0.8368158590478987,0.95891171183374,0.5161227403862347,0.18093593973684818 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005084548629896196 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3839,0.45032034,1.1371575,0.81916694,0.17856823,0.1627719,0.041246823,0.48329703,0.81943113 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16032e-05 -1.43740e+00 -7.25949e+00] (Cartesian), [-1.81757916e-06 -4.99999761e-01 -9.99995751e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.383876010627842,0.4503222442799912,1.13716507552385,0.18083123837497794,0.8214360207318088,0.8372262796742427,0.9587574264627956,0.5167011559377515,0.1805731218996982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.383876010627842,0.4503222442799912,1.13716507552385,0.18083123837497794,0.8214360207318088,0.8372262796742427,0.9587574264627956,0.5167011559377515,0.1805731218996982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050742181562949415 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.3946,0.45084915,1.1383042,0.81917017,0.17832285,0.16227373,0.04142842,0.48257883,0.81987423 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19728e+00 -3.73472e-06 -3.63949e+00] (Cartesian), [-4.99993474e-01 -1.29543510e-06 -4.99997320e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.39464346616405,0.4508437492994164,1.1382994310542112,0.8191766990170415,0.8216798302268145,0.16228025324489903,0.958574260708728,0.48258535786120205,0.18012844860648558 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.39464346616405,0.4508437492994164,1.1382994310542112,0.8191766990170415,0.8216798302268145,0.16228025324489903,0.958574260708728,0.48258535786120205,0.18012844860648558 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005062264879400203 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4086,0.451253,1.1393128,0.81918858,0.17799894,0.16166846,0.041650796,0.48168355,0.82042899 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20428 -2.89189 -3.6507 ] (Cartesian), [-0.4999938 -0.99998477 -0.49999981] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.408639480114132,0.45125553429889437,1.1393062071124715,0.8191947806170377,0.8220012434203081,0.16167466457666424,0.9583493910648562,0.48168974769407247,0.17957120071010513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.408639480114132,0.45125553429889437,1.1393062071124715,0.8191947806170377,0.8220012434203081,0.16167466457666424,0.9583493910648562,0.48168974769407247,0.17957120071010513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005048769538090843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4249,0.45169575,1.1403602,0.81919436,0.17758089,0.16097138,0.04191557,0.4806405,0.82108467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.21245e+00 -2.33268e-06 -3.66335e+00] (Cartesian), [-4.99999878e-01 -8.03792936e-07 -5.00000296e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.42490157074529,0.45169418729366045,1.1403592065021095,0.8191944860294298,0.8224188108623465,0.16097150096379398,0.9580841340954871,0.48064062608139224,0.17891503577337087 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.42490157074529,0.45169418729366045,1.1403592065021095,0.8191944860294298,0.8224188108623465,0.16097150096379398,0.9580841340954871,0.48064062608139224,0.17891503577337087 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00503284372229778 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4448,0.45216298,1.1414629,0.81917985,0.17700638,0.16012965,0.042243968,0.47936324,0.82190038 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.13109e-06 -1.45704e+00 -7.35649e+00] (Cartesian), [-4.85832466e-07 -4.99991779e-01 -9.99993820e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.444793661533742,0.45216775979603036,1.1414695102390124,0.1808196681684544,0.8229998036857267,0.8398698621591016,0.9577622118949174,0.5206362767779293,0.17810580438368406 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.444793661533742,0.45216775979603036,1.1414695102390124,0.1808196681684544,0.8229998036857267,0.8398698621591016,0.9577622118949174,0.5206362767779293,0.17810580438368406 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005012114598054633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.472,0.4526885,1.1426607,0.81912545,0.1761033,0.15900356,0.042688051,0.47762224,0.8230321 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.63446e-05 -1.46490e+00 -1.97955e-05] (Cartesian), [-2.52544572e-06 -4.99999919e-01 -2.67678530e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.47196645120454,0.4526909246828196,1.1426590915667227,0.1808720281709575,0.8238940269189019,0.8409939158748341,0.957309271808175,0.522375230198115,0.17696522064574016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.47196645120454,0.4526909246828196,1.1426590915667227,0.1808720281709575,0.8238940269189019,0.8409939158748341,0.957309271808175,0.522375230198115,0.17696522064574016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005001334272578954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4784,0.45393924,1.1432761,0.81868276,0.17562741,0.15851884,0.042642927,0.47740829,0.82332214 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23918e+00 -4.83987e-06 -3.70332e+00] (Cartesian), [-4.99993593e-01 -1.64577731e-06 -5.00006044e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.478443017865823,0.4539332374827089,1.14326088105426,0.81868917139558,0.8243665419954469,0.15852524890803954,0.9573510287664153,0.47741470092316796,0.17667181371940788 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.478443017865823,0.4539332374827089,1.14326088105426,0.81868917139558,0.8243665419954469,0.15852524890803954,0.9573510287664153,0.47741470092316796,0.17667181371940788 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049955911317076706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4784,0.45535935,1.1446499,0.81814166,0.1752312,0.15830467,0.042689584,0.47763871,0.82350879 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23919 -2.94999 -3.70776] (Cartesian), [-0.49999602 -0.99998035 -0.50000271] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.47843160950284,0.45536453240693975,1.1446412072655456,0.818145645571974,0.8247660887785946,0.1583086579415669,0.9573077035673525,0.47764269082464295,0.17648850150662287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.47843160950284,0.45536453240693975,1.1446412072655456,0.818145645571974,0.8247660887785946,0.1583086579415669,0.9573077035673525,0.47764269082464295,0.17648850150662287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004990398268426456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4813,0.45544875,1.1458349,0.81790713,0.1748924,0.15814628,0.04259645,0.47781459,0.82361523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.00455e-06 -1.47595e+00 -7.42648e+00] (Cartesian), [-9.26443998e-07 -5.00002863e-01 -9.99990834e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4812876037850335,0.45544701551267125,1.1458445485103683,0.18209194337624934,0.8251167697062316,0.8418527929129973,0.9574127153983738,0.5221844816060499,0.17639393184209307 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4812876037850335,0.45544701551267125,1.1458445485103683,0.18209194337624934,0.8251167697062316,0.8418527929129973,0.9574127153983738,0.5221844816060499,0.17639393184209307 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004985133275794391 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4842,0.45552266,1.1470652,0.81767071,0.17454319,0.15798761,0.04249796,0.47799189,0.8237237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24212 -1.47684 -3.71888] (Cartesian), [-0.5000059 -0.49999262 -0.49999474] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.484163495674195,0.4555288594075378,1.147077524976841,0.6823233880749446,0.3254620646688622,0.3420064875091642,0.45750729811695967,0.022002208450271565,0.6762815529310289 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.484163495674195,0.4555288594075378,1.147077524976841,0.6823233880749446,0.3254620646688622,0.3420064875091642,0.45750729811695967,0.022002208450271565,0.6762815529310289 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004979792125521691 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4871,0.45561191,1.1483406,0.81743235,0.17418288,0.15782869,0.042393819,0.47817057,0.82383442 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24357e+00 -7.51907e-06 -3.72471e+00] (Cartesian), [-5.00006086e-01 -2.54403385e-06 -5.00003582e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.487061041013728,0.4556100098915229,1.1483423066690794,0.8174262650658533,0.8258135354188352,0.15782260660899228,0.9576025989960493,0.47816448827535973,0.17616199598634918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.487061041013728,0.4556100098915229,1.1483423066690794,0.8174262650658533,0.8258135354188352,0.15782260660899228,0.9576025989960493,0.47816448827535973,0.17616199598634918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049743679577962515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.49,0.45568567,1.1496456,0.8171919,0.17381066,0.1576695,0.042283658,0.47835071,0.82394763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01925e-05 -1.47869e+00 -1.83293e-05] (Cartesian), [-1.57049814e-06 -4.99992733e-01 -2.45663034e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.489979044050455,0.45569068272567886,1.149642402906873,0.18280653356628784,0.8261868856522478,0.8423289266274301,0.9577138854852603,0.5216477219263997,0.17604990928477715 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.489979044050455,0.45569068272567886,1.149642402906873,0.18280653356628784,0.8261868856522478,0.8423289266274301,0.9577138854852603,0.5216477219263997,0.17604990928477715 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004968855888582472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4929,0.45577477,1.1509803,0.81694928,0.17342561,0.15751008,0.042167098,0.47853224,0.82406363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24644e+00 -4.17932e-06 -3.73659e+00] (Cartesian), [-4.99996974e-01 -1.41227439e-06 -4.99997042e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.492919301092595,0.45577084045291233,1.1509806092925101,0.8169523040288906,0.826577344854504,0.15751311109224475,0.9578358601959038,0.4785352679194683,0.17593933296044195 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.492919301092595,0.45577084045291233,1.1509806092925101,0.8169523040288906,0.826577344854504,0.15751311109224475,0.9578358601959038,0.4785352679194683,0.17593933296044195 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004963249636794965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4959,0.45585677,1.1523576,0.81670437,0.17302677,0.15735042,0.042043778,0.47871517,0.82418273 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24796 -1.48061 -3.7428 ] (Cartesian), [-0.50000275 -0.50001162 -0.50000015] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.495884215594585,0.4558503606240028,1.1523601059812731,0.683292878037105,0.32697308510056855,0.34264682366567634,0.45795607669751015,0.02128207496270962,0.6758171278394103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.495884215594585,0.4558503606240028,1.1523601059812731,0.683292878037105,0.32697308510056855,0.34264682366567634,0.45795607669751015,0.02128207496270962,0.6758171278394103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004957541486011209 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.4989,0.45592331,1.1537799,0.81645702,0.17261295,0.15719054,0.041913205,0.47889949,0.82430533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.24946 -2.96299 -3.74915] (Cartesian), [-0.50000352 -0.99998729 -0.49999968] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.498874236528926,0.45592937241163045,1.1537851718272563,0.816453502717807,0.8273873618862362,0.15718701648570432,0.958087109871411,0.47889596968238135,0.17569498045355192 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.498874236528926,0.45592937241163045,1.1537851718272563,0.816453502717807,0.8273873618862362,0.15718701648570432,0.958087109871411,0.47889596968238135,0.17569498045355192 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049517230795893645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5019,0.45600517,1.1552623,0.81620708,0.17218286,0.15703043,0.0417749,0.47908517,0.82443194 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.15360e-06 -1.48245e+00 -9.46624e-06] (Cartesian), [-6.38829508e-07 -4.99997718e-01 -1.26025362e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.501891273292507,0.4560078614010769,1.1552603186498347,0.1837922765334341,0.8278158781143401,0.8429689347409361,0.9582238394827312,0.5209141941879267,0.17556679861472624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.501891273292507,0.4560078614010769,1.1552603186498347,0.1837922765334341,0.8278158781143401,0.8429689347409361,0.9582238394827312,0.5209141941879267,0.17556679861472624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004945784154844447 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5049,0.45608695,1.1568049,0.81595429,0.17173495,0.15687007,0.041628282,0.47927227,0.82456305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.50488e+00 -1.48340e+00 -1.96300e-05] (Cartesian), [-9.99991221e-01 -4.99998362e-01 -2.60868902e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.504937110012861,0.45608584233997623,1.156790961820609,0.18405448895489251,0.8282624425606673,0.843138705593214,0.9583691098002034,0.5207365076612549,0.17543434517254308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.504937110012861,0.45608584233997623,1.156790961820609,0.18405448895489251,0.8282624425606673,0.843138705593214,0.9583691098002034,0.5207365076612549,0.17543434517254308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004939749879396293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.508,0.45616165,1.1583743,0.81569855,0.17127214,0.15670968,0.04147569,0.47946016,0.82469863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25399 -1.48435 -3.76935] (Cartesian), [-0.49999743 -0.49999678 -0.49999948] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5080134271889305,0.4561636469746592,1.15837311824213,0.6843040178377771,0.3287283819704201,0.34329288781255296,0.458524828285126,0.02054241048055805,0.6753018880806407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5080134271889305,0.4561636469746592,1.15837311824213,0.6843040178377771,0.3287283819704201,0.34329288781255296,0.458524828285126,0.02054241048055805,0.6753018880806407 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00493726884107213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.511,0.456274,1.1589925,0.81544996,0.17127109,0.15656938,0.041616546,0.47959478,0.82475769 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.2555 -1.48539 -3.7731 ] (Cartesian), [-0.49999947 -0.49999162 -0.50000075] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.511006958661818,0.45627808691751276,1.1589895031152744,0.6845505704416803,0.3287281593509386,0.3434311573052624,0.45838270698364303,0.020405757699468507,0.675241558945747 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.511006958661818,0.45627808691751276,1.1589895031152744,0.6845505704416803,0.3287281593509386,0.3434311573052624,0.45838270698364303,0.020405757699468507,0.675241558945747 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004934794262378674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.514,0.4564016,1.1596254,0.81519902,0.17127105,0.1564285,0.041762439,0.4797297,0.82481712 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25699e+00 -1.11368e-05 -3.77688e+00] (Cartesian), [-4.99996987e-01 -3.74603659e-06 -4.99994458e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.514019258900255,0.4563934119803931,1.159628707381882,0.8152020311269117,0.8287344938127206,0.15643151412981693,0.9582431035187273,0.47973271254758854,0.17518842636402354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.514019258900255,0.4563934119803931,1.159628707381882,0.8152020311269117,0.8287344938127206,0.15643151412981693,0.9582431035187273,0.47973271254758854,0.17518842636402354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004932328118513664 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5171,0.45650673,1.160286,0.81494564,0.17127207,0.15628705,0.041914039,0.47986479,0.82487703 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25857e+00 -7.43686e-07 -3.78085e+00] (Cartesian), [-5.00006830e-01 -2.49970334e-07 -5.00000467e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.517050972999045,0.45650970779060335,1.1602936625654643,0.8149388068621597,0.8287274676807923,0.15628021864388053,0.9580854946893211,0.4798579563084706,0.17512250467095836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.517050972999045,0.45650970779060335,1.1602936625654643,0.8149388068621597,0.8287274676807923,0.15628021864388053,0.9580854946893211,0.4798579563084706,0.17512250467095836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049298726414139515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5201,0.4566341,1.1609945,0.81468971,0.1712742,0.156145,0.042072147,0.47999989,0.82493763 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26005e+00 -1.11139e-05 -3.78492e+00] (Cartesian), [-4.99999749e-01 -3.73293453e-06 -5.00005330e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.520103277419472,0.456627052243448,1.160987638022242,0.8146899659107265,0.8287204671991879,0.15614524777418914,0.9579225224430377,0.48000014619632125,0.1750570422981883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.520103277419472,0.456627052243448,1.160987638022242,0.8146899659107265,0.8287204671991879,0.15614524777418914,0.9579225224430377,0.48000014619632125,0.1750570422981883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004927430775164703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5232,0.45673902,1.1617151,0.81443116,0.17127752,0.15600232,0.042237758,0.48013481,0.82499917 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26161 -1.48969 -3.78906] (Cartesian), [-0.50000327 -0.49999127 -0.50000322] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.523177399298532,0.4567455191450288,1.1617147157460417,0.6855655776696294,0.3287192607882743,0.3439944111602684,0.45775902049468065,0.019861921591360243,0.6749976064499743 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.523177399298532,0.4567455191450288,1.1617147157460417,0.6855655776696294,0.3287192607882743,0.3439944111602684,0.45775902049468065,0.019861921591360243,0.6749976064499743 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004925007408546092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5263,0.45685917,1.162481,0.81416991,0.17128204,0.15585906,0.042412145,0.48026922,0.82506199 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26316 -2.98159 -3.79336] (Cartesian), [-0.50000343 -0.99998744 -0.50000367] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.526275190292835,0.4568651116801877,1.1624799861098072,0.8141664735019516,0.8287142914810706,0.15585562215742055,0.9575841840501098,0.48026578816872556,0.17493434255183837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.526275190292835,0.4568651116801877,1.1624799861098072,0.8141664735019516,0.8287142914810706,0.15585562215742055,0.9575841840501098,0.48026578816872556,0.17493434255183837 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004922603551240156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5294,0.4569792,1.1632922,0.81390574,0.17128792,0.15571497,0.042596798,0.48040287,0.82512677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.07790e-07 -1.49189e+00 -8.29160e-06] (Cartesian), [-7.77697939e-08 -4.99989306e-01 -1.09163487e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.529398816872076,0.4569859951053721,1.1632893362396328,0.18609417757519275,0.8287109870614917,0.8442849571170945,0.957402110160035,0.519597047800116,0.17487213576632166 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.529398816872076,0.4569859951053721,1.1632893362396328,0.18609417757519275,0.8287109870614917,0.8442849571170945,0.957402110160035,0.519597047800116,0.17487213576632166 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004920228566645598 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5326,0.45710743,1.164146,0.81363857,0.17129498,0.15557006,0.042793895,0.4805352,0.82519427 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26632e+00 -4.55407e-06 -3.80246e+00] (Cartesian), [-5.00006576e-01 -1.52509889e-06 -5.00003078e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.53255409014115,0.45710785394792214,1.1641500509677296,0.8136319903113516,0.8287019389643775,0.15556348928490404,0.9572030266184068,0.48052862609791624,0.17480265396362782 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.53255409014115,0.45710785394792214,1.1641500509677296,0.8136319903113516,0.8287019389643775,0.15556348928490404,0.9572030266184068,0.48052862609791624,0.17480265396362782 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004917889049682934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5357,0.45722723,1.165078,0.81336824,0.17130331,0.15542413,0.043006271,0.48066547,0.82526594 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26783 -2.98829 -3.80729] (Cartesian), [-0.49999333 -0.9999823 -0.49999741] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.535747129214703,0.457230495926799,1.1650725371191437,0.8133749075007046,0.8286992796595105,0.15543079287694095,0.9569963217376394,0.4806721340501765,0.1747366513437001 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.535747129214703,0.457230495926799,1.1650725371191437,0.8133749075007046,0.8286992796595105,0.15543079287694095,0.9569963217376394,0.4806721340501765,0.1747366513437001 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049156013080035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.539,0.45734822,1.1660651,0.81309461,0.17131236,0.15527706,0.043238101,0.4807924,0.82534393 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26951 -2.99059 -3.81244] (Cartesian), [-0.50000259 -0.99998623 -0.49999755] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.538986067996086,0.4573539626475076,1.1660702972157373,0.813092013202817,0.8286900913132902,0.15527446709907222,0.956764353773127,0.48078980927905346,0.1746585261830842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.538986067996086,0.4573539626475076,1.1660702972157373,0.813092013202817,0.8286900913132902,0.15527446709907222,0.956764353773127,0.48078980927905346,0.1746585261830842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004913380525600306 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5423,0.45746909,1.1671583,0.81281696,0.17132132,0.15512795,0.043495657,0.48091446,0.82543314 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27115 -2.99289 -3.81795] (Cartesian), [-0.49999994 -0.99998053 -0.4999998 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.542300846658236,0.4574764042385415,1.167158661427715,0.8128170268337536,0.8286788796309761,0.15512801238418694,0.956504545575867,0.4809145256903069,0.17456706432763314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.542300846658236,0.4574764042385415,1.167158661427715,0.8128170268337536,0.8286788796309761,0.15512801238418694,0.956504545575867,0.4809145256903069,0.17456706432763314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004911261888297112 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5457,0.45759812,1.1683701,0.81253447,0.17132786,0.15497562,0.043789704,0.4810281,0.82554284 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27283 -2.9953 -3.8239 ] (Cartesian), [-0.49999403 -0.99999994 -0.50000032] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.54573810347218,0.4575954827703129,1.1683625361597536,0.8125404342380589,0.8286718262554649,0.15498158842191323,0.9562099806514823,0.48103406143237737,0.1744568415130905 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.54573810347218,0.4575954827703129,1.1683625361597536,0.8125404342380589,0.8286718262554649,0.15498158842191323,0.9562099806514823,0.48103406143237737,0.1744568415130905 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0049093070039440325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5494,0.45770605,1.1697255,0.81224433,0.17132563,0.15481646,0.044141754,0.48112625,0.82569679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.54939e+00 -1.49885e+00 -1.14708e-05] (Cartesian), [-9.99994585e-01 -5.00000150e-01 -1.49730338e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.549425466038056,0.4577041320928518,1.1697167183842918,0.18776108903208333,0.8286728696024837,0.8451889577675153,0.955856748676263,0.5188791644449506,0.17430171174981735 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.549425466038056,0.4577041320928518,1.1697167183842918,0.18776108903208333,0.8286728696024837,0.8451889577675153,0.955856748676263,0.5188791644449506,0.17430171174981735 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00490771910465897 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5538,0.45778022,1.1712899,0.81193752,0.17129111,0.15463965,0.044614143,0.48118697,0.82597137 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27690e+00 -5.38046e-06 -3.83820e+00] (Cartesian), [-5.00000812e-01 -1.79337997e-06 -4.99999906e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.553789353868953,0.45777767975012623,1.1712920625554037,0.8119367068442842,0.8287089829647947,0.15463883341991114,0.9553859515497172,0.48118615280210997,0.17402872292889415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.553789353868953,0.45777767975012623,1.1712920625554037,0.8119367068442842,0.8287089829647947,0.15463883341991114,0.9553859515497172,0.48118615280210997,0.17402872292889415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004907905193130965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.5903,0.45724777,1.1877456,0.80945185,0.16819101,0.15257367,0.051481581,0.48034338,0.83347457 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.59028e+00 -8.75741e-06 -1.82967e-06] (Cartesian), [-9.99990756e-01 -2.90618964e-06 -2.33746113e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.590340920983378,0.457239615539551,1.1877375525022238,0.8094610924137182,0.16819077777214497,0.15258291112460487,0.05148134700323803,0.4803526281146975,0.833474333873663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.590340920983378,0.457239615539551,1.1877375525022238,0.8094610924137182,0.16819077777214497,0.15258291112460487,0.05148134700323803,0.4803526281146975,0.833474333873663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004452445372328922 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.611,0.45017395,1.2376796,0.82165459,0.17335488,0.16050882,0.060794485,0.47053884,0.83812008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61099 -1.48806 -8.1823 ] (Cartesian), [-0.99999354 -0.50000848 -0.99999909] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.611032707764613,0.4501671152117772,1.2376746318600609,0.6783518746426529,0.6733557897402553,0.3394976393434668,0.560795398150213,0.0294676173608035,0.33812099429335785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.611032707764613,0.4501671152117772,1.2376746318600609,0.6783518746426529,0.6733557897402553,0.3394976393434668,0.560795398150213,0.0294676173608035,0.33812099429335785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004452621019050304 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6136,0.45013306,1.2379944,0.82166688,0.17331615,0.16058134,0.060823639,0.47056993,0.83806832 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.68205e-05 -1.48850e+00 -1.72582e-05] (Cartesian), [-2.54333487e-06 -5.00000470e-01 -2.10785658e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.613560871328912,0.45013529939984187,1.2379955499546962,0.6783305721026083,0.6733140438670109,0.3394161164735918,0.5608215306591608,0.029427524205804634,0.33806621500744916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.613560871328912,0.45013529939984187,1.2379955499546962,0.6783305721026083,0.6733140438670109,0.3394161164735918,0.5608215306591608,0.029427524205804634,0.33806621500744916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004452797045549404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6161,0.450099,1.2383277,0.82167942,0.17327541,0.16065695,0.060854123,0.47060056,0.83800979 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.61198e-06 -2.97789e+00 -8.19289e+00] (Cartesian), [-3.94791852e-07 -9.99985876e-01 -9.99996948e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.616093992136482,0.450104255411138,1.2383311083240245,0.821679028131669,0.17327845834271938,0.16065655279537605,0.0608571754253866,0.4706001620301381,0.8380128409143601 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.616093992136482,0.450104255411138,1.2383311083240245,0.821679028131669,0.17327845834271938,0.16065655279537605,0.0608571754253866,0.4706001620301381,0.8380128409143601 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004452973028227799 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6186,0.45008008,1.238691,0.82169227,0.17323219,0.16073626,0.060886246,0.47063047,0.83794307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.61859e+00 -6.34126e-06 -3.93037e-06] (Cartesian), [-9.99993849e-01 -2.12874348e-06 -4.79407497e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6186307103215976,0.45007415926563077,1.2386838212470683,0.8216984188743099,0.1732317154028271,0.16074240929039796,0.06088576616255992,0.47063661749661456,0.8379425891722476 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6186307103215976,0.45007415926563077,1.2386838212470683,0.8216984188743099,0.1732317154028271,0.16074240929039796,0.06088576616255992,0.47063661749661456,0.8379425891722476 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004453147840476036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6212,0.45003927,1.2390503,0.82170539,0.17318598,0.16082,0.060920304,0.47065944,0.83786625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46578e-05 -2.97979e+00 -8.20400e+00] (Cartesian), [-2.21377931e-06 -9.99987719e-01 -9.99999029e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6211658531634985,0.4500456054629614,1.239057916224665,0.8217031787075499,0.17318694721423933,0.16081778838052396,0.06092127501122291,0.4706572309200714,0.8378672177582254 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6211658531634985,0.4500456054629614,1.239057916224665,0.8217031787075499,0.17318694721423933,0.16081778838052396,0.06092127501122291,0.4706572309200714,0.8378672177582254 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044533207284674645 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6237,0.45002038,1.2394583,0.82171906,0.17313584,0.16090948,0.060956971,0.47068688,0.83777656 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.89874e-07 -2.94122e-06 -2.15668e-06] (Cartesian), [-1.04152388e-07 -9.86725583e-07 -2.62695969e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.623698319515969,0.4500187179955383,1.2394578404002559,0.8217189535945755,0.1731355780832009,0.1609093782119555,0.06095670820428656,0.4706867727901207,0.8377763005780074 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.623698319515969,0.4500187179955383,1.2394578404002559,0.8217189535945755,0.1731355780832009,0.1609093782119555,0.06095670820428656,0.4706867727901207,0.8377763005780074 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004453489529459124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6262,0.45000151,1.2398962,0.82173334,0.17308053,0.1610064,0.060997022,0.47071212,0.83766986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62619e+00 -1.49091e+00 -1.72652e-06] (Cartesian), [-9.99995522e-01 -5.00009698e-01 -2.10146406e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626219670760407,0.4499944634857171,1.2398918832930286,0.6782711398895644,0.6730803232758598,0.33899808017914657,0.5609968119364375,0.02929235338994829,0.3376696496358522 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626219670760407,0.4499944634857171,1.2398918832930286,0.6782711398895644,0.6730803232758598,0.33899808017914657,0.5609968119364375,0.02929235338994829,0.3376696496358522 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004453650925085651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6287,0.44998265,1.240379,0.82174848,0.1730179,0.16111368,0.061041851,0.47073399,0.83753925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62869e+00 -1.49141e+00 -7.01499e-06] (Cartesian), [-9.99995747e-01 -5.00011400e-01 -8.53188834e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.628718195133559,0.44997417356945923,1.240373093847225,0.6782557708912789,0.6730170467639476,0.3388905689444577,0.5610409978099908,0.029270261850801393,0.3375383962204741 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.628718195133559,0.44997417356945923,1.240373093847225,0.6782557708912789,0.6730170467639476,0.3388905689444577,0.5610409978099908,0.029270261850801393,0.3375383962204741 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004453798600304843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6312,0.44996381,1.2409217,0.821765,0.17294384,0.16123693,0.061094109,0.47075019,0.83737176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18771e-05 -8.87337e-06 -2.88325e-06] (Cartesian), [-1.79110107e-06 -2.97388414e-06 -3.50385516e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6311724115731785,0.44996032951492465,1.2409258633727493,0.8217632136349167,0.17294348472985233,0.16123513832953007,0.06109375875875722,0.4707483976774647,0.8373714086535342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6311724115731785,0.44996032951492465,1.2409258633727493,0.8217632136349167,0.17294348472985233,0.16123513832953007,0.06109375875875722,0.4707483976774647,0.8373714086535342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044539160308077475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6335,0.44995854,1.241607,0.82178423,0.1728485,0.16138943,0.061160197,0.47075497,0.83713656 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63349 -2.9848 -8.23618] (Cartesian), [-0.99999399 -0.9999947 -0.99999288] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.633529851270652,0.44995890274518235,1.2416072346600755,0.8217902379991129,0.17285562607836624,0.16139544189032828,0.06116731825678556,0.47076097741374534,0.8371436823058902 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.633529851270652,0.44995890274518235,1.2416072346600755,0.8217902379991129,0.17285562607836624,0.16139544189032828,0.06116731825678556,0.47076097741374534,0.8371436823058902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0044539291141984655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6355,0.45000377,1.2426946,0.82181101,0.17268553,0.1616326,0.061269951,0.47072328,0.83668992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63548e+00 -3.97993e-06 -2.54374e-06] (Cartesian), [-9.99989701e-01 -1.33287046e-06 -3.08485655e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.635548340631874,0.44999809252107786,1.2426846327878371,0.8218213125082809,0.17268522272498288,0.16164289862093617,0.06126964217162101,0.4707335774905541,0.8366896132242281 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.635548340631874,0.44999809252107786,1.2426846327878371,0.8218213125082809,0.17268522272498288,0.16164289862093617,0.06126964217162101,0.4707335774905541,0.8366896132242281 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004378376103529461 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.6267,0.44952993,1.271885,0.81940247,0.16612113,0.16853866,0.064690991,0.46956435,0.81736364 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.62668 -1.48945 -8.42838] (Cartesian), [-0.99999187 -0.50000219 -0.99999176] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626733871350025,0.44952566614714157,1.2718859129216595,0.1806056618842189,0.8338871086880606,0.8314694723700384,0.9353172500046054,0.5304437809873224,0.1826446056628539 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=6.626733871350025,0.44952566614714157,1.2718859129216595,0.1806056618842189,0.8338871086880606,0.8314694723700384,0.9353172500046054,0.5304437809873224,0.1826446056628539 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --parameter_symbols_only