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=5.606763198071498,0.4872267299607976,1.2273609111094714,0.6874847392359014,0.334706792579488,0.334263141483071,0.4456157910691734,0.013164637899536924,0.6780556757058918 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.00067493100037588 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=5.606763198071498,0.4872267299607976,1.2273609111094714,0.6874847392359014,0.334706792579488,0.334263141483071,0.4456157910691734,0.013164637899536924,0.6780556757058918 --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 0.0043209521974412754 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6037,0.48737441,1.2270643,0.68765256,0.33477361,0.33432094,0.44554708,0.01299554,0.67794124 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80183 -1.36554 -3.43803] (Cartesian), [-0.49999235 -0.49998781 -0.4999937 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.603745720763262,0.4873787458795661,1.2270625838454776,0.31235508966199377,0.3347799195648711,0.6656867085301159,0.44555338110609366,0.987012108549914,0.677947545746949 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.603745720763262,0.4873787458795661,1.2270625838454776,0.31235508966199377,0.3347799195648711,0.6656867085301159,0.44555338110609366,0.987012108549914,0.677947545746949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320955109542589 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6034,0.48740051,1.2270229,0.68767243,0.3347823,0.33432727,0.44553909,0.01297382,0.67792771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80171 -1.36556 -3.43775] (Cartesian), [-0.50000389 -0.50000862 -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=5.603376350325257,0.48739773463052904,1.2270260311289756,0.3123236749669829,0.3347814775073066,0.6656688395825796,0.44553825982939976,0.98702228457123,0.677926886696194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.603376350325257,0.48739773463052904,1.2270260311289756,0.3123236749669829,0.3347814775073066,0.6656688395825796,0.44553825982939976,0.98702228457123,0.677926886696194 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320958048614379 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.603,0.48741745,1.2269855,0.68769478,0.33479209,0.33433439,0.44553013,0.012949394,0.67791255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82466e-05 -2.28515e-06 -2.07801e-05] (Cartesian), [-3.25659903e-06 -8.36747591e-07 -3.02266986e-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=5.602961810746215,0.4874191408001955,1.2269850065369123,0.6876915193904614,0.33478906502913386,0.3343311311150605,0.4455271089553694,0.01294613748398099,0.6779095322962059 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.602961810746215,0.4874191408001955,1.2269850065369123,0.6876915193904614,0.33478906502913386,0.3343311311150605,0.4455271089553694,0.01294613748398099,0.6779095322962059 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320960823212548 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6025,0.48744311,1.2269344,0.68771991,0.33480313,0.3343424,0.4455201,0.012921914,0.67789559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79005e-06 -1.36545e+00 -6.87389e+00] (Cartesian), [-3.19509361e-07 -5.00000115e-01 -9.99995447e-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=5.602496268498049,0.48744331871996494,1.226939022272151,0.8122797702352034,0.8348076848198691,0.16565728056690787,0.9455246480687234,0.4870777668852946,0.17790014126989506 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.602496268498049,0.48744331871996494,1.226939022272151,0.8122797702352034,0.8348076848198691,0.16565728056690787,0.9455246480687234,0.4870777668852946,0.17790014126989506 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320963886023296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.602,0.48746876,1.2268833,0.68774808,0.33481553,0.33435145,0.44550888,0.012891101,0.67787661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80101 -1.3654 -3.4365 ] (Cartesian), [-0.50000415 -0.50000044 -0.50000057] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.60197344784135,0.487470638327198,1.2268876685018348,0.3122477615819488,0.3348149554922826,0.6656443942939931,0.4455083080451194,0.987104743804537,0.6778760372448218 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.60197344784135,0.487470638327198,1.2268876685018348,0.3122477615819488,0.3348149554922826,0.6656443942939931,0.4455083080451194,0.987104743804537,0.6778760372448218 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320965959120947 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6014,0.48750312,1.2268183,0.68778004,0.33482958,0.33436165,0.44549626,0.012856197,0.67785528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71588e-06 -3.86337e-06 -6.87188e+00] (Cartesian), [-1.02043991e-06 -1.41479910e-06 -9.99990343e-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=5.6013881161377,0.4875013954199031,1.2268291751852098,0.6877790217789326,0.33483923973360574,0.33436063307858155,0.44550591260339867,0.012855176162830606,0.6778649398811747 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6013881161377,0.4875013954199031,1.2268291751852098,0.6877790217789326,0.33483923973360574,0.33436063307858155,0.44550591260339867,0.012855176162830606,0.6778649398811747 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320967719292599 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6007,0.4875462,1.2267752,0.68781589,0.33484542,0.33437316,0.44548215,0.012817017,0.67783146 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80034 -1.36531 -3.43541] (Cartesian), [-0.4999955 -0.50001118 -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=5.60073041295287,0.48753622010598924,1.2267639261961019,0.31218861052230373,0.3348420723348853,0.6656313401751004,0.44547880312682464,0.9871874840512564,0.6778281142208389 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.60073041295287,0.48753622010598924,1.2267639261961019,0.31218861052230373,0.3348420723348853,0.6656313401751004,0.44547880312682464,0.9871874840512564,0.6778281142208389 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320968630986273 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6,0.48757143,1.2266964,0.6878562,0.33486328,0.33438615,0.44546643,0.012772942,0.67780488 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.50822e-06 -2.73039e+00 -1.72424e-05] (Cartesian), [-8.05040643e-07 -9.99988854e-01 -2.51000854e-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=5.5999905589905525,0.48757589929865974,1.2266911202816864,0.6878553938671528,0.3348607674699693,0.33438534608387305,0.44546392407003266,0.012772136749316543,0.677802369859636 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5999905589905525,0.48757589929865974,1.2266911202816864,0.6878553938671528,0.3348607674699693,0.33438534608387305,0.44546392407003266,0.012772136749316543,0.677802369859636 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043209681422384525 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5992,0.48762323,1.2266038,0.6879018,0.33488353,0.33440084,0.44544869,0.012723144,0.67777501 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79962 -1.36516 -3.43401] (Cartesian), [-0.50000685 -0.5000099 -0.50000285] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.599163332670801,0.4876203422654949,1.226608421512113,0.3120913579194513,0.3348806880817805,0.6655923185757779,0.445445846549378,0.9872700097862743,0.6777721641519725 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.599163332670801,0.4876203422654949,1.226608421512113,0.3120913579194513,0.3348806880817805,0.6655923185757779,0.445445846549378,0.9872700097862743,0.6777721641519725 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320965814628189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5982,0.48767461,1.2265192,0.68795303,0.33490639,0.33441745,0.44542885,0.012667211,0.67774159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59818e+00 -1.17499e-06 -6.86629e+00] (Cartesian), [-9.99989904e-01 -4.30384243e-07 -9.99995549e-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=5.598236518432337,0.4876705892592717,1.2265149104857165,0.6879631251403437,0.3349108371356948,0.33442754144723796,0.44543330037410267,0.012677307233586621,0.677746041311392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.598236518432337,0.4876705892592717,1.2265149104857165,0.6879631251403437,0.3349108371356948,0.33442754144723796,0.44543330037410267,0.012677307233586621,0.677746041311392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320961471759665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5972,0.48772601,1.2264168,0.68801114,0.3349324,0.33443624,0.44540675,0.012603648,0.67770448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.24545e-06 -2.72990e+00 -1.69199e-05] (Cartesian), [-9.37157921e-07 -9.99996466e-01 -2.46485534e-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=5.59718899170263,0.48772868888520154,1.226411982365694,0.6880102007222157,0.3349299355516653,0.3344353039439272,0.4454042852941891,0.01260271129659496,0.6777020142728603 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.59718899170263,0.48772868888520154,1.226411982365694,0.6880102007222157,0.3349299355516653,0.3344353039439272,0.4454042852941891,0.01260271129659496,0.6777020142728603 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320953529564551 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.596,0.48779485,1.2263045,0.68807663,0.33496184,0.33445755,0.44538199,0.012532094,0.67766292 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.59599e+00 -2.72970e+00 -1.32871e-05] (Cartesian), [-9.99995210e-01 -9.99998187e-01 -1.93622665e-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=5.5960168058394695,0.48779427313614465,1.2262951194293032,0.6880814161888096,0.33495990742590176,0.3344623414220673,0.44538005572539996,0.012536883917060537,0.6776609810783631 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5960168058394695,0.48779427313614465,1.2262951194293032,0.6880814161888096,0.33495990742590176,0.3344623414220673,0.44538005572539996,0.012536883917060537,0.6776609810783631 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043209410356212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5947,0.48787245,1.2261605,0.6881507,0.33499531,0.33448174,0.44535431,0.012451168,0.67761654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79735 -1.36475 -3.42999] (Cartesian), [-0.49999994 -0.50000339 -0.49999718] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.594700666675593,0.48786908311202454,1.226163672348053,0.3118493622446725,0.3349981271568958,0.665518318151707,0.4453571347635261,0.9875488913837112,0.6776193597572377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.594700666675593,0.48786908311202454,1.226163672348053,0.3118493622446725,0.3349981271568958,0.665518318151707,0.4453571347635261,0.9875488913837112,0.6776193597572377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043209227538068265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5932,0.48794965,1.2260245,0.68823449,0.33503331,0.33450921,0.4453234,0.012359547,0.6775648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79659 -1.36459 -3.42871] (Cartesian), [-0.49999608 -0.49998945 -0.50000286] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593223893327835,0.48795428999478924,1.226015775043999,0.31176943505806687,0.3350304483627622,0.6654947102581288,0.44532054045951486,0.9876443767760401,0.6775619394552801 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.593223893327835,0.48795428999478924,1.226015775043999,0.31176943505806687,0.3350304483627622,0.6654947102581288,0.44532054045951486,0.9876443767760401,0.6775619394552801 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320895824870156 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5916,0.48805351,1.2258388,0.68832964,0.33507683,0.33454056,0.44528883,0.012255709,0.67750719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79582e+00 -5.88806e-06 -3.42719e+00] (Cartesian), [-5.00006891e-01 -2.15760748e-06 -4.99997617e-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=5.591562942213464,0.4880525324473126,1.2258491481476361,0.18832275228732565,0.8350792165588723,0.834533669801143,0.9452912110966825,0.5122488182945584,0.17750957134897583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.591562942213464,0.4880525324473126,1.2258491481476361,0.18832275228732565,0.8350792165588723,0.834533669801143,0.9452912110966825,0.5122488182945584,0.17750957134897583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320858356927649 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5897,0.48816573,1.2256651,0.68843767,0.33512651,0.33457631,0.44525024,0.012137745,0.67744303 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.93801e-07 -1.04948e-06 -9.92950e-06] (Cartesian), [-1.59901480e-07 -3.84608649e-07 -1.44933427e-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=5.5896981188429455,0.4881651432785607,1.2256612770585777,0.6884375095776245,0.33512505901863765,0.33457615242927785,0.4452487940820775,0.012137585132668383,0.6774415780654421 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5896981188429455,0.4881651432785607,1.2256612770585777,0.6884375095776245,0.33512505901863765,0.33457615242927785,0.4452487940820775,0.012137585132668383,0.6774415780654421 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043208065293367974 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5876,0.48829551,1.2254456,0.68856067,0.33518347,0.33461722,0.44520718,0.012003459,0.67737167 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.58760e+00 -3.50998e-07 -6.84729e+00] (Cartesian), [-9.99999606e-01 -1.28646160e-07 -9.99995304e-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=5.587602203374443,0.48829506617993856,1.2254491117653044,0.6885610675162899,0.3351881685221665,0.3346176191871544,0.44521187140690555,0.012003853701086253,0.6773763654191898 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.587602203374443,0.48829506617993856,1.2254491117653044,0.6885610675162899,0.3351881685221665,0.3346176191871544,0.44521187140690555,0.012003853701086253,0.6773763654191898 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320735968180838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5852,0.48845162,1.2252202,0.6887011,0.33524901,0.33466419,0.4451591,0.011850219,0.67729237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79258 -1.36405 -3.42155] (Cartesian), [-0.49999237 -0.50000214 -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=5.585245260903649,0.4884455702623919,1.225209102554448,0.31130653230631244,0.3352485228284583,0.6653434455200933,0.4451586083321777,0.988157413600955,0.677291880271901 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.585245260903649,0.4884455702623919,1.225209102554448,0.31130653230631244,0.3352485228284583,0.6653434455200933,0.4451586083321777,0.988157413600955,0.677291880271901 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043206393001709075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5826,0.48862537,1.224931,0.688862,0.33532477,0.33471832,0.44510551,0.011674674,0.67720441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7913 -1.36391 -3.41914] (Cartesian), [-0.50000064 -0.50000883 -0.49999683] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.582592824662322,0.4886209544503996,1.2249368014533313,0.31113735852831614,0.3353279450960489,0.6652810398666977,0.44510867984887614,0.9883246829228813,0.6772075865079177 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.582592824662322,0.4886209544503996,1.2249368014533313,0.31113735852831614,0.3353279450960489,0.6652810398666977,0.44510867984887614,0.9883246829228813,0.6772075865079177 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320508595328937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5796,0.48883433,1.2246218,0.68904712,0.33541278,0.33478099,0.44504574,0.011472772,0.67710695 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.7898 -1.36376 -3.41644] (Cartesian), [-0.4999996 -0.50001119 -0.49999604] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.579604478216517,0.4888265783364633,1.2246269609044709,0.3109532833398969,0.3354167359253446,0.6652194084860641,0.4450496960860977,0.9885276293706604,0.677110909678218 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.579604478216517,0.4888265783364633,1.2246269609044709,0.3109532833398969,0.3354167359253446,0.6652194084860641,0.4450496960860977,0.9885276293706604,0.677110909678218 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320332490428221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5762,0.48907858,1.2242746,0.68926131,0.33551567,0.334854,0.44497904,0.011239291,0.6769991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78809e+00 -8.59202e-06 -3.41339e+00] (Cartesian), [-4.99995297e-01 -3.15053107e-06 -4.99996364e-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=5.576232453337688,0.4890695702750746,1.2242727868113044,0.1892660160418127,0.835519310429949,0.8348587036923496,0.9449826745370513,0.511243994170727,0.17700273508881526 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.576232453337688,0.4890695702750746,1.2242727868113044,0.1892660160418127,0.835519310429949,0.8348587036923496,0.9449826745370513,0.511243994170727,0.17700273508881526 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320093259567459 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5724,0.48935827,1.2238712,0.68951096,0.33563703,0.3349397,0.44490466,0.010967253,0.67688003 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78619 -1.36345 -3.40995] (Cartesian), [-0.49999651 -0.49999676 -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=5.572418872325878,0.4893597817565113,1.2238653556959973,0.3104925272446528,0.3356363251966372,0.6650637868301139,0.4449039518278386,0.9890362351032294,0.6768793217629197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.572418872325878,0.4893597817565113,1.2238653556959973,0.3104925272446528,0.3356363251966372,0.6650637868301139,0.4449039518278386,0.9890362351032294,0.6768793217629197 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319766785438585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5681,0.48971822,1.2233976,0.68980502,0.3357818,0.33504136,0.44482159,0.01064707,0.67674882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.66383e-06 -1.09125e-05 -1.71392e-05] (Cartesian), [-8.37599566e-07 -4.00200770e-06 -2.51604559e-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=5.568090275548206,0.4897112359572153,1.2233923854414714,0.6898041847898497,0.33577928512730826,0.3350405209404246,0.44481907435190715,0.010646232552102841,0.6767463016084867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.568090275548206,0.4897112359572153,1.2233923854414714,0.6898041847898497,0.33577928512730826,0.3350405209404246,0.44481907435190715,0.010646232552102841,0.6767463016084867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043193140217695 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5632,0.49014955,1.2228214,0.69015639,0.33595742,0.33516383,0.44472857,0.010264634,0.6766045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.78162 -1.36341 -3.40139] (Cartesian), [-0.50000786 -0.50001275 -0.49999736] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.563152520352482,0.49014483201430464,1.2228346926473865,0.3098357486450136,0.3359600630833719,0.6648283102101229,0.44473120454360826,0.9897275034987087,0.6766071422786597 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.563152520352482,0.49014483201430464,1.2228346926473865,0.3098357486450136,0.3359600630833719,0.6648283102101229,0.44473120454360826,0.9897275034987087,0.6766071422786597 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318674213826074 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5575,0.49068826,1.2221502,0.69058569,0.33617533,0.33531453,0.44462416,0.0097976109,0.6764464 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56465e-05 -2.72700e+00 -6.79208e+00] (Cartesian), [-2.81540130e-06 -9.99993122e-01 -9.99991325e-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=5.557467059380463,0.49069454242622706,1.2221644944633356,0.6905828713663646,0.33618400625053324,0.3353117191214525,0.44463283680552657,0.009794795513099919,0.676455070864471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.557467059380463,0.49069454242622706,1.2221644944633356,0.6905828713663646,0.33618400625053324,0.3353117191214525,0.44463283680552657,0.009794795513099919,0.676455070864471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317728566364923 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5508,0.49142466,1.2213194,0.69113,0.33645701,0.33550717,0.4445059,0.0092055986,0.67627374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.5508 -2.7278 -6.77928] (Cartesian), [-0.99999837 -0.99999926 -0.9999899 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.550809021720165,0.4914242226342638,1.2213261995436635,0.6911316251394954,0.3364671142829532,0.3355087982161906,0.44451600270711356,0.009207223860291602,0.676283843479601 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.550809021720165,0.4914242226342638,1.2213261995436635,0.6911316251394954,0.3364671142829532,0.3355087982161906,0.44451600270711356,0.009207223860291602,0.676283843479601 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316205706956604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5427,0.49248561,1.2201995,0.69187352,0.33685079,0.33577248,0.44436934,0.0083963347,0.67608631 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54270e+00 -1.36486e+00 -1.02255e-05] (Cartesian), [-9.99998276e-01 -5.00007620e-01 -1.51193771e-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=5.542709557694949,0.49248086573491806,1.220193007274992,0.8081282074700906,0.8368492777292251,0.16422924653157223,0.9443678264087336,0.49160538964838896,0.17608479678999034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.542709557694949,0.49248086573491806,1.220193007274992,0.8081282074700906,0.8368492777292251,0.16422924653157223,0.9443678264087336,0.49160538964838896,0.17608479678999034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004312915375628192 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.5313,0.49451304,1.2181946,0.6931765,0.33756498,0.33624224,0.44419833,0.0069716384,0.67588531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76566e+00 -9.55951e-06 -3.36911e+00] (Cartesian), [-5.00004094e-01 -3.49491599e-06 -5.00002634e-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=5.531274707267956,0.4945083881860135,1.2181974059640592,0.19317241063410995,0.8375623503621594,0.8362381441382967,0.94419569345977,0.5069675441373716,0.17588268009099917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.531274707267956,0.4945083881860135,1.2181974059640592,0.19317241063410995,0.8375623503621594,0.8362381441382967,0.94419569345977,0.5069675441373716,0.17588268009099917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004264345811416127 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.483,0.51986139,1.1762721,0.71151738,0.34720897,0.34382255,0.44388643,0.98603885,0.6751378 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.48298e+00 -2.85039e+00 -5.66598e-06] (Cartesian), [-9.99989810e-01 -9.99981073e-01 -8.78516398e-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=5.483035873962313,0.5198660041161646,1.1762620283821885,0.7115275710792257,0.3472080869906322,0.34383273734334807,0.4438855549473373,0.9860490392704975,0.6751369190868766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.483035873962313,0.5198660041161646,1.1762620283821885,0.7115275710792257,0.3472080869906322,0.34383273734334807,0.4438855549473373,0.9860490392704975,0.6751369190868766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042867033335975396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3216,0.58048331,1.1368761,0.73708,0.37734768,0.35853297,0.43306008,0.97153924,0.65561612 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10924e-05 -1.54456e+00 -6.04998e+00] (Cartesian), [-2.08442083e-06 -5.00009894e-01 -9.99989080e-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=5.321574155633567,0.5804784043592498,1.1368903057332769,0.7629179165186475,0.8773586031865896,0.14146494535757204,0.9330709974274314,0.5284586726832812,0.1556270451650663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.321574155633567,0.5804784043592498,1.1368903057332769,0.7629179165186475,0.8773586031865896,0.14146494535757204,0.9330709974274314,0.5284586726832812,0.1556270451650663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286442202150234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3147,0.58020208,1.1372232,0.73712118,0.37723079,0.35848188,0.43307351,0.97155753,0.65576129 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.31468 -3.08359 -6.04399] (Cartesian), [-0.99998702 -0.99998155 -0.99999505] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3147489945670605,0.5802055564664018,1.1372164345864748,0.7371341639988984,0.37723574228710866,0.35849486657056495,0.4330784588019445,0.9715705158591765,0.655766232613223 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3147489945670605,0.5802055564664018,1.1372164345864748,0.7371341639988984,0.37723574228710866,0.35849486657056495,0.4330784588019445,0.9715705158591765,0.655766232613223 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004286174866820955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.3072,0.57991031,1.1375867,0.73716822,0.37710646,0.35842789,0.43308611,0.9715757,0.65591661 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.65358 -3.07769 -3.0187 ] (Cartesian), [-0.49999235 -0.99998849 -0.5 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.307241197476793,0.5799106008080979,1.1375778456529433,0.7371758718100239,0.6228935432204938,0.3584355421848837,0.5669138911106559,0.9715833476005318,0.34408338651410286 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.307241197476793,0.5799106008080979,1.1375778456529433,0.7371758718100239,0.6228935432204938,0.3584355421848837,0.5669138911106559,0.9715833476005318,0.34408338651410286 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004285906631659301 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.299,0.57959992,1.1379694,0.73722228,0.37697522,0.35837128,0.43309715,0.97159398,0.65608196 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.07408e-06 -8.84570e-06 -6.03008e+00] (Cartesian), [-9.57556410e-07 -2.88014911e-06 -9.99988948e-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=5.298988077496768,0.5795945467976089,1.1379807916751985,0.7372213181057876,0.376986272115307,0.3583703230979227,0.43310820095515856,0.9715930208205155,0.6560930155670139 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.298988077496768,0.5795945467976089,1.1379807916751985,0.7372213181057876,0.376986272115307,0.3583703230979227,0.43310820095515856,0.9715930208205155,0.6560930155670139 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004285638095762641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2899,0.57925481,1.1384336,0.7372836,0.37683706,0.35831224,0.43310632,0.97161096,0.6562574 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.28988 -1.53209 -6.0222 ] (Cartesian), [-0.99998722 -0.4999922 -0.9999989 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.289947585228566,0.5792548460220038,1.1384246322654168,0.7627291717481224,0.8768381651866615,0.1417005328376184,0.9331074216934017,0.5284018203533964,0.1562585009268611 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.289947585228566,0.5792548460220038,1.1384246322654168,0.7627291717481224,0.8768381651866615,0.1417005328376184,0.9331074216934017,0.5284018203533964,0.1562585009268611 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004285373061542979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2801,0.57889055,1.1388989,0.73735275,0.37669242,0.35825101,0.43311301,0.97162575,0.65644288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.73235e-05 -3.38889e-06 -6.01348e+00] (Cartesian), [-3.28092891e-06 -1.10871721e-06 -9.99991202e-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=5.2800595452171715,0.5788924180374704,1.1389138426380778,0.7373494648755425,0.37670122112297144,0.358247727074148,0.4331218100020058,0.9716224700459446,0.6564516733466421 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2800595452171715,0.5788924180374704,1.1389138426380778,0.7373494648755425,0.37670122112297144,0.358247727074148,0.4331218100020058,0.9716224700459446,0.6564516733466421 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004285116061499602 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2693,0.57850189,1.1394493,0.73743048,0.3765419,0.35818801,0.43311653,0.97163741,0.65663799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16293e-05 -1.52415e+00 -1.05814e-05] (Cartesian), [-2.20700276e-06 -4.99998644e-01 -1.76236911e-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=5.269272967585067,0.5785064244597957,1.139450759636222,0.7625673105257507,0.8765401415179905,0.14180978728191063,0.9331147674165059,0.5283603868323838,0.15663622434404134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.269272967585067,0.5785064244597957,1.139450759636222,0.7625673105257507,0.8765401415179905,0.14180978728191063,0.9331147674165059,0.5283603868323838,0.15663622434404134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284873434478794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2575,0.57810747,1.1400476,0.73751799,0.37638641,0.35812389,0.43311598,0.97164509,0.65684203 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.25748e+00 -9.85921e-06 -3.15928e-06] (Cartesian), [-9.99988793e-01 -3.24384347e-06 -5.27091915e-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=5.257538920169107,0.5780956894163044,1.1400378411152632,0.7375291959101478,0.3763858853885904,0.3581350955914737,0.43311545705793053,0.9716562967524356,0.6568415075229717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.257538920169107,0.5780956894163044,1.1400378411152632,0.7375291959101478,0.3763858853885904,0.3581350955914737,0.43311545705793053,0.9716562967524356,0.6568415075229717 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042846507417516905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2448,0.57765787,1.1406727,0.73761593,0.37622685,0.35805924,0.4331105,0.97164746,0.65705441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.2448 -3.0297 -5.98258] (Cartesian), [-0.99999865 -0.9999948 -0.99999096] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.244807095995645,0.5776600918984294,1.1406776168633086,0.7376172804710524,0.3762358861275876,0.3580605906589851,0.43311953105271916,0.9716488168573534,0.657063448213147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.244807095995645,0.5776600918984294,1.1406776168633086,0.7376172804710524,0.3762358861275876,0.3580605906589851,0.43311953105271916,0.9716488168573534,0.657063448213147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042844535609833385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.231,0.57719365,1.1413879,0.73772492,0.3760642,0.35799466,0.43309914,0.97164296,0.65727445 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.23099e+00 -3.01929e+00 -2.17733e-05] (Cartesian), [-9.99992198e-01 -9.99980864e-01 -3.64678138e-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=5.2310308145375854,0.5771993867823024,1.141372093615921,0.7377327191446792,0.3760605577183229,0.3580024580298127,0.4330954948116239,0.9716507600009621,0.6572708001456573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2310308145375854,0.5771993867823024,1.141372093615921,0.7377327191446792,0.3760605577183229,0.3580024580298127,0.4330954948116239,0.9716507600009621,0.6572708001456573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042842889957124255 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2162,0.57670335,1.1421149,0.73784584,0.37589975,0.35793099,0.43308079,0.97163012,0.65750115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33221e-05 -3.00819e+00 -5.95750e+00] (Cartesian), [-2.55400089e-06 -9.99986278e-01 -9.99998981e-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=5.216168888687015,0.5767127834891557,1.1421229253339722,0.7378432841729836,0.37590077288492374,0.357928437804369,0.43308180997159784,0.9716275667565917,0.6575021669236354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.216168888687015,0.5767127834891557,1.1421229253339722,0.7378432841729836,0.37590077288492374,0.357928437804369,0.43308180997159784,0.9716275667565917,0.6575021669236354 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428416531975815 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.2002,0.57618938,1.1429368,0.73797958,0.37573495,0.35786918,0.43305421,0.97160756,0.65773336 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.09406e-06 -2.99629e+00 -2.04877e-05] (Cartesian), [-1.36419418e-06 -9.99982115e-01 -3.44710261e-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=5.200183438036322,0.5761995946459928,1.1429318388378693,0.7379782152438912,0.37573150673277955,0.35786781246922605,0.433050765657363,0.9716061991258353,0.657729912535681 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.200183438036322,0.5761995946459928,1.1429318388378693,0.7379782152438912,0.37573150673277955,0.35786781246922605,0.433050765657363,0.9716061991258353,0.657729912535681 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284090158490848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.183,0.57567046,1.1438163,0.73812677,0.37557124,0.35781016,0.43301816,0.97157351,0.65796999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.18298e+00 -8.87940e-06 -1.69232e-05] (Cartesian), [-9.99987771e-01 -2.97600487e-06 -2.85461596e-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=5.183043385182348,0.5756587886382702,1.1437996331885052,0.7381390036101356,0.3755683808472252,0.35782238715568626,0.43301530038741176,0.9715857433792454,0.6579671356591554 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.183043385182348,0.5756587886382702,1.1437996331885052,0.7381390036101356,0.3755683808472252,0.35782238715568626,0.43301530038741176,0.9715857433792454,0.6579671356591554 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284071777561707 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1647,0.57509633,1.1447325,0.73828811,0.37541028,0.357755,0.43297115,0.97152635,0.65820965 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16469e+00 -5.84379e-06 -1.21796e-06] (Cartesian), [-9.99993824e-01 -1.96748904e-06 -2.06008007e-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=5.1647218983707095,0.5750893656663588,1.1447271483381252,0.7382942881207217,0.37541007077489885,0.35776117633967486,0.43297094501504274,0.9715325302846596,0.658209439372222 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1647218983707095,0.5750893656663588,1.1447271483381252,0.7382942881207217,0.37541007077489885,0.35776117633967486,0.43297094501504274,0.9715325302846596,0.658209439372222 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428411922529813 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1452,0.57449662,1.1457086,0.73846419,0.37525369,0.35770484,0.43291174,0.97146442,0.65845109 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.14520e+00 -9.11080e-06 -5.89488e+00] (Cartesian), [-9.99999628e-01 -3.08228029e-06 -9.99991088e-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=5.145201913009089,0.5744893234486271,1.145714519590141,0.738464562454809,0.37526259830572073,0.3577052123457236,0.4329206492211335,0.9714647877693463,0.6584600068264943 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.145201913009089,0.5744893234486271,1.145714519590141,0.738464562454809,0.37526259830572073,0.3577052123457236,0.4329206492211335,0.9714647877693463,0.6584600068264943 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428424098490803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1245,0.57385111,1.146746,0.7386555,0.37510319,0.35766091,0.43283824,0.97138603,0.6586929 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18591e-05 -2.94070e+00 -5.87648e+00] (Cartesian), [-2.31420904e-06 -9.99995995e-01 -9.99988446e-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=5.124472257066619,0.5738565126577171,1.1467615794523032,0.7386531843073609,0.3751147463398299,0.35765859318349635,0.4328497973817509,0.9713837181154354,0.65870445412193 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.124472257066619,0.5738565126577171,1.1467615794523032,0.7386531843073609,0.3751147463398299,0.35765859318349635,0.4328497973817509,0.9713837181154354,0.65870445412193 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284446782461587 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.1025,0.57318961,1.1478687,0.73886239,0.37496056,0.35762449,0.43274891,0.97128959,0.65893363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.10249 -2.9247 -5.85699] (Cartesian), [-0.99999212 -0.99999694 -0.99999316] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.10253022559423,0.5731879700198516,1.1478677808169655,0.7388702702711951,0.3749673944647336,0.3576323723254291,0.4327557476171626,0.9712974766688447,0.6589404638567751 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.10253022559423,0.5731879700198516,1.1478677808169655,0.7388702702711951,0.3749673944647336,0.3576323723254291,0.4327557476171626,0.9712974766688447,0.6589404638567751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004284745023424251 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0794,0.57246919,1.1490334,0.73908511,0.37482747,0.35759696,0.43264181,0.97117354,0.65917183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.82196e-06 -2.90779e+00 -1.25124e-05] (Cartesian), [-1.53994331e-06 -9.99981381e-01 -2.14386570e-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=5.079381787345033,0.5724799324386999,1.149032166237577,0.7390835734594274,0.3748253215650754,0.3575954194999662,0.43263966298691203,0.9711720032067219,0.6591696866872256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.079381787345033,0.5724799324386999,1.149032166237577,0.7390835734594274,0.3748253215650754,0.3575954194999662,0.43263966298691203,0.9711720032067219,0.6591696866872256 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004285146075669025 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.055,0.57173096,1.1502671,0.73932374,0.37470567,0.3575798,0.43251486,0.97103636,0.65940603 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.05498e+00 -1.44505e+00 -9.90061e-06] (Cartesian), [-9.99987919e-01 -4.99998790e-01 -1.70272183e-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=5.055041069669743,0.5717276978466052,1.1502534958752237,0.76068834214574,0.8747039638557168,0.14243227901364675,0.9325131604759076,0.5289757210829604,0.1594043319788525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.055041069669743,0.5717276978466052,1.1502534958752237,0.76068834214574,0.8747039638557168,0.14243227901364675,0.9325131604759076,0.5289757210829604,0.1594043319788525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428565867662973 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0295,0.5709315,1.1515459,0.73957821,0.37459682,0.3575746,0.43236573,0.9708766,0.65963476 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.02949e+00 -3.14217e-06 -1.95397e-05] (Cartesian), [-9.99991775e-01 -1.09426564e-06 -3.37376646e-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=5.029531366522022,0.5709254404285444,1.1515302577963966,0.739586435078357,0.37459344161986263,0.35758282373046146,0.43236235958829816,0.9708848261895833,0.6596313912177505 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.029531366522022,0.5709254404285444,1.1515302577963966,0.739586435078357,0.37459344161986263,0.35758282373046146,0.43236235958829816,0.9708848261895833,0.6596313912177505 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042862924260115495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.0029,0.57006936,1.1528513,0.73984826,0.37450254,0.35758309,0.43219184,0.9706929,0.65985651 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.46290e-06 -1.42601e+00 -5.76759e+00] (Cartesian), [-1.29183464e-06 -5.00007975e-01 -9.99993211e-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=5.002884901322563,0.5700659851363391,1.1528606532677752,0.7601504463152842,0.8745093256258518,0.1424156229124689,0.9321986317036108,0.5293058122514418,0.15986330276059002 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.002884901322563,0.5700659851363391,1.1528606532677752,0.7601504463152842,0.8745093256258518,0.1424156229124689,0.9321986317036108,0.5293058122514418,0.15986330276059002 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004287056900518382 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9751,0.56915439,1.1542482,0.74013347,0.37442441,0.35760715,0.43199035,0.97048384,0.66006978 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.97508e+00 -1.06429e-05 -5.74249e+00] (Cartesian), [-9.99987710e-01 -3.75867354e-06 -9.99994503e-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=4.975141144336774,0.5691411262610603,1.1542429451132974,0.7401457551928634,0.37442990695752454,0.3576194395897998,0.43199585047658173,0.9704961250106259,0.6600752801300196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.975141144336774,0.5691411262610603,1.1542429451132974,0.7401457551928634,0.37442990695752454,0.3576194395897998,0.43199585047658173,0.9704961250106259,0.6600752801300196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004287961919219003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9464,0.56813036,1.1556688,0.74043317,0.37436391,0.3576489,0.43175807,0.97024808,0.66027298 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.12126e-05 -1.40509e+00 -1.24200e-05] (Cartesian), [-4.28853569e-06 -4.99992557e-01 -2.17270638e-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=4.946350348299897,0.5681404740522803,1.1556749012423675,0.7595625364685741,0.8743617399413068,0.14234681337251542,0.931755896179296,0.529747626721631,0.16027080543536787 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.946350348299897,0.5681404740522803,1.1556749012423675,0.7595625364685741,0.8743617399413068,0.14234681337251542,0.931755896179296,0.529747626721631,0.16027080543536787 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00428901732600477 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.9166,0.56705854,1.1571411,0.74074655,0.3743225,0.3577107,0.43149139,0.9699842,0.66046448 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.30754e-05 -1.19435e-05 -5.68919e+00] (Cartesian), [-2.65945601e-06 -4.28396865e-06 -9.99992885e-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=4.916569375951814,0.5670523550970251,1.1571545202773912,0.7407438938020079,0.37432961487434313,0.35770803971056875,0.4314985048716169,0.9699815397067861,0.6604715914527408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.916569375951814,0.5670523550970251,1.1571545202773912,0.7407438938020079,0.37432961487434313,0.35770803971056875,0.4314985048716169,0.9699815397067861,0.6604715914527408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004290235155824093 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8859,0.56585276,1.1586811,0.74107307,0.37430228,0.35779521,0.43118581,0.96969082,0.6606427 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.67619e-05 -2.76469e+00 -2.19353e-05] (Cartesian), [-3.43069549e-06 -9.99985228e-01 -3.87470600e-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=4.885860624610413,0.5658636324037167,1.1586806365901303,0.7410696397127889,0.3742984035063328,0.35779177462755474,0.4311819367195766,0.9696873890546931,0.660638828934716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.885860624610413,0.5658636324037167,1.1586806365901303,0.7410696397127889,0.3742984035063328,0.35779177462755474,0.4311819367195766,0.9696873890546931,0.660638828934716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004291625680413823 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.8543,0.56455102,1.1602497,0.74141135,0.37430424,0.3579055,0.4308371,0.96936628,0.66080581 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.49478e-06 -1.37024e+00 -5.63220e+00] (Cartesian), [-3.07929272e-07 -4.99989800e-01 -9.99999341e-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=4.85429654695555,0.5645588154850172,1.1602512654433628,0.758588339355946,0.8743048941424574,0.14209419564840076,0.9308377600851729,0.5306334123999386,0.16080647023476047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.85429654695555,0.5645588154850172,1.1602512654433628,0.758588339355946,0.8743048941424574,0.14209419564840076,0.9308377600851729,0.5306334123999386,0.16080647023476047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0042931992301397685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.822,0.56310659,1.1618623,0.74175982,0.37432934,0.35804512,0.43044049,0.96900859,0.66095176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.87465e-05 -2.71529e+00 -1.86081e-05] (Cartesian), [-3.88773781e-06 -9.99980441e-01 -3.32141633e-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=4.821955827220301,0.5631206935207381,1.1618645112922532,0.7417559298959693,0.3743260186251134,0.3580412330940004,0.4304371662696651,0.96900470577308,0.6609484340132661 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.821955827220301,0.5631206935207381,1.1618645112922532,0.7417559298959693,0.3743260186251134,0.3580412330940004,0.4304371662696651,0.96900470577308,0.6609484340132661 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004294967381879492 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7889,0.5615277,1.163524,0.74211711,0.37437884,0.35821809,0.42999069,0.96861562,0.66107846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.39444 -1.34454 -2.786 ] (Cartesian), [-0.49999588 -0.49999109 -0.50000011] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.788919478872031,0.5615312508933535,1.1635189893908064,0.7578870085110292,0.1256210510903384,0.14178603261769762,0.07000919763679958,0.5313885043586899,0.8389214249094659 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.788919478872031,0.5615312508933535,1.1635189893908064,0.7578870085110292,0.1256210510903384,0.14178603261769762,0.07000919763679958,0.5313885043586899,0.8389214249094659 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004296941480627924 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7553,0.55977541,1.1652051,0.74248192,0.3744539,0.35842905,0.42948207,0.96818474,0.66118373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19997e-05 -1.33096e+00 -5.54090e+00] (Cartesian), [-2.52345204e-06 -5.00010191e-01 -9.99998870e-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=4.755271673948073,0.5597715390719803,1.1652133969135718,0.7575155582078696,0.8744550320669591,0.14156842476288478,0.9294832029018818,0.5318127384326548,0.16118486114099584 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.755271673948073,0.5597715390719803,1.1652133969135718,0.7575155582078696,0.8744550320669591,0.14156842476288478,0.9294832029018818,0.5318127384326548,0.16118486114099584 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004299132002350518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.7211,0.55781492,1.1669526,0.74285321,0.37455565,0.35868324,0.4289091,0.96771284,0.66126531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.30947e-06 -1.31674e+00 -1.68186e-05] (Cartesian), [-4.89181049e-07 -4.99989027e-01 -3.05278574e-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=4.721094581142301,0.5578235620862033,1.1669461536629175,0.7571462994543503,0.8745525983162938,0.14131627109210543,0.9289060499125443,0.5322866745824164,0.1612622532192014 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.721094581142301,0.5578235620862033,1.1669461536629175,0.7571462994543503,0.8745525983162938,0.14131627109210543,0.9289060499125443,0.5322866745824164,0.1612622532192014 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004301547488299041 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6865,0.55565987,1.1686973,0.74323038,0.37468512,0.35898632,0.4282668,0.96719633,0.66132106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.58027e-05 -2.60409e+00 -5.47708e+00] (Cartesian), [-3.37198882e-06 -9.99981752e-01 -9.99989061e-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=4.686462744340782,0.5556722977216387,1.1687151293783902,0.7432270109292924,0.37469605411820983,0.35898294381543305,0.42827773630401755,0.9671929590355846,0.6613320020837223 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.686462744340782,0.5556722977216387,1.1687151293783902,0.7432270109292924,0.37469605411820983,0.35898294381543305,0.42827773630401755,0.9671929590355846,0.6613320020837223 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004304192908783136 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.6514,0.55331728,1.1705293,0.74361371,0.37484322,0.35934416,0.42755149,0.96663132,0.66134922 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.65139e+00 -1.28685e+00 -6.54748e-06] (Cartesian), [-9.99990348e-01 -5.00003788e-01 -1.20256718e-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=4.65143489354807,0.5533089380080797,1.17051743132066,0.7563959404087739,0.8748420204691598,0.14066548655631728,0.9275502839951124,0.533378336033818,0.16134801405365096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.65143489354807,0.5533089380080797,1.17051743132066,0.7563959404087739,0.8748420204691598,0.14066548655631728,0.9275502839951124,0.533378336033818,0.16134801405365096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004307068804829303 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616,0.55073657,1.172357,0.74400456,0.37503084,0.35976231,0.42676169,0.96601385,0.66134878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.61598 -2.5422 -5.41159] (Cartesian), [-0.99998563 -0.99999457 -0.99999535] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616046334065041,0.5507340332423314,1.1723485402273852,0.7440189301332425,0.3750354950462855,0.35977667940250746,0.4267663419011718,0.9660282220546015,0.661353433370615 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.616046334065041,0.5507340332423314,1.1723485402273852,0.7440189301332425,0.3750354950462855,0.35977667940250746,0.4267663419011718,0.9660282220546015,0.661353433370615 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004310169206424024 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5803,0.54795537,1.1742026,0.74440563,0.3752489,0.36024549,0.42589852,0.96534059,0.66131969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.5803 -2.50979 -5.3782 ] (Cartesian), [-0.99999961 -0.99998695 -0.99999959] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.58030178974013,0.5479601299526705,1.17420258078624,0.7444060220129161,0.37524930324735895,0.36024588305332417,0.425898929496499,0.9653409850353056,0.6613200977094147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.58030178974013,0.5479601299526705,1.17420258078624,0.7444060220129161,0.37524930324735895,0.36024588305332417,0.425898929496499,0.9653409850353056,0.6613200977094147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313485631116604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5442,0.54500242,1.1760706,0.74482089,0.37549801,0.36079724,0.42496606,0.96460897,0.66126306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.43046e-06 -2.47659e+00 -6.01068e-06] (Cartesian), [-2.07528414e-06 -9.99986224e-01 -1.12469260e-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=4.544177738268352,0.5450103979784576,1.1760734861042854,0.7448188190560268,0.375496883866304,0.36079516457663985,0.42496493254199197,0.9646068970959143,0.6612619368451393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.544177738268352,0.5450103979784576,1.1760734861042854,0.7448188190560268,0.375496883866304,0.36079516457663985,0.42496493254199197,0.9646068970959143,0.6612619368451393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316998072749185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.5076,0.54192919,1.1779439,0.74525485,0.37577921,0.36141768,0.42397261,0.9638189,0.6611821 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.5076 -1.2214 -5.30968] (Cartesian), [-0.99999985 -0.50000111 -0.99998867] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.507600693529145,0.5419279049862642,1.1779526445215847,0.7547453082052766,0.8757905377745061,0.1385824728637246,0.923983938339763,0.5361812548996872,0.16119343037540812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.507600693529145,0.5419279049862642,1.1779526445215847,0.7547453082052766,0.8757905377745061,0.1385824728637246,0.923983938339763,0.5361812548996872,0.16119343037540812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320670276144138 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4704,0.53878848,1.1798273,0.7457111,0.37609429,0.36210081,0.42293203,0.96297456,0.66108335 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.47039 -1.2043 -5.27428] (Cartesian), [-0.99999208 -0.50000174 -0.99998856] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.470425423487996,0.5387835357680646,1.1798296176261132,0.7542968250870195,0.8761057261970213,0.13790711340698625,0.9229434653949571,0.5370333634578377,0.16109478592627435 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.470425423487996,0.5387835357680646,1.1798296176261132,0.7542968250870195,0.8761057261970213,0.13790711340698625,0.9229434653949571,0.5370333634578377,0.16109478592627435 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00432445840955681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.4325,0.53565708,1.1816808,0.74619096,0.37644625,0.36283538,0.42185978,0.96208458,0.66097566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09343e-05 -8.75261e-08 -5.23779e+00] (Cartesian), [-2.46686159e-06 -3.68639652e-08 -9.99992202e-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=4.432474049881614,0.5356601370422601,1.1816946436090017,0.7461884957210749,0.37645404726616727,0.36283291549156105,0.42186757493316707,0.9620821123892829,0.66098345592893 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.432474049881614,0.5356601370422601,1.1816946436090017,0.7461884957210749,0.37645404726616727,0.36283291549156105,0.42186757493316707,0.9620821123892829,0.66098345592893 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004328317637082294 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3936,0.53263838,1.1835397,0.74669265,0.37683938,0.36360669,0.42076962,0.9611612,0.6608689 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21979e-05 -3.10859e-06 -1.41409e-05] (Cartesian), [-2.77630661e-06 -1.32835080e-06 -2.71941991e-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=4.393570923787624,0.532639074820887,1.1835405373363752,0.746689872169775,0.3768366607723759,0.36360391115356605,0.42076689648198995,0.961158423466705,0.660866182835147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.393570923787624,0.532639074820887,1.1835405373363752,0.746689872169775,0.3768366607723759,0.36360391115356605,0.42076689648198995,0.961158423466705,0.660866182835147 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004332207758260348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3536,0.52979144,1.1853638,0.74721114,0.37727967,0.36439916,0.41967033,0.96021864,0.66077277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.29053e-06 -1.15326e+00 -1.57492e-05] (Cartesian), [-2.13399877e-06 -5.00010736e-01 -3.05183604e-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=4.35357794741841,0.529787339167356,1.1853619349014628,0.7527867213550725,0.8772766212128249,0.13559870870209334,0.9196672773133736,0.5397792239821102,0.16076971803871642 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.35357794741841,0.529787339167356,1.1853619349014628,0.7527867213550725,0.8772766212128249,0.13559870870209334,0.9196672773133736,0.5397792239821102,0.16076971803871642 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043360962353274045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.3124,0.52715425,1.187158,0.74773879,0.37777543,0.36519864,0.41856374,0.95927174,0.66069612 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.31239e+00 -1.13665e+00 -1.46057e-06] (Cartesian), [-9.99994589e-01 -5.00001304e-01 -2.85295613e-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=4.312413334564755,0.5271512477033363,1.1871535702398144,0.752266620181127,0.8777751494426247,0.13480676782725665,0.9185634532904579,0.5407336720847724,0.16069583499701956 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.312413334564755,0.5271512477033363,1.1871535702398144,0.752266620181127,0.8777751494426247,0.13480676782725665,0.9185634532904579,0.5407336720847724,0.16069583499701956 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004339949766872612 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.2701,0.52474181,1.1888949,0.74826416,0.37833665,0.36599244,0.41744495,0.95833617,0.66064631 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.93448e-05 -1.12034e+00 -1.73199e-06] (Cartesian), [-4.53034106e-06 -4.99986279e-01 -3.41164776e-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=4.270053791256212,0.5247572045675886,1.1889069015810172,0.7517313083818669,0.8783363060326996,0.13400303435492766,0.9174446131427305,0.5416593038195936,0.16064596494664585 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.270053791256212,0.5247572045675886,1.1889069015810172,0.7517313083818669,0.8783363060326996,0.13400303435492766,0.9174446131427305,0.5416593038195936,0.16064596494664585 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004343728675883958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.2265,0.52263102,1.1906069,0.74877177,0.37897446,0.36676765,0.41630453,0.95742886,0.66062971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.11325 -1.10446 -2.51604] (Cartesian), [-0.49999872 -0.50001349 -0.49999539] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.226510790014926,0.5226203134111209,1.1906101001450464,0.7512295071679378,0.12103015691634722,0.13323362440498188,0.08370008288102904,0.5425724121991475,0.8393749033226703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.226510790014926,0.5226203134111209,1.1906101001450464,0.7512295071679378,0.12103015691634722,0.13323362440498188,0.08370008288102904,0.5425724121991475,0.8393749033226703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004347384849565064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.1818,0.52075661,1.1922617,0.74924164,0.37970501,0.36751153,0.41512554,0.9565701,0.66065266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.18179e+00 -7.08796e-06 -2.07815e-05] (Cartesian), [-9.99989281e-01 -3.25483414e-06 -4.16817498e-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=4.1818348233881,0.5207454937419247,1.1922410593326167,0.7492523619732583,0.3797008379480211,0.36752224961777236,0.4151213738930202,0.9565808180707249,0.6606484923700966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.1818348233881,0.5207454937419247,1.1922410593326167,0.7492523619732583,0.3797008379480211,0.36752224961777236,0.4151213738930202,0.9565808180707249,0.6606484923700966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004350856623172237 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.1361,0.51913638,1.1937574,0.74964723,0.38055221,0.36820883,0.41388272,0.95578646,0.66072305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.30012e-06 -1.16919e-06 -4.93749e+00] (Cartesian), [-5.56109153e-07 -5.44519633e-07 -9.99993280e-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=4.136094485799563,0.5191359413893518,1.193764600185083,0.7496466739618253,0.3805589269874923,0.36820826924847205,0.413889436301335,0.9557858998543305,0.6607297684552318 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.136094485799563,0.5191359413893518,1.193764600185083,0.7496466739618253,0.3805589269874923,0.36820826924847205,0.413889436301335,0.9557858998543305,0.6607297684552318 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043540603064338036 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.0894,0.51780212,1.1951142,0.7499514,0.3815527,0.36883835,0.41253895,0.95511569,0.66085234 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46838e-05 -1.05876e+00 -4.88730e+00] (Cartesian), [-3.59072888e-06 -5.00011503e-01 -9.99998403e-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=4.089364719260972,0.5177995681454354,1.1951264171836198,0.7500450114976531,0.8815542967754784,0.13115805989038387,0.9125405438971992,0.5448807234975583,0.16085393551687366 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.089364719260972,0.5177995681454354,1.1951264171836198,0.7500450114976531,0.8815542967754784,0.13115805989038387,0.9125405438971992,0.5448807234975583,0.16085393551687366 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004356878833117212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.0417,0.51676275,1.1962541,0.75010009,0.38276253,0.36936773,0.41104009,0.95461361,0.66105786 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04170e+00 -4.26921e-06 -7.79157e-06] (Cartesian), [-9.99997675e-01 -2.04407014e-06 -1.61153228e-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=4.041709398158559,0.5167573232215806,1.1962470597002257,0.2501024147099229,0.11723585472081766,0.8693700542834852,0.08895829615728701,0.45461593915941645,0.838940533166511 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=4.041709398158559,0.5167573232215806,1.1962470597002257,0.2501024147099229,0.11723585472081766,0.8693700542834852,0.08895829615728701,0.45461593915941645,0.838940533166511 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359149520750765 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9932,0.51605229,1.1970099,0.75001605,0.38426226,0.36974756,0.40931087,0.95436038,0.66136372 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.75946e-05 -1.03036e+00 -3.90776e-06] (Cartesian), [-4.40618706e-06 -5.00010462e-01 -8.17541602e-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=3.9931577448159143,0.516051960115488,1.1970204080645228,0.24997954226188024,0.6157369185890493,0.6302480318067714,0.5906883144950617,0.045635210897946976,0.3386354636835036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9931577448159143,0.516051960115488,1.1970204080645228,0.24997954226188024,0.6157369185890493,0.6302480318067714,0.5906883144950617,0.045635210897946976,0.3386354636835036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360672531767584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.9437,0.51575931,1.1973274,0.74960334,0.38615243,0.36991447,0.40725906,0.9544584,0.66179609 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97186e+00 -1.11395e-05 -2.36096e+00] (Cartesian), [-5.00004282e-01 -5.47676700e-06 -5.00005169e-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=3.943686224540964,0.5157498129695048,1.197324259628613,0.7495990546729845,0.613842398231812,0.36991018359770766,0.5927357747138502,0.954454122263376,0.33819873849758153 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.943686224540964,0.5157498129695048,1.197324259628613,0.7495990546729845,0.613842398231812,0.36991018359770766,0.5927357747138502,0.954454122263376,0.33819873849758153 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00436130479310434 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8933,0.51588627,1.1970565,0.74880448,0.38849373,0.36983529,0.40482805,0.95498057,0.66235715 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.94666 -2.00849 -2.33023] (Cartesian), [-0.50000415 -0.99998361 -0.49999076] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8932876799253084,0.5158937844058457,1.1970721153000676,0.7488003299577499,0.6115155056777284,0.36983113599360795,0.5951811903784558,0.9549764204888418,0.33765209081261105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8932876799253084,0.5158937844058457,1.1970721153000676,0.7488003299577499,0.6115155056777284,0.36983113599360795,0.5951811903784558,0.9549764204888418,0.33765209081261105 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361172309339572 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.8422,0.51637083,1.1962938,0.74772596,0.39117813,0.36960408,0.40211064,0.95585016,0.66298403 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92109 -1.98399 -2.29819] (Cartesian), [-0.49999493 -0.99997479 -0.49999416] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.842218937282537,0.5163786992398887,1.1962966512085573,0.7477310311858554,0.6088277016626171,0.3696091491131188,0.597895194333594,0.9558552313325155,0.3370218012580306 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.842218937282537,0.5163786992398887,1.1962966512085573,0.7477310311858554,0.6088277016626171,0.3696091491131188,0.597895194333594,0.9558552313325155,0.3370218012580306 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004360599145651926 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911,0.51697397,1.194983,0.74658288,0.3940223,0.36941479,0.3992749,0.95691924,0.66359087 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89554 -1.9599 -2.26516] (Cartesian), [-0.49999468 -0.99999126 -0.50000372] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911203143579506,0.5169757120241625,1.194972972709202,0.7465881924924829,0.6059739776051241,0.36942011083708604,0.6007213855645568,0.9569245520831606,0.33640541638222343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7911203143579506,0.5169757120241625,1.194972972709202,0.7465881924924829,0.6059739776051241,0.36942011083708604,0.6007213855645568,0.9569245520831606,0.33640541638222343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359853864999432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.7408,0.51750962,1.1927663,0.74550825,0.39699519,0.36943226,0.39637806,0.95819105,0.6641363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.25997e-06 -9.67947e-01 -1.92127e-05] (Cartesian), [-2.20808736e-06 -4.99995733e-01 -4.30599242e-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=3.740780443659645,0.5175151411008853,1.192759601888502,0.7544895387511708,0.8969908834338507,0.1305655283824927,0.8963737534319869,0.5418067372401305,0.16413199288143376 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.740780443659645,0.5175151411008853,1.192759601888502,0.7544895387511708,0.8969908834338507,0.1305655283824927,0.8963737534319869,0.5418067372401305,0.16413199288143376 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359249591100739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6919,0.5179176,1.1891709,0.74454746,0.40013996,0.36977536,0.39343532,0.95977426,0.66458042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.99936e-06 -4.35689e-06 -1.60812e-05] (Cartesian), [-2.16674369e-06 -2.27860977e-06 -3.66292667e-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=3.691881063435399,0.5179155360209169,1.1891661193360845,0.7445452940519677,0.4001362961403645,0.36977319610161064,0.393431661941245,0.9597720947414137,0.6645767546915504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.691881063435399,0.5179155360209169,1.1891661193360845,0.7445452940519677,0.4001362961403645,0.36977319610161064,0.393431661941245,0.9597720947414137,0.6645767546915504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004359330866918103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6455,0.51814566,1.1831573,0.74366496,0.40365475,0.37057686,0.39039016,0.96198984,0.66486663 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.59034e-07 -9.44455e-01 -1.64564e-05] (Cartesian), [-2.08211324e-07 -5.00008105e-01 -3.81539354e-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=3.6454981649926403,0.5181402636866737,1.1831467393533472,0.7563348341445835,0.9036509299928519,0.1294229348520548,0.8903863462794006,0.5380099483135319,0.16486281335415232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6454981649926403,0.5181402636866737,1.1831467393533472,0.7563348341445835,0.9036509299928519,0.1294229348520548,0.8903863462794006,0.5380099483135319,0.16486281335415232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004361680368645035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6043,0.51813112,1.1720168,0.74272229,0.40812235,0.37214713,0.38703924,0.96569836,0.66482733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60429e+00 -1.18089e-05 -4.22430e+00] (Cartesian), [-9.99993094e-01 -6.32353345e-06 -9.99997696e-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=3.6043148926129827,0.5181158738267679,1.172014615291283,0.742729196048884,0.40812465508194995,0.37215403837790406,0.38704154494985143,0.9657052647477959,0.6648296320711031 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.6043148926129827,0.5181158738267679,1.172014615291283,0.742729196048884,0.40812465508194995,0.37215403837790406,0.38704154494985143,0.9657052647477959,0.6648296320711031 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004362803142131248 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.5732,0.51760327,1.1510131,0.74136274,0.41476893,0.37509401,0.38291909,0.97257658,0.66390199 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.23052e-06 -1.84950e+00 -4.11279e+00] (Cartesian), [-2.30341560e-06 -9.99992182e-01 -9.99993115e-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=3.5731806219097746,0.5176101225090194,1.1510244661203097,0.7413604350375604,0.41477581832781873,0.37509171062514035,0.38292597388935956,0.9725742719727126,0.66390887373728 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=3.5731806219097746,0.5176101225090194,1.1510244661203097,0.7413604350375604,0.41477581832781873,0.37509171062514035,0.38292597388935956,0.9725742719727126,0.66390887373728 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 0.004320917879205245 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6068,0.48722979,1.2273489,0.68749166,0.33470386,0.33427001,0.44561271,0.013171429,0.6780527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80342e+00 -8.43111e-06 -3.44074e+00] (Cartesian), [-5.00007036e-01 -3.08632189e-06 -4.99996952e-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=5.606761106187905,0.4872271549320924,1.2273613613123184,0.18748462376947295,0.8347069040066253,0.8342629701104196,0.9456157565363323,0.5131643931365701,0.1780557430114409 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.606761106187905,0.4872271549320924,1.2273613613123184,0.18748462376947295,0.8347069040066253,0.8342629701104196,0.9456157565363323,0.5131643931365701,0.1780557430114409 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320865400627812 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6098,0.48707619,1.2276552,0.68733274,0.33463566,0.33422028,0.44567917,0.013345121,0.67816561 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80491 -1.3662 -3.44345] (Cartesian), [-0.50000311 -0.49999773 -0.49999975] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.609785064521328,0.4870796942792706,1.227659058760966,0.31266414463681214,0.3346359125076144,0.6657766066573452,0.44567941984609405,0.9866517654340359,0.6781658595436415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.609785064521328,0.4870796942792706,1.227659058760966,0.31266414463681214,0.3346359125076144,0.6657766066573452,0.44567941984609405,0.9866517654340359,0.6781658595436415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320794888906502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6128,0.48694056,1.2279611,0.68717581,0.33456932,0.33417172,0.44574641,0.013516651,0.67828027 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80640e+00 -2.88394e-06 -3.44615e+00] (Cartesian), [-4.99999004e-01 -1.05519454e-06 -5.00000324e-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=5.612811178372309,0.4869375349644171,1.227957846712662,0.18717680753083954,0.8345689925678064,0.834172718694943,0.9457460833090336,0.5135176470166058,0.17827994841588835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.612811178372309,0.4869375349644171,1.227957846712662,0.18717680753083954,0.8345689925678064,0.834172718694943,0.9457460833090336,0.5135176470166058,0.17827994841588835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043207066610790375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6158,0.48680509,1.2282667,0.6870206,0.33450465,0.33412425,0.44581448,0.013686371,0.67839664 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.61578 -1.3669 -6.8977 ] (Cartesian), [-0.99998893 -0.50000153 -0.99999953] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.615842188557011,0.4867999362323302,1.2282580200713538,0.3129904742363492,0.6654958101797728,0.6658868227753454,0.5541859866711678,0.9863247022895516,0.3216038265244525 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.615842188557011,0.4867999362323302,1.2282580200713538,0.3129904742363492,0.6654958101797728,0.6658868227753454,0.5541859866711678,0.9863247022895516,0.3216038265244525 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320600506528454 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6189,0.48666109,1.2285501,0.6868669,0.33444157,0.33407784,0.44588344,0.013854444,0.67851473 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80946 -1.36724 -3.45154] (Cartesian), [-0.50000351 -0.4999925 -0.49999649] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.618880519993154,0.4866665198678394,1.228559390721677,0.3131295819880928,0.3344450738662501,0.6659186512310646,0.44588694395289163,0.9861420431589885,0.6785182381895098 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.618880519993154,0.4866665198678394,1.228559390721677,0.3131295819880928,0.3344450738662501,0.6659186512310646,0.44588694395289163,0.9861420431589885,0.6785182381895098 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320476301289627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6219,0.4865437,1.2288728,0.68671457,0.33437999,0.33403245,0.44595334,0.014020971,0.67863461 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81094 -1.36766 -3.45431] (Cartesian), [-0.49999582 -0.50000799 -0.50000333] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.621927049680218,0.48653713227651035,1.2288622695231708,0.313289614353232,0.33437666469801375,0.6659717308617028,0.44595001181752103,0.9859832136177449,0.6786312855790992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.621927049680218,0.48653713227651035,1.2288622695231708,0.313289614353232,0.33437666469801375,0.6659717308617028,0.44595001181752103,0.9859832136177449,0.6786312855790992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320334080204863 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.625,0.48641778,1.2291556,0.68656343,0.33431988,0.33398807,0.44602423,0.014186156,0.67875633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.29114e-06 -1.36806e+00 -6.91398e+00] (Cartesian), [-1.47398500e-06 -5.00011592e-01 -9.99990784e-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=5.624982617353998,0.48641155992094287,1.2291671269531226,0.8134351008441358,0.8343290921508371,0.16601045881142706,0.9460334447389669,0.4858123695353236,0.178765546359124 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.624982617353998,0.48641155992094287,1.2291671269531226,0.8134351008441358,0.8343290921508371,0.16601045881142706,0.9460334447389669,0.4858123695353236,0.178765546359124 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004320174071596231 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.628,0.48630064,1.2294776,0.68641331,0.33426118,0.33394463,0.44609613,0.014350219,0.67887992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.81398 -1.36846 -3.45973] (Cartesian), [-0.4999922 -0.50001075 -0.49999413] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.62804774547229,0.4862896092200818,1.2294745183322897,0.3135944889704594,0.33426705092815245,0.6660631618319941,0.44610200007883805,0.985657576627951,0.6788857912518895 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.62804774547229,0.4862896092200818,1.2294745183322897,0.3135944889704594,0.33426705092815245,0.6660631618319941,0.44610200007883805,0.985657576627951,0.6788857912518895 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319995754241496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6311,0.48617499,1.2297952,0.68626407,0.33420385,0.33390215,0.44616911,0.014513225,0.67900544 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.63109e+00 -2.54494e-06 -1.29073e-05] (Cartesian), [-9.99994017e-01 -9.29593993e-07 -1.86385147e-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=5.631123690392612,0.4861711368758391,1.2297845638921598,0.6862700498209771,0.33420198150833347,0.33390813280628917,0.44616724412795805,0.014519207757518693,0.6790035772740575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.631123690392612,0.4861711368758391,1.2297845638921598,0.6862700498209771,0.33420198150833347,0.33390813280628917,0.44616724412795805,0.014519207757518693,0.6790035772740575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319798763302508 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6342,0.48604948,1.2300948,0.68611558,0.33414786,0.33386059,0.44624322,0.014675343,0.67913295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.8171 -1.36924 -3.46529] (Cartesian), [-0.49999901 -0.49998867 -0.4999964 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6342111342223,0.4860559848660064,1.230097650825952,0.3138854118590517,0.3341514601601001,0.6661403986846117,0.44624682144338035,0.9853256453945125,0.6791365482430347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6342111342223,0.4860559848660064,1.230097650825952,0.3138854118590517,0.3341514601601001,0.6661403986846117,0.44624682144338035,0.9853256453945125,0.6791365482430347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319582860481243 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6373,0.48594185,1.2304117,0.6859677,0.3340932,0.33381993,0.44631852,0.014836696,0.6792625 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.63729 -2.7394 -6.93619] (Cartesian), [-0.9999963 -0.99999362 -0.99999468] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.637310868913049,0.4859440148129775,1.2304141266734574,0.6859714037515148,0.3340985202637117,0.3338236329769855,0.44632384206594367,0.014840397990572907,0.6792678268932413 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.637310868913049,0.4859440148129775,1.2304141266734574,0.6859714037515148,0.3340985202637117,0.3338236329769855,0.44632384206594367,0.014840397990572907,0.6792678268932413 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319347605974247 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6404,0.48583434,1.230746,0.68582028,0.33403983,0.33378016,0.44639505,0.014997451,0.67939417 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.64039e+00 -2.74030e+00 -1.49845e-05] (Cartesian), [-9.99994017e-01 -9.99994279e-01 -2.15857014e-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=5.640423749344549,0.48583507171719087,1.230734452729248,0.6858262653850824,0.3340376714325419,0.33378614313338884,0.446392895108795,0.01500343441380192,0.6793920126820132 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.640423749344549,0.48583507171719087,1.230734452729248,0.6858262653850824,0.3340376714325419,0.33378614313338884,0.446392895108795,0.01500343441380192,0.6793920126820132 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004319092924829514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6436,0.48571834,1.2310405,0.6856732,0.33398773,0.33374126,0.44647287,0.015157736,0.67952799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82182 -1.37059 -3.47373] (Cartesian), [-0.50000794 -0.49998973 -0.499994 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6435503930671045,0.48572903864012573,1.231058970229383,0.314318856633788,0.3339937250220766,0.6662507969367817,0.44647887031885336,0.9848343251444427,0.6795339862358163 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6435503930671045,0.48572903864012573,1.231058970229383,0.314318856633788,0.3339937250220766,0.6662507969367817,0.44647887031885336,0.9848343251444427,0.6795339862358163 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318818174269419 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6467,0.48562877,1.2313918,0.68552631,0.33393689,0.33370324,0.44655204,0.01531771,0.67966404 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.12099e-06 -1.37111e+00 -1.28482e-05] (Cartesian), [-7.29806121e-07 -5.00007456e-01 -1.84779271e-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=5.646691474509487,0.4856258080159437,1.231388180325302,0.8144729585082544,0.8339350465960362,0.16629602779149288,0.9465501916625563,0.48468156020500497,0.17966219320204502 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.646691474509487,0.4856258080159437,1.231388180325302,0.8144729585082544,0.8339350465960362,0.16629602779149288,0.9465501916625563,0.48468156020500497,0.17966219320204502 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431852254202659 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6498,0.48552161,1.231725,0.68537949,0.33388733,0.33366609,0.44663263,0.015477474,0.6798024 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82488 -1.37154 -3.47948] (Cartesian), [-0.49999224 -0.49998835 -0.49999395] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.649847688053292,0.48552528470363665,1.2317224442413754,0.31462827028660767,0.3338933839707201,0.6663416734078573,0.44663867911453603,0.9845302866896597,0.6798084490398137 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.649847688053292,0.48552528470363665,1.2317224442413754,0.31462827028660767,0.3338933839707201,0.6663416734078573,0.44663867911453603,0.9845302866896597,0.6798084490398137 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004318205502258882 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.653,0.48542367,1.2320715,0.68523262,0.33383904,0.3336298,0.4467147,0.015637154,0.67994313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82649 -1.37204 -3.48246] (Cartesian), [-0.49999647 -0.49999079 -0.50000348] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.653019889358655,0.4854273662125919,1.2320620893449472,0.31477091284957437,0.3338355536771114,0.6663737316477183,0.4467112203879733,0.9843663744513325,0.6799396518902192 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.653019889358655,0.4854273662125919,1.2320620893449472,0.31477091284957437,0.3338355536771114,0.6663737316477183,0.4467112203879733,0.9843663744513325,0.6799396518902192 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317866275903388 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6562,0.48532584,1.2324175,0.68508554,0.33379201,0.33359437,0.44679833,0.015796892,0.68008633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.65620e+00 -2.74509e+00 -1.86552e-05] (Cartesian), [-9.99998458e-01 -9.99982213e-01 -2.67620938e-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=5.656208722776002,0.4853319534200896,1.2324076719594494,0.685087080450995,0.33378933726450066,0.33359591206891537,0.4467956575678387,0.01579843398257008,0.6800836552001246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.656208722776002,0.4853319534200896,1.2324076719594494,0.685087080450995,0.33378933726450066,0.33359591206891537,0.4467956575678387,0.01579843398257008,0.6800836552001246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317504357336893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6594,0.48524579,1.2327632,0.68493814,0.33374627,0.33355982,0.44688358,0.015956825,0.68023206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.82969 -1.37311 -3.48835] (Cartesian), [-0.49999693 -0.50000934 -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=5.659414722131272,0.4852389884786905,1.2327596252035335,0.31506493157393556,0.3337461237327042,0.6664432495534849,0.4468834368197139,0.9840462427433976,0.680231915962449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.659414722131272,0.4852389884786905,1.2327596252035335,0.31506493157393556,0.3337461237327042,0.6664432495534849,0.4468834368197139,0.9840462427433976,0.680231915962449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004317118799494123 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6626,0.48514817,1.2331261,0.68479025,0.33370182,0.33352614,0.44697054,0.016117128,0.68038042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83128 -1.3736 -3.49135] (Cartesian), [-0.49999307 -0.4999964 -0.49999964] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.662638497169571,0.48514835984979654,1.2331186293888832,0.3152166837401631,0.33370218110866334,0.666480787834709,0.44697089998420614,0.9838898027337961,0.6803807803912592 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.662638497169571,0.48514835984979654,1.2331186293888832,0.3152166837401631,0.33370218110866334,0.666480787834709,0.44697089998420614,0.9838898027337961,0.6803807803912592 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004316708409397227 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6659,0.48505974,1.2334845,0.68464175,0.3336587,0.33349336,0.4470593,0.016277911,0.6805315 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83296e+00 -1.95043e-06 -3.49441e+00] (Cartesian), [-5.00003464e-01 -7.09688007e-07 -5.00002897e-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=5.665880743534105,0.4850600115938422,1.2334851045840636,0.18463828416036732,0.8336558063278912,0.8334898923284608,0.9470564014946747,0.5162744464075886,0.18052860726212883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.665880743534105,0.4850600115938422,1.2334851045840636,0.18463828416036732,0.8336558063278912,0.8334898923284608,0.9470564014946747,0.5162744464075886,0.18052860726212883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431627218711091 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6691,0.48497998,1.2338643,0.68449249,0.33361694,0.33346147,0.44714995,0.016439314,0.68068542 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83453 -1.3747 -3.49744] (Cartesian), [-0.49999275 -0.50000258 -0.49999675] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.669142189807458,0.48497386898390765,1.2338595861025299,0.3155147575037023,0.33362018622559253,0.6665457791810456,0.447153194139315,0.9835679352436602,0.6806886655080873 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.669142189807458,0.48497386898390765,1.2338595861025299,0.3155147575037023,0.33362018622559253,0.6665457791810456,0.447153194139315,0.9835679352436602,0.6806886655080873 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004315809919683948 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6724,0.48489176,1.2342395,0.68434236,0.33357652,0.33343048,0.44724255,0.016601561,0.68084223 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.67239 -1.37525 -7.00108] (Cartesian), [-0.9999942 -0.5 -0.99999023] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.672422908906421,0.4848898012027341,1.234243017662086,0.8156634431248357,0.8335862878150779,0.16657532090232285,0.9472523150714895,0.48340424089266376,0.18085199394822493 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.672422908906421,0.4848898012027341,1.234243017662086,0.8156634431248357,0.8335862878150779,0.16657532090232285,0.9472523150714895,0.48340424089266376,0.18085199394822493 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004315317767616351 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6757,0.48480364,1.2346495,0.68419104,0.3335376,0.33340047,0.44733732,0.016764702,0.68100217 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83784 -1.37579 -3.50377] (Cartesian), [-0.49999603 -0.49998975 -0.50000628] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6757250182612715,0.48480791726771943,1.2346355568805616,0.31581292494342383,0.33353131726058316,0.6666034943138155,0.447331035273133,0.9832392640836163,0.6809958820242883 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6757250182612715,0.48480791726771943,1.2346355568805616,0.31581292494342383,0.33353131726058316,0.6666034943138155,0.447331035273133,0.9832392640836163,0.6809958820242883 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004314796960399158 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.679,0.48473323,1.2350414,0.68403853,0.33350015,0.33337141,0.44743424,0.016929008,0.68116523 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.67898e+00 -1.68979e-06 -7.01378e+00] (Cartesian), [-9.99988161e-01 -6.13845590e-07 -9.99991207e-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=5.67904723407949,0.48472800815714867,1.2350384466829964,0.6840503654368604,0.333508938417566,0.333383253533005,0.4474430327272789,0.016940847421054173,0.6811740244549831 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.67904723407949,0.48472800815714867,1.2350384466829964,0.6840503654368604,0.333508938417566,0.333383253533005,0.4474430327272789,0.016940847421054173,0.6811740244549831 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004314244836734132 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6824,0.48465437,1.2354463,0.6838846,0.33346424,0.33334335,0.44753349,0.017094619,0.6813316 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84120e+00 -7.20790e-06 -3.51014e+00] (Cartesian), [-5.00000791e-01 -2.61727505e-06 -4.99996973e-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=5.682391009387532,0.48465006296692714,1.2354522036654716,0.18388380409805416,0.8334672667815637,0.8333425582432299,0.9475365119576786,0.5170938280797206,0.18133462489873065 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.682391009387532,0.48465006296692714,1.2354522036654716,0.18388380409805416,0.8334672667815637,0.8333425582432299,0.9475365119576786,0.5170938280797206,0.18133462489873065 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313659169540186 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6858,0.48457561,1.2358683,0.68372906,0.33342997,0.33331625,0.4476352,0.017261659,0.68150144 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84292 -1.37761 -3.51345] (Cartesian), [-0.5000073 -0.50000905 -0.5000001 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.685756960287108,0.4845740281774036,1.2358774229237193,0.3162636358903126,0.3334298770625903,0.6666764503657474,0.44763510385987004,0.9827310384158237,0.6815013479866652 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.685756960287108,0.4845740281774036,1.2358774229237193,0.3162636358903126,0.3334298770625903,0.6666764503657474,0.44763510385987004,0.9827310384158237,0.6815013479866652 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004313038997987574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6891,0.48450546,1.2363291,0.6835717,0.3333974,0.33329024,0.44773951,0.017430514,0.68167487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84453 -1.3782 -3.51681] (Cartesian), [-0.49999249 -0.5000018 -0.50000285] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.689145465189378,0.48449984252898315,1.2363156982523598,0.3164358085427297,0.3333945444430846,0.6667172698422412,0.44773665607652946,0.9825769976063241,0.6816720162738736 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.689145465189378,0.48449984252898315,1.2363156982523598,0.3164358085427297,0.3333945444430846,0.6667172698422412,0.44773665607652946,0.9825769976063241,0.6816720162738736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431238188161483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6926,0.48441837,1.2367635,0.68341228,0.33336661,0.33326533,0.44784659,0.017601368,0.68185206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84632 -1.37879 -3.52021] (Cartesian), [-0.50000727 -0.49999084 -0.50000337] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.692557213999411,0.48442737118399337,1.2367679985794817,0.3165804444367315,0.3333632465695069,0.6667273976599519,0.4478432213992998,0.982391360161881,0.6818486933174412 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.692557213999411,0.48442737118399337,1.2367679985794817,0.3165804444367315,0.3333632465695069,0.6667273976599519,0.4478432213992998,0.982391360161881,0.6818486933174412 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00431168563962367 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.696,0.48435744,1.2372367,0.68325061,0.33333776,0.33324157,0.44795656,0.017774497,0.68203319 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.75501e-06 -1.96454e-06 -7.21413e-06] (Cartesian), [-6.59237218e-07 -7.12075686e-07 -1.02367537e-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=5.695992119812247,0.4843567304973985,1.2372353731338024,0.6832499459876575,0.33333673613971415,0.33324091473745465,0.44795553874227356,0.01777383775407082,0.6820321683698967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.695992119812247,0.4843567304973985,1.2372353731338024,0.6832499459876575,0.33333673613971415,0.33324091473745465,0.44795553874227356,0.01777383775407082,0.6820321683698967 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004310947226202394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.6995,0.4842881,1.2377051,0.68308637,0.33331094,0.33321901,0.44806967,0.017950161,0.68221847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.84977 -1.38011 -3.52714] (Cartesian), [-0.50000778 -0.5000083 -0.49999715] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.699451307366933,0.48428769997554344,1.2377191921031725,0.31690584778691244,0.3333137959529049,0.6667732070776768,0.4480725217378785,0.9820420582019371,0.6822213247552908 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.699451307366933,0.48428769997554344,1.2377191921031725,0.31690584778691244,0.3333137959529049,0.6667732070776768,0.4480725217378785,0.9820420582019371,0.6822213247552908 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043101639029015084 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7029,0.48422732,1.2382297,0.68291932,0.3332863,0.33319771,0.44818609,0.018128669,0.6824081 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85143e+00 -5.80514e-06 -3.53075e+00] (Cartesian), [-4.99993410e-01 -2.10218680e-06 -5.00000504e-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=5.702935165474725,0.48422026246878414,1.2382207901488436,0.1829259099642162,0.8332857968093621,0.833204296140964,0.9481855878463044,0.5181352589616648,0.18240759529795114 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.702935165474725,0.48422026246878414,1.2382207901488436,0.1829259099642162,0.8332857968093621,0.833204296140964,0.9481855878463044,0.5181352589616648,0.18240759529795114 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00430933243290843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7064,0.48415814,1.2387495,0.68274913,0.33326401,0.33317773,0.44830606,0.018310411,0.68260233 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85318 -1.3814 -3.5344 ] (Cartesian), [-0.49999266 -0.50000006 -0.49999915] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.706443745629075,0.4841543657245832,1.2387420878171433,0.3172582054488282,0.3332648663232385,0.6668296107775447,0.4483069163558009,0.9816969270806144,0.6826031838238238 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.706443745629075,0.4841543657245832,1.2387420878171433,0.3172582054488282,0.3332648663232385,0.6668296107775447,0.4483069163558009,0.9816969270806144,0.6826031838238238 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043084496976411495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.71,0.48408056,1.239282,0.68257542,0.33324428,0.33315917,0.44842978,0.01849587,0.68280135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.85501 -1.38204 -3.53816] (Cartesian), [-0.50000379 -0.49998848 -0.50000242] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.709976667028687,0.48409018854831803,1.239284523212269,0.3174207822604236,0.3332418531030459,0.6668370380939663,0.44842735650394916,0.981500335889048,0.6827989312016536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.709976667028687,0.48409018854831803,1.239284523212269,0.3174207822604236,0.3332418531030459,0.6668370380939663,0.44842735650394916,0.981500335889048,0.6827989312016536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004307510839068651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7135,0.48402905,1.239853,0.68239791,0.33322728,0.33314209,0.4485576,0.01868538,0.68300553 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71348 -2.7655 -7.08389] (Cartesian), [-0.99999026 -0.99999757 -0.99999415] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7135356697487145,0.48402720611953076,1.2398507448686489,0.6824076520124922,0.33323313645612274,0.33315182868890103,0.44856345347244986,0.0186951237651094,0.6830113867443963 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7135356697487145,0.48402720611953076,1.2398507448686489,0.6824076520124922,0.33323313645612274,0.33315182868890103,0.44856345347244986,0.0186951237651094,0.6830113867443963 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004306510533112039 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7171,0.48396915,1.2404541,0.68221622,0.33321327,0.33312657,0.44868991,0.018879415,0.6832152 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.71709e+00 -3.12578e-06 -1.43942e-05] (Cartesian), [-9.99994385e-01 -1.12970982e-06 -2.02970615e-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=5.717122102126033,0.48396509204093513,1.2404432403299803,0.6822218354750673,0.333211243623849,0.33313218392093136,0.4486878803482315,0.018885029864203595,0.6832131657368388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.717122102126033,0.48396509204093513,1.2404432403299803,0.6822218354750673,0.333211243623849,0.33313218392093136,0.4486878803482315,0.018885029864203595,0.6832131657368388 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0043054447546833794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7207,0.48390931,1.2410719,0.68202969,0.33320261,0.33311278,0.44882689,0.019078798,0.6834306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86034 -1.38415 -3.5499 ] (Cartesian), [-0.49999536 -0.5000021 -0.50000019] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.720733102896384,0.48390448013881615,1.2410642437032968,0.3179749504178846,0.3332024203245125,0.6668918637587096,0.4488266984638356,0.9809258434065748,0.6834304110924201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.720733102896384,0.48390448013881615,1.2410642437032968,0.3179749504178846,0.3332024203245125,0.6668918637587096,0.4488266984638356,0.9809258434065748,0.6834304110924201 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004304306966932335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7244,0.4838411,1.2417022,0.6818379,0.33319561,0.33310083,0.448969,0.019284032,0.68365216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46677e-05 -1.38485e+00 -7.10798e+00] (Cartesian), [-2.56232577e-06 -4.99998672e-01 -9.99990393e-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=5.724369699914606,0.48384494694986685,1.24171719455818,0.8181595396508223,0.8332052142685877,0.16689661095305985,0.9489786089505374,0.4807134052752744,0.18366176604285966 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.724369699914606,0.48384494694986685,1.24171719455818,0.8181595396508223,0.8332052142685877,0.16689661095305985,0.9489786089505374,0.4807134052752744,0.18366176604285966 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005074702008072871 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.728,0.48378142,1.2424057,0.68164011,0.33319264,0.33309085,0.44911669,0.019496292,0.68388025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86399 -1.38554 -3.55823] (Cartesian), [-0.49999526 -0.49998882 -0.49999425] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.728034290205128,0.48378585816736075,1.242405604325102,0.31836462532548104,0.33319838965937976,0.6669138856339389,0.449122440445175,0.9805084470157726,0.6838860073001234 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.728034290205128,0.48378585816736075,1.242405604325102,0.31836462532548104,0.33319838965937976,0.6669138856339389,0.449122440445175,0.9805084470157726,0.6838860073001234 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005074138415033774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7317,0.48373083,1.243139,0.68143584,0.33319423,0.33308303,0.44927057,0.019715878,0.68411565 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.73169 -1.3863 -7.1253 ] (Cartesian), [-0.99999487 -0.50000085 -0.99999997] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.731719394845662,0.48372837314095757,1.243134869374064,0.3185692921293266,0.6668057997003984,0.6669221024463059,0.5507294660829056,0.9802892503167131,0.3158843807657834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.731719394845662,0.48372837314095757,1.243134869374064,0.3185692921293266,0.6668057997003984,0.6669221024463059,0.5507294660829056,0.9802892503167131,0.3158843807657834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005073553395707761 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7354,0.4836803,1.2439237,0.681224,0.33320093,0.33307752,0.44943118,0.019944721,0.68435875 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86769e+00 -9.58854e-06 -3.56722e+00] (Cartesian), [-4.99995609e-01 -3.45649854e-06 -5.00005910e-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=5.7354303721236315,0.48367105142841266,1.2439093863040558,0.1812283952560858,0.8331950231456857,0.8330819157801646,0.9494252717235416,0.5199491127688349,0.18435283893812415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7354303721236315,0.48367105142841266,1.2439093863040558,0.1812283952560858,0.8331950231456857,0.8330819157801646,0.9494252717235416,0.5199491127688349,0.18435283893812415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005072944389694816 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7392,0.48360399,1.2447205,0.68100382,0.33321332,0.33307463,0.44959923,0.020183752,0.68461005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.86961 -1.38774 -3.57183] (Cartesian), [-0.50000457 -0.4999893 -0.49999416] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.739167552347884,0.48361358060539567,1.2447351299254286,0.3189916063902416,0.33321916060091183,0.6669207998757365,0.449605072626285,0.9798116789015863,0.6846158941709812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.739167552347884,0.48361358060539567,1.2447351299254286,0.3189916063902416,0.33321916060091183,0.6669207998757365,0.449605072626285,0.9798116789015863,0.6846158941709812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005072302185210359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7429,0.48355361,1.245625,0.68077404,0.33323232,0.33307456,0.44977562,0.020434988,0.68487061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87144 -2.77699 -3.57675] (Cartesian), [-0.49999601 -0.9999868 -0.49999961] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.74292586090438,0.48355606742828106,1.2456204039951295,0.1807780363513849,0.833232708823975,0.833078555807788,0.9497760098768022,0.520438980542967,0.18487100365407017 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.74292586090438,0.48355606742828106,1.2456204039951295,0.1807780363513849,0.833232708823975,0.833078555807788,0.9497760098768022,0.520438980542967,0.18487100365407017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005071618796843519 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7467,0.48349488,1.2465763,0.68053332,0.33325888,0.33307766,0.44996135,0.020700435,0.68514129 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87335 -1.38925 -3.58185] (Cartesian), [-0.49999959 -0.49999645 -0.50000043] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.746704701747131,0.4834979133371097,1.2465742074333008,0.3194670876773016,0.333258447678058,0.6669227514022555,0.44996092255781583,0.9792999740798363,0.6851408570003503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.746704701747131,0.4834979133371097,1.2465742074333008,0.3194670876773016,0.333258447678058,0.6669227514022555,0.44996092255781583,0.9792999740798363,0.6851408570003503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005070882863193557 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7505,0.48343622,1.2476133,0.68027998,0.33329423,0.3330843,0.45015768,0.020982768,0.68542322 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.75050e+00 -1.39000e+00 -1.16665e-05] (Cartesian), [-9.99999809e-01 -4.99997507e-01 -1.62613526e-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=5.750501098290539,0.48343854092132144,1.2476082186883066,0.8197202084455226,0.8332925994425406,0.1669158955704173,0.9501560585175741,0.4790174224998829,0.18542159019528848 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.750501098290539,0.48343854092132144,1.2476082186883066,0.8197202084455226,0.8332925994425406,0.1669158955704173,0.9501560585175741,0.4790174224998829,0.18542159019528848 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005070079659018471 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7543,0.48337765,1.2487357,0.68001194,0.33333993,0.33309495,0.4503662,0.021285433,0.68571785 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.75429 -2.7815 -7.18559] (Cartesian), [-0.99999629 -0.99999904 -0.99999549] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.754311333118205,0.4833771619776642,1.2487371663277367,0.6800156428347468,0.33334443895880383,0.3330986564549132,0.4503707135552468,0.02128913990643322,0.6857223586250005 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.754311333118205,0.4833771619776642,1.2487371663277367,0.6800156428347468,0.33334443895880383,0.3330986564549132,0.4503707135552468,0.02128913990643322,0.6857223586250005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005069190719823814 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7581,0.48331915,1.2499783,0.67972658,0.33339795,0.3331102,0.45058889,0.021612714,0.68602697 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.87904 -1.39151 -3.59873] (Cartesian), [-0.49999564 -0.50000748 -0.49999402] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.758130242292992,0.4833128526269531,1.2499797238601187,0.32027778658140793,0.3334039291095634,0.6668941673182747,0.45059486502319746,0.9783916490603599,0.6860329485965551 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.758130242292992,0.4833128526269531,1.2499797238601187,0.32027778658140793,0.3334039291095634,0.6668941673182747,0.45059486502319746,0.9783916490603599,0.6860329485965551 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00506818953718995 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7619,0.48324337,1.2513754,0.67942046,0.33347094,0.33313078,0.45082831,0.021970658,0.68635288 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88093 -1.39219 -3.60516] (Cartesian), [-0.49999222 -0.4999913 -0.50000257] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.761949673427117,0.4832441485751361,1.2513616670872545,0.32058732322327255,0.33346836965589466,0.6668770033610611,0.450825743423068,0.9780371234078267,0.6863503143041982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.761949673427117,0.4832441485751361,1.2513616670872545,0.32058732322327255,0.33346836965589466,0.6668770033610611,0.450825743423068,0.9780371234078267,0.6863503143041982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005067041570999553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7658,0.48315932,1.2529051,0.67908908,0.3335624,0.33315765,0.45108799,0.022367122,0.68669877 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88292 -1.39289 -3.61199] (Cartesian), [-0.50000702 -0.49998957 -0.4999975 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.765759099413092,0.4831693588738418,1.252916750761546,0.32090390100880173,0.33356490367874914,0.6668353340179198,0.4510904905442734,0.9776258623510603,0.6867012677363011 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.765759099413092,0.4831693588738418,1.252916750761546,0.32090390100880173,0.33356490367874914,0.6668353340179198,0.4510904905442734,0.9776258623510603,0.6867012677363011 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005065696564160466 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7695,0.48309212,1.2547014,0.67872616,0.33367726,0.3331921,0.45137277,0.022813424,0.68706897 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88473e+00 -3.89287e-06 -3.61950e+00] (Cartesian), [-4.99992883e-01 -1.39670342e-06 -4.99999531e-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=5.769542121364295,0.4830858942090337,1.2546934629190536,0.1787332811971074,0.8336777315735122,0.833199211948656,0.9513732434065618,0.5228205408906601,0.1870694369538688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.769542121364295,0.4830858942090337,1.2546934629190536,0.1787332811971074,0.8336777315735122,0.833199211948656,0.9513732434065618,0.5228205408906601,0.1870694369538688 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050640810117748335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7733,0.482982,1.2567509,0.67832255,0.33382274,0.33323591,0.45168986,0.023326127,0.68746997 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88666 -1.39419 -3.62778] (Cartesian), [-0.50000401 -0.49999031 -0.49999459] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7732737549728945,0.4829900964248244,1.2567632852709616,0.32167344877403403,0.33382815143876843,0.6667600830265625,0.4516952698049199,0.9766698681391888,0.6874753795379078 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1. 0. 0.] [0. 1. 0.] [0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7732737549728945,0.4829900964248244,1.2567632852709616,0.32167344877403403,0.33382815143876843,0.6667600830265625,0.4516952698049199,0.9766698681391888,0.6874753795379078 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005062079181343083 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7769,0.48287144,1.2592394,0.67786409,0.33401013,0.33329182,0.45205047,0.023931197,0.68791188 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88845 -1.39474 -3.63724] (Cartesian), [-0.49999901 -0.49999015 -0.49999765] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.776911409203457,0.4828765378166853,1.2592393611405202,0.3221368957890307,0.33401248756610347,0.6667091723933716,0.4520528200924434,0.9760697903421174,0.6879142372314848 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. 0. 0.] [ 0. 1. 0.] [ 0. 0. -1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.776911409203457,0.4828765378166853,1.2592393611405202,0.3221368957890307,0.33401248756610347,0.6667091723933716,0.4520528200924434,0.9760697903421174,0.6879142372314848 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0050558195916922 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7804,0.48273476,1.2623175,0.67732668,0.33425884,0.33336404,0.45247436,0.024672343,0.68841299 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.75767e-06 -1.39520e+00 -1.25739e-05] (Cartesian), [-1.34206826e-06 -4.99999339e-01 -1.72323814e-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=5.780384094507821,0.4827367252859355,1.2623157644141427,0.8226719801390336,0.8342571167542521,0.16663461317785266,0.9524726364884639,0.47532631496579203,0.18841126888717907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.780384094507821,0.4827367252859355,1.2623157644141427,0.8226719801390336,0.8342571167542521,0.16663461317785266,0.9524726364884639,0.47532631496579203,0.18841126888717907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005045512039044684 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7835,0.48256246,1.2664131,0.67666147,0.33460915,0.3334607,0.45300222,0.025639929,0.68901219 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89174 -1.39546 -3.66216] (Cartesian), [-0.49999711 -0.50000856 -0.50000288] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.78351337678778,0.4825565431929794,1.266406317144127,0.3233414134588011,0.33460627506892493,0.6665421823441802,0.45299934313971413,0.9743629562213405,0.6890093184250465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.78351337678778,0.4825565431929794,1.266406317144127,0.3233414134588011,0.33460627506892493,0.6665421823441802,0.45299934313971413,0.9743629562213405,0.6890093184250465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005030464798164226 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7858,0.4823015,1.272633,0.67573619,0.33516877,0.33360172,0.4537472,0.027074106,0.68981857 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89289 -1.39525 -3.6816 ] (Cartesian), [-0.4999961 -0.49999677 -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=5.785825096067927,0.4823025235928905,1.2726290788053327,0.3242677067743225,0.33516940011305296,0.6664021787214056,0.45374783182695877,0.9729297906728631,0.6898192000358367 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.785825096067927,0.4823025235928905,1.2726290788053327,0.3242677067743225,0.33516940011305296,0.6664021787214056,0.45374783182695877,0.9729297906728631,0.6898192000358367 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004181329769446105 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.7601,0.48335966,1.3205326,0.67057433,0.33947488,0.33380245,0.45848436,0.035319606,0.69498246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.88006 -1.39211 -3.8032 ] (Cartesian), [-0.50000293 -0.5000118 -0.5 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.760086297363015,0.48335288152110156,1.3205357647662603,0.3294227475821607,0.3394748775156309,0.6661946215591437,0.4584843531129308,0.9646774688125943,0.6949824564551568 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.760086297363015,0.48335288152110156,1.3205357647662603,0.3294227475821607,0.3394748775156309,0.6661946215591437,0.4584843531129308,0.9646774688125943,0.6949824564551568 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038589233062723354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.9374,0.47716172,1.3297908,0.65997504,0.34837976,0.33968359,0.47843611,0.060275287,0.71053546 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79331e-05 -1.41654e+00 -9.12564e-06] (Cartesian), [-3.02038400e-06 -4.99992231e-01 -1.15580576e-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=5.93735764289641,0.47716917040328377,1.3297967529035244,0.8400219395414457,0.848378599911815,0.16031339139399337,0.9784349524452798,0.4397216927799099,0.21053430301194243 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 0. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_oP12_62_c_2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_oP12_62_c_2c --params=5.93735764289641,0.47716917040328377,1.3297967529035244,0.8400219395414457,0.848378599911815,0.16031339139399337,0.9784349524452798,0.4397216927799099,0.21053430301194243 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