INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.538121758749462,0.3877563551917624,0.4154734852295739,81.18035129968733,0.4337742669655106,0.6217189916333896,0.8093066066300516,0.9221334047350043,0.09903708677079326,0.07923534265689725,0.5921791180292215,0.715081785610991,0.09789291683697014,0.7046093334182213 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0024832023762508815 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.test_driver.core:The configuration you provided has a maximum stress component 9.625651999340231e-05 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.538121758749462,0.3877563551917624,0.4154734852295739,81.18035129968733,0.4337742669655106,0.6217189916333896,0.8093066066300516,0.9221334047350043,0.09903708677079326,0.07923534265689725,0.5921791180292215,0.715081785610991,0.09789291683697014,0.7046093334182213 --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 0.0038065277732572092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5332,0.38765477,0.41542677,81.172,0.56629967,0.87828387,0.30935765,0.077843708,0.90095435,0.079289095,0.40784774,0.78491279,0.59783534,0.29544353 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67514e-01 1.23273e-07 -2.36722e+00] (Cartesian), [-1.87844371e-06 -1.82329897e-06 -4.99990408e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.533165348732908,0.38765494750335633,0.4154317150721313,81.17196495809708,0.5662996941371388,0.37828202274113565,0.8093576759886335,0.07785329957333875,0.9009524943931919,0.07928912221552534,0.40785733289108395,0.28491093422921887,0.09783537044285923,0.2954531178587081 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.03463300e-07 -1.00000053e+00 -2.69376839e-08] [-1.00000068e+00 -1.03463300e-07 -4.98762074e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.533165348732908,0.38765494750335633,0.4154317150721313,81.17196495809708,0.5662996941371388,0.37828202274113565,0.8093576759886335,0.07785329957333875,0.9009524943931919,0.07928912221552534,0.40785733289108395,0.28491093422921887,0.09783537044285923,0.2954531178587081 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038064646619571127 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5326,0.38764025,0.41542237,81.1709,0.56630903,0.87828356,0.30936353,0.077841511,0.90095229,0.079295772,0.40785135,0.78491129,0.59782557,0.29545308 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67516e-01 -9.50415e-08 -2.36707e+00] (Cartesian), [-1.85773863e-06 -1.90025796e-06 -4.99990578e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.532564817266774,0.38764204927364027,0.41542754564549583,81.17087423121977,0.5663090064077096,0.378281676192461,0.8093635077074561,0.07785093363551399,0.9009504060907392,0.079295750467413,0.40786077088041406,0.28490941131157643,0.09782554571087315,0.2954624998757369 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.55590337e-07 -1.00000041e+00 -4.26832213e-08] [-1.00000004e+00 2.55590337e-07 1.39897797e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.532564817266774,0.38764204927364027,0.41542754564549583,81.17087423121977,0.5663090064077096,0.378281676192461,0.8093635077074561,0.07785093363551399,0.9009504060907392,0.079295750467413,0.40786077088041406,0.28490941131157643,0.09782554571087315,0.2954624998757369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038063944153528006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5319,0.3876291,0.41542157,81.1697,0.56631939,0.87828324,0.30937027,0.07783905,0.90094997,0.079303326,0.40785535,0.78490963,0.59781476,0.29546383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35006e-01 2.66623e-07 -4.73387e+00] (Cartesian), [-3.73619628e-07 -2.54327308e-07 -9.99995263e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531890603043445,0.3876275246364584,0.4154230189224583,81.16965613605859,0.43368067224368834,0.621716443351279,0.8093703300531381,0.9221656869583235,0.09904971382704097,0.07930338607582041,0.5921493862394653,0.7150900607093527,0.09781481724523317,0.7045409038429473 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.97375623e-18 3.59983079e-18] [ 0.00000000e+00 1.00000000e+00 1.49316318e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531890603043445,0.3876275246364584,0.4154230189224583,81.16965613605859,0.43368067224368834,0.621716443351279,0.8093703300531381,0.9221656869583235,0.09904971382704097,0.07930338607582041,0.5921493862394653,0.7150900607093527,0.09781481724523317,0.7045409038429473 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003806315912524282 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5311,0.38761263,0.4154157,81.1683,0.56633107,0.87828286,0.30937776,0.077836295,0.90094738,0.079311858,0.40785999,0.78490774,0.5978026,0.29547587 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18986e+01 -4.06221e-09 -2.36781e+00] (Cartesian), [-0.99999727 -0.99999727 -0.4999915 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531133304268472,0.3876113369225974,0.4154179848805496,81.16830300642293,0.5663310666551984,0.3782855929687321,0.8093777559385343,0.07784479134148392,0.9009501090648202,0.07931185679072444,0.4078684890790607,0.2849104731887797,0.09780260066558574,0.29548436213318086 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.28801698e-07 1.00000037e+00 8.71417328e-09] [ 1.00000070e+00 2.28801698e-07 5.94617691e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.531133304268472,0.3876113369225974,0.4154179848805496,81.16830300642293,0.5663310666551984,0.3782855929687321,0.8093777559385343,0.07784479134148392,0.9009501090648202,0.07931185679072444,0.4078684890790607,0.2849104731887797,0.09780260066558574,0.29548436213318086 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038062278247985738 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5303,0.38759616,0.41540983,81.1668,0.56634418,0.87828245,0.30938616,0.077833225,0.90094447,0.079321362,0.40786513,0.78490563,0.59778895,0.29548938 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35016e-01 4.95682e-07 -4.73305e+00] (Cartesian), [-9.61138961e-07 -7.39310624e-07 -9.99991198e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530284936449515,0.3875931393480957,0.41541233344176454,81.16678498286775,0.43365593159278804,0.6217166957538611,0.8093862715794438,0.922175576931723,0.09905467993828165,0.07932147245413572,0.5921436742709563,0.7150935152161024,0.09778906032299031,0.7045194246501565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.20288830e-17 2.03622291e-17] [ 0.00000000e+00 1.00000000e+00 -9.93649628e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.530284936449515,0.3875931393480957,0.41541233344176454,81.16678498286775,0.43365593159278804,0.6217166957538611,0.8093862715794438,0.922175576931723,0.09905467993828165,0.07932147245413572,0.5921436742709563,0.7150935152161024,0.09778906032299031,0.7045194246501565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003806129283510409 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5293,0.38757774,0.41541117,81.1651,0.56635888,0.87828201,0.30939558,0.077829785,0.90094122,0.079332019,0.40787089,0.78490327,0.59777363,0.29550453 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15293e+01 -5.54266e-07 -1.42450e-03] (Cartesian), [-9.99996481e-01 -9.99996729e-01 -7.20144388e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.529333936406658,0.3875727429401533,0.4154060106811869,81.16508665185621,0.43364099848094073,0.3782854071895023,0.1906042938027328,0.07782258317250879,0.9009446150051204,0.9206678565716939,0.4078636867596539,0.2849066687449131,0.9022262417450165,0.29549733168033465 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.44407464e-09 1.00000009e+00 6.22290704e-09] [ 1.00000008e+00 -8.44407450e-09 4.34936291e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.529333936406658,0.3875727429401533,0.4154060106811869,81.16508665185621,0.43364099848094073,0.3782854071895023,0.1906042938027328,0.07782258317250879,0.9009446150051204,0.9206678565716939,0.4078636867596539,0.2849066687449131,0.9022262417450165,0.29549733168033465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003806019111303472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5283,0.38755064,0.41539516,81.1632,0.56637535,0.87828153,0.30940614,0.077825936,0.90093758,0.079343974,0.40787736,0.78490063,0.59775646,0.29552153 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67525e-01 2.64894e-07 -2.36601e+00] (Cartesian), [-1.77134409e-06 -1.65276436e-06 -4.99992997e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.528267979881848,0.3875498899236082,0.4153989438249961,81.16318746786827,0.5663754096045701,0.37827981823403145,0.8094062006041278,0.07783293887771103,0.9009358719521512,0.07934403346974309,0.4078843649342352,0.28489891297870074,0.09775651986531149,0.2955285364309106 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.31360805e-16 -2.63815255e-17] [ 0.00000000e+00 1.00000000e+00 1.52518380e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.528267979881848,0.3875498899236082,0.4153989438249961,81.16318746786827,0.5663754096045701,0.37827981823403145,0.8094062006041278,0.07783293887771103,0.9009358719521512,0.07934403346974309,0.4078843649342352,0.28489891297870074,0.09775651986531149,0.2955285364309106 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038058960930094396 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5271,0.38752158,0.41538635,81.1611,0.56639381,0.878281,0.30941796,0.077821616,0.90093352,0.079357385,0.40788461,0.78489765,0.59773718,0.29554061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67523e-01 -2.66599e-07 -2.36570e+00] (Cartesian), [-1.45406710e-06 -1.57343031e-06 -4.99990360e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.527073492643051,0.3875242985141379,0.4153910384688291,81.16106594618974,0.5663937524037979,0.37827949020347584,0.8094178987957814,0.07783125618876996,0.9009320088815365,0.07935732578352384,0.4078942540848005,0.2848961350082697,0.09773711930479209,0.29555024922461604 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.48001605e-16 -2.98640889e-18] [ 0.00000000e+00 -1.00000000e+00 -3.58160302e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.527073492643051,0.3875242985141379,0.4153910384688291,81.16106594618974,0.5663937524037979,0.37827949020347584,0.8094178987957814,0.07783125618876996,0.9009320088815365,0.07935732578352384,0.4078942540848005,0.2848961350082697,0.09773711930479209,0.29555024922461604 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00380575872744335 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5257,0.38749924,0.41538475,81.1587,0.56641449,0.87828044,0.3094312,0.077816794,0.90092898,0.079372408,0.40789276,0.78489431,0.59771557,0.29556201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18932e+01 -3.59407e-07 -2.36742e+00] (Cartesian), [-0.99999523 -0.99999539 -0.50000551] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.525735161418172,0.38749564340597276,0.41538221663479896,81.1586960463275,0.5664144122986623,0.6217242480142477,0.19056871666762973,0.9221776941814892,0.09907570748883465,0.920627511302714,0.5921017268404039,0.7151103770961758,0.902284353632216,0.7044324801069395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.06727002e-17 4.57636313e-18] [0.00000000e+00 1.00000000e+00 4.57636313e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.525735161418172,0.38749564340597276,0.41538221663479896,81.1586960463275,0.5664144122986623,0.6217242480142477,0.19056871666762973,0.9221776941814892,0.09907570748883465,0.920627511302714,0.5921017268404039,0.7151103770961758,0.902284353632216,0.7044324801069395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003805605171711658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5242,0.3874629,0.4153694,81.156,0.56643766,0.87827984,0.30944606,0.077811387,0.90092391,0.079389248,0.40790191,0.78489057,0.59769133,0.29558599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18917e+01 -2.78581e-07 -2.36722e+00] (Cartesian), [-0.99999593 -0.99999605 -0.49999033] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5242360602163,0.38746353556285146,0.41537236033303737,81.15604836410587,0.5664375999883955,0.3782838503952932,0.8094459949909791,0.07782105275432372,0.900927920770143,0.07938918538273439,0.40791157083283447,0.28489458032505355,0.09769126364375863,0.29559565144894284 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.93504015e-07 -1.00000010e+00 1.21392024e-08] [-1.00000054e+00 -2.93504015e-07 -5.30481353e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5242360602163,0.38746353556285146,0.41537236033303737,81.15604836410587,0.5664375999883955,0.3782838503952932,0.8094459949909791,0.07782105275432372,0.900927920770143,0.07938918538273439,0.40791157083283447,0.28489458032505355,0.09769126364375863,0.29559565144894284 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003805433633654957 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5226,0.38742992,0.41535764,81.1531,0.56646362,0.87827921,0.3094627,0.077805327,0.90091826,0.079408144,0.40791218,0.78488638,0.59766416,0.29561284 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35057e-01 5.68702e-07 -4.72920e+00] (Cartesian), [-2.17849307e-06 -1.92370718e-06 -9.99990660e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.52255715065628,0.3874275427302086,0.4153613521791504,81.15309028215488,0.43353650630455376,0.6217187418658399,0.8094628321288377,0.9222040129005404,0.099079690057571,0.07940827155202933,0.5920971555330761,0.7151115667863199,0.09766428719965548,0.7043964968187042 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.13481013e-17 1.46787342e-17] [ 0.00000000e+00 1.00000000e+00 -1.05473211e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.52255715065628,0.3874275427302086,0.4153613521791504,81.15309028215488,0.43353650630455376,0.6217187418658399,0.8094628321288377,0.9222040129005404,0.099079690057571,0.07940827155202933,0.5920971555330761,0.7151115667863199,0.09766428719965548,0.7043964968187042 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038052428226265484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5207,0.38738966,0.41534803,81.1498,0.56649267,0.87827854,0.30948132,0.077798566,0.90091195,0.079429303,0.40792371,0.78488167,0.59763369,0.29564299 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35055e-01 4.29467e-07 -4.72830e+00] (Cartesian), [-1.07126468e-06 -8.78806507e-07 -9.99997811e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.520677436640272,0.38738733125821395,0.4153490972342978,81.1497972300687,0.4335074281184461,0.621720485684786,0.809481416734275,0.9222036230075426,0.09908707485089341,0.07942939932409851,0.5920784779642487,0.7151173514166895,0.09763378420253235,0.7043591983711266 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.70174053e-17 -5.59336261e-17] [ 0.00000000e+00 -1.00000000e+00 1.59815259e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.520677436640272,0.38738733125821395,0.4153490972342978,81.1497972300687,0.4335074281184461,0.621720485684786,0.809481416734275,0.9222036230075426,0.09908707485089341,0.07942939932409851,0.5920784779642487,0.7151173514166895,0.09763378420253235,0.7043591983711266 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038050301954547297 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5186,0.38733874,0.41533693,81.1461,0.5665252,0.87827785,0.30950215,0.077790992,0.90090493,0.079453034,0.40793665,0.7848764,0.59759952,0.29567677 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53476e-05 3.87514e-07 -1.48637e-05] (Cartesian), [-1.21867654e-06 -1.04496697e-06 -3.14349635e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.518573414286916,0.38734232232695254,0.41533543381591453,81.14612673150424,0.43347488975081994,0.3782767150349762,0.1904979388949631,0.07778784882093537,0.9009037985471073,0.9205470523929077,0.4079335046513528,0.2848752633254543,0.902400570675153,0.2956736252835843 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.86374169e-17 -1.44897999e-17] [ 0.00000000e+00 1.00000000e+00 1.01106528e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.518573414286916,0.38734232232695254,0.41533543381591453,81.14612673150424,0.43347488975081994,0.3782767150349762,0.1904979388949631,0.07778784882093537,0.9009037985471073,0.9205470523929077,0.4079335046513528,0.2848752633254543,0.902400570675153,0.2956736252835843 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038047933971529896 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5162,0.38728921,0.41531929,81.142,0.56656155,0.87827717,0.30952549,0.077782769,0.90089708,0.079479568,0.40795137,0.78487052,0.5975614,0.29571466 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22512e+01 -4.35273e-07 -4.72959e+00] (Cartesian), [-0.99999398 -0.99999417 -0.99999384] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.51621805330428,0.3872920153220395,0.4153203535646716,81.14204399695075,0.43343834892597877,0.6217287553238633,0.8095253960516797,0.922223390761737,0.09910884533770714,0.07947947054574123,0.5920547854879392,0.7151354056049091,0.09756130635443368,0.7042915012703039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.55053685e-16 2.92736978e-17] [ 0.00000000e+00 1.00000000e+00 -4.16158023e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.51621805330428,0.3872920153220395,0.4153203535646716,81.14204399695075,0.43343834892597877,0.6217287553238633,0.8095253960516797,0.922223390761737,0.09910884533770714,0.07947947054574123,0.5920547854879392,0.7151354056049091,0.09756130635443368,0.7042915012703039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038045305680252045 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5136,0.3872377,0.41530017,81.1375,0.56660225,0.87827648,0.30955157,0.077773374,0.90088839,0.079509338,0.40796773,0.78486389,0.59751851,0.2957571 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67536e-01 3.08833e-07 -2.36236e+00] (Cartesian), [-1.12608515e-06 -9.87547550e-07 -4.99992038e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.513584463208321,0.38723578156372884,0.41530348536258427,81.13750609052055,0.5666023218283947,0.37827542502954614,0.8095516364692141,0.07778133628740913,0.9008873297142126,0.0795094069194272,0.40797569106697895,0.28486283067813756,0.09751858142509327,0.29576505738415837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.11101197e-17 3.66601235e-17] [ 0.00000000e+00 -1.00000000e+00 -4.31875920e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.513584463208321,0.38723578156372884,0.41530348536258427,81.13750609052055,0.5666023218283947,0.37827542502954614,0.8095516364692141,0.07778133628740913,0.9008873297142126,0.0795094069194272,0.40797569106697895,0.28486283067813756,0.09751858142509327,0.29576505738415837 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038042388266596857 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5106,0.38717356,0.41528678,81.1325,0.56664775,0.87827582,0.30958072,0.07776292,0.90087874,0.079542668,0.40798612,0.78485645,0.59747047,0.29580464 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18781e+01 1.10519e-07 -2.36608e+00] (Cartesian), [-0.99999386 -0.99999381 -0.50000156] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.510639407189416,0.38717297737181444,0.4152847986817619,81.13246924271063,0.566647779548382,0.621730340208337,0.19041930583203218,0.9222355182619344,0.0991274267453246,0.9204573563635512,0.5920123213675994,0.7151497147576658,0.902529559473314,0.7041937970389198 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.40716110e-18 -1.09604245e-17] [ 0.00000000e+00 1.00000000e+00 1.93037616e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.510639407189416,0.38717297737181444,0.4152847986817619,81.13246924271063,0.566647779548382,0.621730340208337,0.19041930583203218,0.9222355182619344,0.0991274267453246,0.9204573563635512,0.5920123213675994,0.7151497147576658,0.902529559473314,0.7041937970389198 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003803915228079482 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5073,0.3871021,0.41526683,81.1269,0.5666986,0.87827517,0.30961337,0.077751302,0.90086808,0.079579926,0.40800671,0.78484805,0.59741666,0.29585792 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18748e+01 2.98960e-07 -2.36579e+00] (Cartesian), [-0.99999319 -0.99999305 -0.50000327] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.507346053357747,0.3871028574128466,0.4152642714119233,81.12690002053324,0.5666986713612321,0.6217317060010628,0.190386695469051,0.9222454263483963,0.09913880390207197,0.9204201407135787,0.5919900210753273,0.7151588251565424,0.9025834024414879,0.7041388072651931 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.79486072e-17 -2.96629451e-17] [ 0.00000000e+00 -1.00000000e+00 -1.57851572e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.507346053357747,0.3871028574128466,0.4152642714119233,81.12690002053324,0.5666986713612321,0.6217317060010628,0.190386695469051,0.9222454263483963,0.09913880390207197,0.9204201407135787,0.5919900210753273,0.7151588251565424,0.9025834024414879,0.7041388072651931 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038035577709901454 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5037,0.38702331,0.41524031,81.1207,0.56675543,0.8782747,0.30964975,0.077738308,0.90085624,0.079621718,0.40802992,0.7848387,0.59735634,0.29591756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43590e-05 -1.97114e-08 -3.49321e-07] (Cartesian), [-1.23914659e-06 -1.24800126e-06 -7.25650801e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.503668186094355,0.3870246486484,0.4152414282185462,81.12073257880965,0.4332445639739144,0.6217240555234473,0.809649747442027,0.922261619590256,0.09914251250931949,0.07962171347507796,0.5919700101372571,0.7151600593231562,0.09735633489096943,0.7040823626953154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.89292209e-16 8.69438761e-18] [ 0.00000000e+00 -1.00000000e+00 -1.90495460e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.503668186094355,0.3870246486484,0.4152414282185462,81.12073257880965,0.4332445639739144,0.6217240555234473,0.809649747442027,0.922261619590256,0.09914251250931949,0.07962171347507796,0.5919700101372571,0.7151600593231562,0.09735633489096943,0.7040823626953154 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003803162979362696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4996,0.3869352,0.41521444,81.1139,0.56681889,0.8782744,0.30969035,0.077723902,0.90084317,0.079668489,0.40805605,0.7848282,0.59728879,0.29598436 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35077e-01 -1.12537e-07 -4.71788e+00] (Cartesian), [-1.64811461e-06 -1.69869746e-06 -9.99998899e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.499561843170165,0.38693748418211754,0.415216153745295,81.11391318831548,0.4331810813097514,0.6217239250057469,0.8096903272353257,0.9222771987150786,0.0991551555273198,0.07966846413261484,0.5919450504757977,0.7151701225929441,0.09728876563907178,0.7040167432937721 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.23278984e-17 1.69497100e-17] [ 0.00000000e+00 -1.00000000e+00 -2.14787195e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.499561843170165,0.38693748418211754,0.415216153745295,81.11391318831548,0.4331810813097514,0.6217239250057469,0.8096903272353257,0.9222771987150786,0.0991551555273198,0.07966846413261484,0.5919450504757977,0.7151701225929441,0.09728876563907178,0.7040167432937721 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038027285771052967 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.495,0.38683776,0.41518921,81.1064,0.5668897,0.87827438,0.30973563,0.077707814,0.90082875,0.079720853,0.4080854,0.78481644,0.59721308,0.29605911 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08828e-05 -2.81060e-07 -1.03339e-05] (Cartesian), [-7.43482036e-07 -8.69894268e-07 -2.19024706e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.494977242518992,0.3868403973183774,0.41518851270936286,81.10642400222424,0.43311024152688615,0.6217248095909464,0.8097355634750665,0.9222899956676796,0.09917044098308381,0.07972079003711921,0.5919124061148768,0.7151827515850753,0.09721302025861851,0.7039387012749019 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.19185146e-17 -5.69514562e-19] [ 0.00000000e+00 1.00000000e+00 -6.26772951e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.494977242518992,0.3868403973183774,0.41518851270936286,81.10642400222424,0.43311024152688615,0.6217248095909464,0.8097355634750665,0.9222899956676796,0.09917044098308381,0.07972079003711921,0.5919124061148768,0.7151827515850753,0.09721302025861851,0.7039387012749019 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038022512000253318 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4899,0.38673096,0.41515592,81.0982,0.56696865,0.87827478,0.30978606,0.077690027,0.90081287,0.07977942,0.4081185,0.78480328,0.59712825,0.29614279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35050e-01 -1.26012e-08 -4.71312e+00] (Cartesian), [-1.62256518e-06 -1.62823692e-06 -9.99996071e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.48986303255102,0.386732458658661,0.4151581296026073,81.09818998173878,0.4330313462881906,0.6217235963193195,0.8097860595753964,0.922313902024603,0.09918550595864595,0.07977941688687233,0.5918854331689896,0.7151950987501319,0.09712824785182755,0.7038611350277084 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.59012256e-17 4.17743970e-17] [0.00000000e+00 1.00000000e+00 1.64913365e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.48986303255102,0.386732458658661,0.4151581296026073,81.09818998173878,0.4330313462881906,0.6217235963193195,0.8097860595753964,0.922313902024603,0.09918550595864595,0.07977941688687233,0.5918854331689896,0.7151950987501319,0.09712824785182755,0.7038611350277084 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038017288165816034 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4842,0.38660943,0.41512687,81.0892,0.56705671,0.87827566,0.30984218,0.077670345,0.90079552,0.079845013,0.4081559,0.7847885,0.59703345,0.29623635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67527e-01 -1.97249e-07 -2.35522e+00] (Cartesian), [-1.27342965e-06 -1.36228213e-06 -5.00008441e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.484162555790425,0.3866125042864888,0.41512488599503106,81.08916302046022,0.567056662410661,0.3782743371847841,0.8098421405386759,0.07766190408954943,0.9007942051430535,0.0798449681556565,0.40814746398281443,0.28478718412163384,0.09703340360442668,0.2962279121881055 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.09769894e-17 -1.11589075e-17] [ 0.00000000e+00 1.00000000e+00 -5.25976773e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.484162555790425,0.3866125042864888,0.41512488599503106,81.08916302046022,0.567056662410661,0.3782743371847841,0.8098421405386759,0.07766190408954943,0.9007942051430535,0.0798449681556565,0.40814746398281443,0.28478718412163384,0.09703340360442668,0.2962279121881055 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003801158531148582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4778,0.3864765,0.41508826,81.0793,0.56715482,0.87827725,0.30990466,0.07764871,0.90077658,0.079918334,0.40819813,0.78477192,0.59692733,0.29634105 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18453e+01 4.54464e-07 -2.36292e+00] (Cartesian), [-1.00000067 -1.00000046 -0.499998 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.477809907060612,0.3864794915020103,0.4150887443934573,81.07930997742866,0.5671549206411055,0.62172218698168,0.1900954441025303,0.922353289792244,0.0992228549146732,0.9200817683287276,0.5918038713605074,0.7152275108142454,0.9030727741357332,0.7036609535035374 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.58254301e-17 -1.39143107e-17] [ 0.00000000e+00 -1.00000000e+00 5.67647614e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.477809907060612,0.3864794915020103,0.4150887443934573,81.07930997742866,0.5671549206411055,0.62172218698168,0.1900954441025303,0.922353289792244,0.0992228549146732,0.9200817683287276,0.5918038713605074,0.7152275108142454,0.9030727741357332,0.7036609535035374 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003800539164139783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4707,0.38633213,0.41504878,81.0686,0.56726407,0.87827978,0.30997403,0.077624964,0.90075601,0.080000358,0.40824589,0.78475332,0.59680858,0.29645813 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18381e+01 1.39992e-07 -2.36217e+00] (Cartesian), [-0.99999223 -0.99999216 -0.49999341] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.470734222280365,0.38633224855558435,0.41504972654033556,81.0686098561444,0.5672641041616889,0.621728023990102,0.19002599854059068,0.9223816207656652,0.09925179102921788,0.9199996739217093,0.5917606968802993,0.7152544878398484,0.9031914537849756,0.7035484508975112 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.35117683e-16 -1.90636023e-17] [ 0.00000000e+00 -1.00000000e+00 -5.18581453e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.470734222280365,0.38633224855558435,0.41504972654033556,81.0686098561444,0.5672641041616889,0.621728023990102,0.19002599854059068,0.9223816207656652,0.09925179102921788,0.9199996739217093,0.5917606968802993,0.7152544878398484,0.9031914537849756,0.7035484508975112 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003799869969911652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4629,0.38616755,0.41500842,81.057,0.56738557,0.87828365,0.31005101,0.077598896,0.90073375,0.080092122,0.40830011,0.78473248,0.59667578,0.29658894 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67457e-01 -7.07466e-08 -2.35006e+00] (Cartesian), [-1.87825140e-06 -1.91021565e-06 -5.00004833e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.46285849460034,0.38616958130867074,0.41500784038851996,81.05701934310908,0.5673855544700708,0.3782817544607979,0.8100509953524636,0.0775940632775367,0.9007318575501864,0.08009210588009559,0.40829527990193615,0.2847305817794885,0.09667575989250926,0.29658411101012616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.87976116e-17 -1.50346048e-17] [ 0.00000000e+00 -1.00000000e+00 -3.58315974e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.46285849460034,0.38616958130867074,0.41500784038851996,81.05701934310908,0.5673855544700708,0.3782817544607979,0.8100509953524636,0.0775940632775367,0.9007318575501864,0.08009210588009559,0.40829527990193615,0.2847305817794885,0.09667575989250926,0.29658411101012616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037991519055826936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4541,0.38599279,0.41496058,81.0446,0.56752073,0.87828921,0.31013625,0.077570547,0.90070988,0.080194816,0.40836177,0.78470907,0.59652721,0.29673516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.34771e-01 -3.67667e-07 -4.69585e+00] (Cartesian), [-4.11412126e-07 -5.77733266e-07 -9.99990882e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.454094336197633,0.3859903412288252,0.41496345274278423,81.04458836421577,0.43247919003447244,0.3782887177152099,0.18986366387101986,0.07757966531938165,0.9007093862121713,0.9198051010916931,0.4083708842343938,0.28470857110964265,0.9034727079600039,0.29674427906111944 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.11209325e-17 -4.56073568e-17] [ 0.00000000e+00 -1.00000000e+00 1.75911147e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.454094336197633,0.3859903412288252,0.41496345274278423,81.04458836421577,0.43247919003447244,0.3782887177152099,0.18986366387101986,0.07757966531938165,0.9007093862121713,0.9198051010916931,0.4083708842343938,0.28470857110964265,0.9034727079600039,0.29674427906111944 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003798387933484786 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4443,0.38579904,0.41492271,81.0313,0.56767094,0.87829706,0.31023047,0.077539843,0.90068449,0.08030982,0.40843214,0.78468277,0.59636105,0.29689852 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18116e+01 -4.95030e-07 -2.35939e+00] (Cartesian), [-0.99999364 -0.99999387 -0.5000146 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.444344881113047,0.3857934889650085,0.4149170189166804,81.0313423460994,0.5676708228946814,0.6217091849866199,0.18976942042354192,0.9224455601154287,0.09932175801148801,0.919690068180721,0.5915532669344339,0.7153234745239312,0.9036388393683588,0.70308688777706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.18217278e-17 1.16733873e-19] [ 0.00000000e+00 -1.00000000e+00 -3.22921242e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.444344881113047,0.3857934889650085,0.4149170189166804,81.0313423460994,0.5676708228946814,0.6217091849866199,0.18976942042354192,0.9224455601154287,0.09932175801148801,0.919690068180721,0.5915532669344339,0.7153234745239312,0.9036388393683588,0.70308688777706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003797583373275776 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4335,0.38557747,0.41486859,81.0173,0.56783778,0.87830795,0.31033429,0.0775069,0.90065777,0.080438696,0.40851288,0.78465325,0.59617523,0.29708094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.34484e-01 9.19452e-08 -4.68619e+00] (Cartesian), [-2.87367679e-07 -2.45655067e-07 -9.99997953e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433500148266226,0.38557819799005905,0.41486938910849114,81.01734897185581,0.4321622442587486,0.37830768584376107,0.18966573073926116,0.07750894622771565,0.9006574986501641,0.9195613244243575,0.40851492355434527,0.2846529852576065,0.9038247907324615,0.2970829851211456 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 4.60036434e-17 1.46360492e-17] [0.00000000e+00 1.00000000e+00 7.58261439e-19] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.433500148266226,0.38557819799005905,0.41486938910849114,81.01734897185581,0.4321622442587486,0.37830768584376107,0.18966573073926116,0.07750894622771565,0.9006574986501641,0.9195613244243575,0.40851492355434527,0.2846529852576065,0.9038247907324615,0.2970829851211456 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037968491978864465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4202,0.38551864,0.41484387,80.9982,0.56793774,0.87829997,0.31032966,0.077525668,0.90063867,0.080462839,0.40856649,0.78462943,0.59597066,0.29725367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.34392e-01 1.09134e-06 -4.68032e+00] (Cartesian), [-1.17304387e-06 -6.77279524e-07 -9.99989692e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.420190046956284,0.38551514462174113,0.41484719404014814,80.99822701329947,0.43206250757197684,0.37829904269947745,0.18967058950561103,0.07753597579758398,0.900637742133926,0.9195374084053408,0.4085767935077944,0.28462850166061604,0.9040295908365182,0.2972639811005604 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.18250907e-17 2.21071372e-17] [ 0.00000000e+00 1.00000000e+00 -4.60138300e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.420190046956284,0.38551514462174113,0.41484719404014814,80.99822701329947,0.43206250757197684,0.37829904269947745,0.18967058950561103,0.07753597579758398,0.900637742133926,0.9195374084053408,0.4085767935077944,0.28462850166061604,0.9040295908365182,0.2972639811005604 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003796226417320678 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4038,0.38566969,0.41486171,80.9725,0.56794303,0.87826676,0.31017607,0.077614868,0.90063071,0.080343456,0.40858186,0.78461469,0.59574675,0.29740734 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.14038e+01 -1.01407e-06 -1.93726e-02] (Cartesian), [-9.99997385e-01 -9.99997846e-01 -6.16542973e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40384318906117,0.385664590743297,0.41485959853604637,80.97245051530781,0.4320567442806825,0.6217356251578992,0.8101758395368975,0.9223845157732555,0.09937167745460918,0.08034322589760139,0.5914175211939408,0.7153876957348471,0.09574651753164724,0.7025920437374829 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.81598007e-17 -1.88744138e-17] [ 0.00000000e+00 1.00000000e+00 1.46536433e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.40384318906117,0.385664590743297,0.41485959853604637,80.97245051530781,0.4320567442806825,0.6217356251578992,0.8101758395368975,0.9223845157732555,0.09937167745460918,0.08034322589760139,0.5914175211939408,0.7153876957348471,0.09574651753164724,0.7025920437374829 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003795624706781914 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3856,0.38583825,0.41488371,80.9453,0.56795015,0.87823568,0.31000525,0.077715704,0.90062528,0.080217232,0.40860626,0.78459847,0.59549804,0.29757816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21199e+01 7.39010e-07 -4.68836e+00] (Cartesian), [-0.99999467 -0.99999433 -0.99999986] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.385632579910371,0.38583972014448553,0.4148831889794587,80.94534289903231,0.43205001829901835,0.6217698224266706,0.8100054213036584,0.9222844379587951,0.0993802265145014,0.08021740063897459,0.5913938778901644,0.7154070321001411,0.09549820882343435,0.702421984956616 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.81961282e-16 -3.29911971e-17] [ 0.00000000e+00 -1.00000000e+00 -1.68067689e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.385632579910371,0.38583972014448553,0.4148831889794587,80.94534289903231,0.43205001829901835,0.6217698224266706,0.8100054213036584,0.9222844379587951,0.0993802265145014,0.08021740063897459,0.5913938778901644,0.7154070321001411,0.09549820882343435,0.702421984956616 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037964482075985733 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3659,0.38596152,0.41498693,80.9959,0.56809609,0.87822383,0.30991156,0.077990736,0.90064455,0.080028238,0.40874578,0.78451092,0.59515363,0.29796812 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17314e+01 -7.97690e-07 -2.34711e+00] (Cartesian), [-0.99999534 -0.99999571 -0.5000032 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3659050986244,0.3859583073164941,0.41498589230106914,80.99590655200805,0.5680959075983629,0.3782283017387431,0.809911382520413,0.07798753137468473,0.9006490280915151,0.0800280564440157,0.4087425723340008,0.2845153897582833,0.09515344937668359,0.2979649174659569 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.77994356e-17 -6.57614598e-19] [ 0.00000000e+00 1.00000000e+00 -6.57614598e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3659050986244,0.3859583073164941,0.41498589230106914,80.99590655200805,0.5680959075983629,0.3782283017387431,0.809911382520413,0.07798753137468473,0.9006490280915151,0.0800280564440157,0.4087425723340008,0.2845153897582833,0.09515344937668359,0.2979649174659569 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037975874203404376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3436,0.38611199,0.41513276,81.0563,0.5682644,0.87822562,0.30980549,0.078302161,0.90067469,0.079833066,0.40892122,0.78441258,0.59476234,0.29840562 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17073e+01 7.83315e-07 -2.33787e+00] (Cartesian), [-1.00000174 -1.00000138 -0.50000797] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.343605748944157,0.3861147629315657,0.41512971679467,81.05627165364515,0.5682645767276902,0.378224061077703,0.8098056656508835,0.07829419089174028,0.9006731363860325,0.07983324479886053,0.40891324537757034,0.2844110210126958,0.09476251813758067,0.2983976536404773 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.29885287e-17 -3.81642317e-18] [ 0.00000000e+00 1.00000000e+00 -1.24578247e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.343605748944157,0.3861147629315657,0.41512971679467,81.05627165364515,0.5682645767276902,0.378224061077703,0.8098056656508835,0.07829419089174028,0.9006731363860325,0.07983324479886053,0.40891324537757034,0.2844110210126958,0.09476251813758067,0.2983976536404773 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003799182778588927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.3181,0.38633693,0.41533473,81.1269,0.56845801,0.8782504,0.30967755,0.078652094,0.90072134,0.079643443,0.40914625,0.78430384,0.59431751,0.29889175 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.23048e-01 1.11797e-06 -4.64485e+00] (Cartesian), [-1.82875562e-06 -1.31739756e-06 -9.99994178e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.318070718288979,0.3863337351992212,0.41533712681394613,81.12688893695152,0.4315422464568701,0.37824882987892217,0.1903227034375162,0.07865791588560378,0.900719762124403,0.9203568126847749,0.4091520687341026,0.284302263778756,0.9056827468095673,0.29889757193656097 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.63706171e-16 1.59000745e-17] [ 0.00000000e+00 -1.00000000e+00 1.94845823e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.318070718288979,0.3863337351992212,0.41533712681394613,81.12688893695152,0.4315422464568701,0.37824882987892217,0.1903227034375162,0.07865791588560378,0.900719762124403,0.9203568126847749,0.4091520687341026,0.284302263778756,0.9056827468095673,0.29889757193656097 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003801594560939979 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2881,0.38666383,0.41565897,81.2117,0.56868875,0.87831801,0.30951128,0.079049753,0.90079693,0.079483743,0.40945296,0.78418296,0.59380665,0.29943427 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.58994e-01 -5.42896e-07 -2.31838e+00] (Cartesian), [-5.54742538e-07 -8.03510580e-07 -5.00004090e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.288080304223069,0.3866624152181763,0.41565784232457664,81.2116691515477,0.5686886232957473,0.378317333999888,0.809511157720991,0.07904566300649574,0.9007962475344711,0.07948361872440336,0.4094488736013888,0.28418228064469364,0.09380652091450879,0.2994301754688804 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.45824747e-17 1.16206986e-17] [ 0.00000000e+00 1.00000000e+00 -2.25708920e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.288080304223069,0.3866624152181763,0.41565784232457664,81.2116691515477,0.5686886232957473,0.378317333999888,0.809511157720991,0.07904566300649574,0.9007962475344711,0.07948361872440336,0.4094488736013888,0.28418228064469364,0.09380652091450879,0.2994301754688804 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038058763900453894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2503,0.38724301,0.41623779,81.3207,0.56898899,0.87848529,0.30925657,0.079518521,0.90093708,0.079428556,0.40993302,0.78404624,0.5932036,0.30004882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12503e+01 -1.02641e-06 1.21765e-02] (Cartesian), [-9.99996001e-01 -9.99996472e-01 -2.69312888e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.250348737582229,0.3872373446726388,0.4162358320231557,81.32065967291678,0.4310107759986117,0.6215184776126965,0.8092563378162028,0.9204812099283195,0.09906668825237519,0.0794283204607546,0.5900667065159337,0.7159575250010153,0.0932033611524922,0.699950908333252 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.93846256e-17 -6.83202886e-17] [ 0.00000000e+00 -1.00000000e+00 1.27635574e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.250348737582229,0.3872373446726388,0.4162358320231557,81.32065967291678,0.4310107759986117,0.6215184776126965,0.8092563378162028,0.9204812099283195,0.09906668825237519,0.0794283204607546,0.5900667065159337,0.7159575250010153,0.0932033611524922,0.699950908333252 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003903240321671648 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5781,0.41596317,0.44983504,82.644,0.577027,0.89148619,0.29239867,0.079818509,0.90768769,0.099135289,0.42320214,0.78269154,0.58615986,0.30458669 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08977e+01 -1.70297e-06 -2.28942e+00] (Cartesian), [-0.99999427 -0.99999504 -0.50000725] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.578147015591778,0.4159574890995553,0.4498309198452263,82.64402208061261,0.5770266089614964,0.39149154044839185,0.792398284754313,0.07981126245812087,0.4076930414534352,0.5991349017351278,0.42319489609202376,0.28269688970741025,0.08615947194111347,0.3045794473192611 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.98379506e-17 -2.61776660e-17] [ 0.00000000e+00 -1.00000000e+00 -2.86570482e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.578147015591778,0.4159574890995553,0.4498309198452263,82.64402208061261,0.5770266089614964,0.39149154044839185,0.792398284754313,0.07981126245812087,0.4076930414534352,0.5991349017351278,0.42319489609202376,0.28269688970741025,0.08615947194111347,0.3045794473192611 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039011788097631723 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.5395,0.41653779,0.45036292,82.7571,0.57743433,0.8915635,0.29196235,0.079951239,0.90770006,0.09913723,0.423295,0.78253977,0.58575371,0.30503498 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.11723e+01 1.90559e-06 -4.62662e+00] (Cartesian), [-1.00000124 -1.00000037 -0.99999026] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.539512794807457,0.41654162319324534,0.45036515279602823,82.75709996840986,0.42256610656157423,0.6084356913822371,0.7919627825426966,0.9200585048924677,0.5922991274806091,0.5991376637276413,0.576714748223726,0.7174594197423327,0.08575414326974044,0.6949747644122768 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.45670370e-17 2.31508391e-17] [ 0.00000000e+00 1.00000000e+00 8.83499253e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.539512794807457,0.41654162319324534,0.45036515279602823,82.75709996840986,0.42256610656157423,0.6084356913822371,0.7919627825426966,0.9200585048924677,0.5922991274806091,0.5991376637276413,0.576714748223726,0.7174594197423327,0.08575414326974044,0.6949747644122768 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038989531312527696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4979,0.41716915,0.45094733,82.8797,0.57787622,0.89165202,0.29149611,0.080093463,0.90771061,0.09913859,0.4233926,0.7823801,0.58528847,0.30553665 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08105e+01 -1.61312e-07 -2.25860e+00] (Cartesian), [-0.99999332 -0.99999339 -0.50000357] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.497941182065981,0.4171670588073363,0.4509447300030294,82.8796836840612,0.577876182896419,0.39165866651035275,0.7914960773628958,0.08008988870254097,0.40771726176696976,0.5991385535039515,0.42338902533755984,0.2823867467368222,0.08528843076510037,0.3055330757529289 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.14076356e-19 1.62328070e-17] [0.00000000e+00 1.00000000e+00 1.46582542e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.497941182065981,0.4171670588073363,0.4509447300030294,82.8796836840612,0.577876182896419,0.39165866651035275,0.7914960773628958,0.08008988870254097,0.40771726176696976,0.5991385535039515,0.42338902533755984,0.2823867467368222,0.08528843076510037,0.3055330757529289 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038965625584597716 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4533,0.41783934,0.45157032,83.0122,0.57835499,0.89175304,0.29100031,0.080245417,0.90771868,0.099139566,0.42349455,0.78221288,0.58475564,0.30609796 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10712e+01 -1.79741e-06 -4.58126e+00] (Cartesian), [-0.99999605 -0.99999688 -0.99998693] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.453331560620702,0.41783396220873603,0.45157281573066305,83.01219705519586,0.4216445982658861,0.6082504961529847,0.7909998946791417,0.9197676551643319,0.5922848533827918,0.5991391546795155,0.5765185172351945,0.7177906601375914,0.08475523174098533,0.6939151121361222 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.87696281e-17 2.20778116e-17] [ 0.00000000e+00 1.00000000e+00 -1.02387778e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.453331560620702,0.41783396220873603,0.45157281573066305,83.01219705519586,0.4216445982658861,0.6082504961529847,0.7909998946791417,0.9197676551643319,0.5922848533827918,0.5991391546795155,0.5765185172351945,0.7177906601375914,0.08475523174098533,0.6939151121361222 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003895393238473875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.4138,0.41809906,0.45218844,83.0464,0.57911496,0.89174455,0.29071405,0.08044163,0.90775128,0.09904612,0.4234275,0.78192461,0.58501729,0.30601626 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15109e-01 1.32377e-06 -4.66864e+00] (Cartesian), [-1.89976564e-06 -1.29169034e-06 -9.99991124e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.413764496857729,0.41809735474331367,0.45219255581168666,83.04635990218486,0.4208853456732691,0.3917429565943702,0.20928625362563885,0.0804505065057064,0.40774968120633703,0.40095418392171484,0.423436380085751,0.2819230130531667,0.9149830177341518,0.306025137565352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.21011775e-16 1.13379613e-18] [ 0.00000000e+00 -1.00000000e+00 -3.46534011e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.413764496857729,0.41809735474331367,0.45219255581168666,83.04635990218486,0.4208853456732691,0.3917429565943702,0.20928625362563885,0.0804505065057064,0.40774968120633703,0.40095418392171484,0.423436380085751,0.2819230130531667,0.9149830177341518,0.306025137565352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038944372550239357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3723,0.4182486,0.45306248,83.0335,0.58007309,0.89175183,0.2904238,0.080708983,0.90778567,0.098968966,0.42330772,0.78160535,0.58511629,0.30611813 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06926e-01 -6.98748e-07 -2.32954e+00] (Cartesian), [-1.90111009e-06 -2.22324606e-06 -5.00009191e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.372256443353582,0.4182520810304628,0.4530598683823203,83.03354184824077,0.5800729264751933,0.6082461043803438,0.20957604174171016,0.9192818256928057,0.5922122717184051,0.4010308733473005,0.576683087719148,0.7183925909604301,0.9148835452321216,0.6938726781685471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.68392656e-18 3.75351083e-18] [ 0.00000000e+00 -1.00000000e+00 2.60068285e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.372256443353582,0.4182520810304628,0.4530598683823203,83.03354184824077,0.5800729264751933,0.6082461043803438,0.20957604174171016,0.9192818256928057,0.5922122717184051,0.4010308733473005,0.576683087719148,0.7183925909604301,0.9148835452321216,0.6938726781685471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038934427968998456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3267,0.41837179,0.45426903,82.9896,0.58121392,0.89181053,0.29007711,0.081050831,0.90781441,0.098945472,0.42316001,0.78127863,0.58478095,0.30663041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.47003 2.1602 -2.27968] (Cartesian), [-9.99997190e-01 -2.90247920e-06 -5.00009755e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.326697384196942,0.4183742894606392,0.45426480823411225,82.98961547081241,0.5812110651804077,0.6081894239863688,0.209920031369916,0.9189394141678675,0.5921855405720913,0.40105167199928915,0.5768302329930974,0.7187213208341277,0.9152161901851729,0.6933598308668438 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.94059287e-09 1.00000001e+00 5.07361805e-10] [ 1.00000000e+00 -2.94059280e-09 -4.76311992e-11] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.326697384196942,0.4183742894606392,0.45426480823411225,82.98961547081241,0.5812110651804077,0.6081894239863688,0.209920031369916,0.9189394141678675,0.5921855405720913,0.40105167199928915,0.5768302329930974,0.7187213208341277,0.9152161901851729,0.6933598308668438 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003892524264798175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2782,0.41845848,0.45556615,82.9444,0.58244749,0.8918886,0.28975123,0.081407593,0.90783877,0.098951093,0.42300502,0.78094254,0.58441676,0.30717505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.50178e-05 -1.04644e-06 -3.72667e-06] (Cartesian), [-1.16840773e-06 -1.65500781e-06 -8.28715398e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.278168476034821,0.41846237596132535,0.455566976166864,82.94444211922732,0.41755226776463183,0.39188718825371693,0.21024852913581593,0.08140676475911368,0.4078373556174444,0.4010486638095079,0.42300418814072027,0.2809411296581972,0.9155829925691095,0.3071742215038056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.04113063e-18 -7.08563358e-19] [ 0.00000000e+00 1.00000000e+00 1.53594942e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.278168476034821,0.41846237596132535,0.455566976166864,82.94444211922732,0.41755226776463183,0.39188718825371693,0.21024852913581593,0.08140676475911368,0.4078373556174444,0.4010486638095079,0.42300418814072027,0.2809411296581972,0.9155829925691095,0.3071742215038056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038918170784030836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.2267,0.41849277,0.45697048,82.8985,0.58378434,0.89198889,0.28946841,0.081773423,0.90785632,0.099005648,0.42284765,0.78059907,0.58402223,0.30775506 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06730e-01 -1.05468e-06 -2.31643e+00] (Cartesian), [-2.01569150e-06 -2.50855878e-06 -4.99998012e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.22665193215079,0.41849208100574836,0.45697380146776756,82.89850939724373,0.5837840910807586,0.3919866309410913,0.7894681655951614,0.08177541125704835,0.40785405602185754,0.5990054012488524,0.4228496334194558,0.2805968105453789,0.08402198376145513,0.30775705112520035 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.71620214e-17 -1.84782724e-17] [ 0.00000000e+00 -1.00000000e+00 2.64238420e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.22665193215079,0.41849208100574836,0.45697380146776756,82.89850939724373,0.5837840910807586,0.3919866309410913,0.7894681655951614,0.08177541125704835,0.40785405602185754,0.5990054012488524,0.4228496334194558,0.2805968105453789,0.08402198376145513,0.30775705112520035 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038915817744727 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1722,0.4184149,0.45849472,82.8524,0.58524482,0.8921145,0.28926993,0.082136677,0.90786361,0.099144443,0.42269567,0.78024983,0.58359709,0.30837604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07850e+01 -1.11229e-06 -4.55135e+00] (Cartesian), [-0.99999389 -0.99999442 -0.99999471] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.172232749626346,0.4184162994899252,0.45849518598831474,82.85241465309569,0.41475491850602597,0.39212034793200323,0.21072980688971119,0.0821419640418366,0.40786945561344945,0.40085529576870366,0.42270095916843275,0.28025566920813616,0.9164026508649078,0.3083813271327791 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.69179532e-17 4.51002948e-19] [ 0.00000000e+00 1.00000000e+00 6.87535677e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.172232749626346,0.4184162994899252,0.45849518598831474,82.85241465309569,0.41475491850602597,0.39212034793200323,0.21072980688971119,0.0821419640418366,0.40786945561344945,0.40085529576870366,0.42270095916843275,0.28025566920813616,0.9164026508649078,0.3083813271327791 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038924407617798116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1141,0.41821813,0.46024856,82.8068,0.58686854,0.8922818,0.28924914,0.082495628,0.90784459,0.099441097,0.42257319,0.77991758,0.58336827,0.30898083 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04202e+01 7.70715e-07 -2.24205e+00] (Cartesian), [-0.99999393 -0.99999357 -0.50000525] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.114147096584846,0.4182180731643038,0.46024414809444947,82.80675562814302,0.5868687244356959,0.3922880526987871,0.7892493245934858,0.08249037712322194,0.4078508418802824,0.599441279431385,0.4225679440771335,0.2799238329011302,0.08336844978463809,0.30897558223887334 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.04249648e-08 9.99999540e-01 -2.88602654e-08] [ 9.99999596e-01 4.04249647e-08 -2.09287646e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.114147096584846,0.4182180731643038,0.46024414809444947,82.80675562814302,0.5868687244356959,0.3922880526987871,0.7892493245934858,0.08249037712322194,0.4078508418802824,0.599441279431385,0.4225679440771335,0.2799238329011302,0.08336844978463809,0.30897558223887334 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003895946943605968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0474,0.41812807,0.46277644,82.7596,0.5887383,0.89256911,0.28962501,0.082922574,0.90773101,0.10005338,0.42256189,0.7797206,0.58456186,0.30920883 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03533e+01 -8.36990e-07 -2.24744e+00] (Cartesian), [-0.99998956 -0.99998996 -0.5000005 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.047438082126781,0.4181243243298055,0.46277478722991827,82.75956288234144,0.5887380972550704,0.3925793482767441,0.7896248135427903,0.08292207424152975,0.4077412413752839,0.6000531764476775,0.42256139032587003,0.2797308346559717,0.08456165824182653,0.3092083326600892 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.60374877e-17 2.53053685e-18] [ 0.00000000e+00 1.00000000e+00 1.15948983e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.047438082126781,0.4181243243298055,0.46277478722991827,82.75956288234144,0.5887380972550704,0.3925793482767441,0.7896248135427903,0.08292207424152975,0.4077412413752839,0.6000531764476775,0.42256139032587003,0.2797308346559717,0.08456165824182653,0.3092083326600892 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003950344972831899 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1207,0.38923197,0.46772456,82.5839,0.60529085,0.89334388,0.31858975,0.076741736,0.90659122,0.11893683,0.42484833,0.77974796,0.59604945,0.31020631 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.27395e-01 1.53246e-07 -4.69192e+00] (Cartesian), [-1.58796005e-06 -1.51015545e-06 -9.99988544e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.12067628959906,0.38922819921782664,0.4677289617908243,82.58387737471675,0.3947091914969426,0.6066545709123379,0.8185897912770398,0.9232697204775588,0.5934072349080342,0.618936866673734,0.5751631277278215,0.7202504908504201,0.09604948669764676,0.6898051421695142 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.22860033e-16 -2.49593004e-17] [ 0.00000000e+00 1.00000000e+00 3.88010078e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.12067628959906,0.38922819921782664,0.4677289617908243,82.58387737471675,0.3947091914969426,0.6066545709123379,0.8185897912770398,0.9232697204775588,0.5934072349080342,0.618936866673734,0.5751631277278215,0.7202504908504201,0.09604948669764676,0.6898051421695142 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003953042285292996 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0669,0.38758704,0.46949905,82.5417,0.60784927,0.89348154,0.31995192,0.076840116,0.90680333,0.11984016,0.42453315,0.7794059,0.59746046,0.31057746 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03804e+01 -4.67510e-08 -2.31337e+00] (Cartesian), [-1.00000441 -1.00000444 -0.5000059 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.066901069582642,0.38758696888543165,0.4694967642624238,82.54170102054817,0.6078492543763234,0.606514034692389,0.1800480634633009,0.923153982484576,0.593192241020208,0.38015982534920606,0.5754609512521918,0.7205896728566556,0.902539528576078,0.6894166430738906 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.43702943e-17 6.41064005e-18] [ 0.00000000e+00 1.00000000e+00 1.85314132e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.066901069582642,0.38758696888543165,0.4694967642624238,82.54170102054817,0.6078492543763234,0.606514034692389,0.1800480634633009,0.923153982484576,0.593192241020208,0.38015982534920606,0.5754609512521918,0.7205896728566556,0.902539528576078,0.6894166430738906 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003956023024741174 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0102,0.38585643,0.47135921,82.4959,0.61059213,0.89363677,0.32137306,0.076922402,0.90699808,0.12087663,0.42424329,0.77903202,0.59881426,0.31100091 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03234e+01 1.11951e-06 -2.31610e+00] (Cartesian), [-0.9999887 -0.99998812 -0.49999595] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.010249908791367,0.3858576972076071,0.4713587521298357,82.49585965151049,0.610592418813031,0.6063748203161847,0.17862722685187157,0.9230816435439269,0.5930135115094661,0.3791236642149066,0.5757607541198839,0.7209795703631126,0.9011860344681837,0.6890031378930859 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.70405143e-17 -1.59045715e-17] [ 0.00000000e+00 1.00000000e+00 3.25527891e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.010249908791367,0.3858576972076071,0.4713587521298357,82.49585965151049,0.610592418813031,0.6063748203161847,0.17862722685187157,0.9230816435439269,0.5930135115094661,0.3791236642149066,0.5757607541198839,0.7209795703631126,0.9011860344681837,0.6890031378930859 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003961635900943015 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.9464,0.38414904,0.47388,82.4541,0.61327565,0.89382766,0.32275695,0.077046084,0.90714743,0.12200859,0.42426276,0.77863513,0.60009277,0.31148005 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02594e+01 -1.96574e-07 -2.32093e+00] (Cartesian), [-1.00000184 -1.00000194 -0.5000098 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.946400652809144,0.3841484300427167,0.4738755861143245,82.45405228261718,0.613275602506482,0.6061704453377277,0.17724299900016333,0.9229441115689565,0.5928506820167383,0.37799135715612575,0.5757274315260954,0.7213629755360649,0.8999071800769824,0.6885101480417661 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.64160058e-07 9.99999910e-01 -1.58135757e-08] [ 1.00000015e+00 1.64160058e-07 1.97944231e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.946400652809144,0.3841484300427167,0.4738755861143245,82.45405228261718,0.613275602506482,0.6061704453377277,0.17724299900016333,0.9229441115689565,0.5928506820167383,0.37799135715612575,0.5757274315260954,0.7213629755360649,0.8999071800769824,0.6885101480417661 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003971565730152506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8747,0.38241162,0.47733096,82.4106,0.61567853,0.89406833,0.32401052,0.077284049,0.90718145,0.12321619,0.42479429,0.77829441,0.60146575,0.31204107 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01874e+01 3.40595e-07 -2.32964e+00] (Cartesian), [-0.9999936 -0.99999342 -0.50000354] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.874715998415061,0.38241208979197,0.477328459600891,82.41055943055116,0.6156786218410117,0.6059381669319044,0.17598956810145655,0.922712413719849,0.5928250474963896,0.3767838981549336,0.5752021702804393,0.7217120881709742,0.8985343372959956,0.6879553943114225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.47907145e-18 3.75528571e-18] [ 0.00000000e+00 -1.00000000e+00 5.02933070e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.874715998415061,0.38241208979197,0.477328459600891,82.41055943055116,0.6156786218410117,0.6059381669319044,0.17598956810145655,0.922712413719849,0.5928250474963896,0.3767838981549336,0.5752021702804393,0.7217120881709742,0.8985343372959956,0.6879553943114225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039831820198572765 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8326,0.37936049,0.4788052,82.313,0.61722392,0.89427712,0.32488326,0.07787043,0.90686012,0.12438211,0.42559479,0.77870093,0.60491058,0.31240628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.01465e+01 -9.52177e-08 -2.33711e+00] (Cartesian), [-0.9999965 -0.99999655 -0.50000773] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.832649836492061,0.37935894545614873,0.4788000652647688,82.31297137969945,0.6172238954044862,0.3942805963009297,0.8248832377917039,0.07786270301896048,0.4068635930915554,0.6243820799960245,0.4255870627440237,0.27870441124616696,0.1049105588179037,0.3123985544821646 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.67284195e-18 1.51707451e-17] [ 0.00000000e+00 1.00000000e+00 -2.54877395e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.832649836492061,0.37935894545614873,0.4788000652647688,82.31297137969945,0.6172238954044862,0.3942805963009297,0.8248832377917039,0.07786270301896048,0.4068635930915554,0.6243820799960245,0.4255870627440237,0.27870441124616696,0.1049105588179037,0.3123985544821646 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003995283105647411 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.779,0.37671541,0.48137846,82.2522,0.62058859,0.89466561,0.32525088,0.078453819,0.90618803,0.12686722,0.42612265,0.77947765,0.60953565,0.31228714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.14254e-01 8.19427e-08 -2.33264e+00] (Cartesian), [-2.21987761e-06 -2.17539091e-06 -5.00005013e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.778953356672668,0.37671916515936704,0.48137800239530376,82.25224036128229,0.6205886115284565,0.3946634156366169,0.8252509034301896,0.07844880608321225,0.4061858305523893,0.6268672445480881,0.42611763916529144,0.2794754512910562,0.10953566859446971,0.3122821225362449 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.78430397e-17 2.60963273e-17] [ 0.00000000e+00 -1.00000000e+00 1.45236408e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.778953356672668,0.37671916515936704,0.48137800239530376,82.25224036128229,0.6205886115284565,0.3946634156366169,0.8252509034301896,0.07844880608321225,0.4061858305523893,0.6268672445480881,0.42611763916529144,0.2794754512910562,0.10953566859446971,0.3122821225362449 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004011707817525668 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7347,0.37304694,0.48344582,82.2768,0.62482005,0.89515441,0.32511714,0.079066876,0.90516923,0.12981727,0.42673798,0.78065564,0.61421059,0.31190443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00476e+01 -5.15384e-08 -2.34583e+00] (Cartesian), [-0.99999166 -0.99999169 -0.50000395] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.734725770872414,0.37304391634417594,0.4834436815047019,82.27683166679917,0.6248200311854846,0.39516273934306323,0.8251171287779485,0.07906292388604808,0.4051775599099283,0.629817256830943,0.4267340272608162,0.280663964513411,0.11421057480659395,0.31190047753434635 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.77005728e-16 -2.36090308e-17] [ 0.00000000e+00 1.00000000e+00 6.51236884e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.734725770872414,0.37304391634417594,0.4834436815047019,82.27683166679917,0.6248200311854846,0.39516273934306323,0.8251171287779485,0.07906292388604808,0.4051775599099283,0.629817256830943,0.4267340272608162,0.280663964513411,0.11421057480659395,0.31190047753434635 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004028595955987607 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6967,0.36865119,0.48509287,82.2421,0.63038969,0.89587291,0.32456758,0.080073673,0.90362818,0.13299752,0.42771191,0.7821003,0.61835849,0.31201201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12968e-01 5.93625e-08 -2.33100e+00] (Cartesian), [-2.70278619e-08 6.18488605e-09 -5.00008037e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.696693610476618,0.3686495381889549,0.48508873480848247,82.24206899171082,0.6303897081490262,0.6041270761990221,0.17543243684283327,0.9199182903697909,0.5963718069807142,0.3670024937750832,0.572280052426738,0.7178996880294508,0.8816415312539907,0.6879799492131471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.05600349e-16 1.39573566e-19] [ 0.00000000e+00 -1.00000000e+00 -8.12778709e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.696693610476618,0.3686495381889549,0.48508873480848247,82.24206899171082,0.6303897081490262,0.6041270761990221,0.17543243684283327,0.9199182903697909,0.5963718069807142,0.3670024937750832,0.572280052426738,0.7178996880294508,0.8816415312539907,0.6879799492131471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004036503322560225 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.6428,0.36769403,0.48570954,82.3904,0.63368348,0.89637013,0.3242868,0.080628437,0.90260355,0.13361313,0.42772514,0.78303152,0.62018324,0.31179566 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.02596e+01 1.67576e-07 -4.64982e+00] (Cartesian), [-0.99999285 -0.99999276 -0.99999364] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.642840783751911,0.3676876645894508,0.48570916628463395,82.39035519973092,0.3663165673817115,0.39637731973263457,0.17571325219913195,0.08063479526540873,0.40261074076374537,0.36638691451468836,0.4277314953054434,0.28303871157756566,0.8798168037548418,0.31180202023371373 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.18634776e-16 -1.83599442e-18] [ 0.00000000e+00 -1.00000000e+00 1.29981081e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.642840783751911,0.3676876645894508,0.48570916628463395,82.39035519973092,0.3663165673817115,0.39637731973263457,0.17571325219913195,0.08063479526540873,0.40261074076374537,0.36638691451468836,0.4277314953054434,0.28303871157756566,0.8798168037548418,0.31180202023371373 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004036461476470373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5787,0.368787,0.48590101,82.5283,0.63437617,0.89619115,0.32557308,0.080434224,0.90228872,0.13334658,0.42775513,0.78339773,0.62149911,0.31061391 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.07305e-01 -1.29610e-07 -4.61451e+00] (Cartesian), [-7.48484038e-07 -8.21865001e-07 -9.99999561e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.578687491903105,0.3687899661325219,0.485901905716193,82.52833326702705,0.3656237953016007,0.3961903638099158,0.1744268789251139,0.08043466349770001,0.4022879387307814,0.36665338459066454,0.4277555657929566,0.283396949529118,0.8785008525732914,0.31061434592543824 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.07278219e-16 -3.05146011e-17] [ 0.00000000e+00 1.00000000e+00 -3.16253480e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.578687491903105,0.3687899661325219,0.485901905716193,82.52833326702705,0.3656237953016007,0.3961903638099158,0.1744268789251139,0.08043466349770001,0.4022879387307814,0.36665338459066454,0.4277555657929566,0.283396949529118,0.8785008525732914,0.31061434592543824 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004032021279524968 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5184,0.37035636,0.4834426,82.8044,0.63495296,0.89566499,0.32670644,0.079955306,0.90237183,0.1326561,0.42790524,0.78352033,0.62558114,0.30594851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.95480e-01 6.68390e-08 -2.28176e+00] (Cartesian), [-1.01807847e-06 -9.80157910e-07 -5.00005003e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.518376827118855,0.3703584411392324,0.4834412642520866,82.80440371208427,0.6349529803486714,0.39566399505289573,0.8267064600361195,0.07995030326722441,0.4023708354308433,0.6326561215907229,0.42790024098545776,0.28351933583495104,0.12558115918858115,0.3059435042127485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.76826671e-16 -1.84382967e-17] [ 0.00000000e+00 1.00000000e+00 -4.56050886e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.518376827118855,0.3703584411392324,0.4834412642520866,82.80440371208427,0.6349529803486714,0.39566399505289573,0.8267064600361195,0.07995030326722441,0.4023708354308433,0.6326561215907229,0.42790024098545776,0.28351933583495104,0.12558115918858115,0.3059435042127485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003991829387485792 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5965,0.36769656,0.46137654,83.4095,0.63475458,0.89295988,0.32914296,0.07651379,0.90527329,0.13001814,0.42491658,0.78204022,0.63454544,0.29095107 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.79121e-01 -2.96504e-07 -2.19613e+00] (Cartesian), [-1.54997687e-06 -1.71803649e-06 -4.99998702e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.596463720591034,0.36769348750209185,0.46137840766244226,83.40947357335686,0.6347544999864174,0.3929582482538452,0.8291428807686674,0.07651508792465389,0.40527165954911126,0.6300180514627621,0.4249178771402089,0.2820385853259242,0.1345453593639017,0.2909523636929232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.95975376e-16 3.10520395e-18] [ 0.00000000e+00 -1.00000000e+00 3.42149060e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.596463720591034,0.36769348750209185,0.46137840766244226,83.40947357335686,0.6347544999864174,0.3929582482538452,0.8291428807686674,0.07651508792465389,0.40527165954911126,0.6300180514627621,0.4249178771402089,0.2820385853259242,0.1345453593639017,0.2909523636929232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038686755196778518 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7262,0.37276634,0.42018466,82.1381,0.62192213,0.88529392,0.32915851,0.068734772,0.91088963,0.12242302,0.41130723,0.7800162,0.63525608,0.26153032 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00183e+01 -1.28251e-06 -1.96080e+00] (Cartesian), [-0.99999513 -0.99999584 -0.49999688] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.726222730275715,0.37276088566585236,0.42018528602318195,82.1381392093209,0.6219217791145089,0.6147105932718777,0.17084113142374968,0.9312683435582454,0.5891148840201452,0.3775766284984012,0.5886958815572192,0.7199883181347602,0.8647435685504192,0.7384727944475573 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.49842864e-17 -3.26078462e-18] [ 0.00000000e+00 -1.00000000e+00 2.05255783e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.726222730275715,0.37276088566585236,0.42018528602318195,82.1381392093209,0.6219217791145089,0.6147105932718777,0.17084113142374968,0.9312683435582454,0.5891148840201452,0.3775766284984012,0.5886958815572192,0.7199883181347602,0.8647435685504192,0.7384727944475573 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038658907257719567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.661,0.37305662,0.41930442,82.1544,0.62274941,0.88581661,0.33197751,0.070182035,0.91094303,0.12152315,0.4107056,0.78010648,0.63480064,0.26191591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.95054e+00 8.95590e-07 -1.94070e+00] (Cartesian), [-0.99999848 -0.99999798 -0.50001048] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.661009165243215,0.3730599597973574,0.4193011651725332,82.15443954959117,0.6227496598019795,0.6141851571920494,0.16802273815170352,0.9298074858059397,0.5890587457123033,0.37847709520956474,0.5892839217734589,0.7198952908311664,0.8651996131452997,0.7380736141808779 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.25370149e-18 3.31764749e-18] [ 0.00000000e+00 -1.00000000e+00 3.38506570e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.661009165243215,0.3730599597973574,0.4193011651725332,82.15443954959117,0.6227496598019795,0.6141851571920494,0.16802273815170352,0.9298074858059397,0.5890587457123033,0.37847709520956474,0.5892839217734589,0.7198952908311664,0.8651996131452997,0.7380736141808779 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038656786158060893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.579,0.37388036,0.41868671,82.2727,0.62323046,0.88648401,0.33516635,0.071894752,0.91073979,0.1197938,0.4100759,0.78021826,0.63434131,0.26328444 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.86373e+00 -4.45309e-07 -1.91071e+00] (Cartesian), [-0.99999782 -0.99999807 -0.50001153] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.579007324492807,0.3738821392895804,0.4186820713666819,82.27265562912855,0.6232303348760098,0.3864860690044958,0.8351662241866914,0.07188322243590095,0.4107418421240776,0.6197936788270284,0.4100643746079622,0.2802203177845197,0.13434118107946955,0.26327291339534975 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.12274784e-16 2.60368640e-18] [ 0.00000000e+00 -1.00000000e+00 -6.51882086e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.579007324492807,0.3738821392895804,0.4186820713666819,82.27265562912855,0.6232303348760098,0.3864860690044958,0.8351662241866914,0.07188322243590095,0.4107418421240776,0.6197936788270284,0.4100643746079622,0.2802203177845197,0.13434118107946955,0.26327291339534975 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038757261586592224 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.4459,0.37760298,0.41925068,82.8854,0.62221829,0.88730922,0.33890214,0.073761239,0.91023469,0.11657456,0.40870323,0.78074371,0.63552476,0.26525673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.71587e+00 -5.84385e-07 -1.83859e+00] (Cartesian), [-0.99999177 -0.9999921 -0.50001324] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.445946725838155,0.3776044743172223,0.4192438665280802,82.88539679397749,0.6222181233921279,0.3873172917257983,0.8389019754496372,0.07374799732812809,0.41024276011361094,0.6165743922426388,0.408689984836228,0.2807517789516305,0.13552460099732097,0.26524349037138495 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.97351879e-17 8.49699254e-18] [ 0.00000000e+00 1.00000000e+00 -1.10093593e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.445946725838155,0.3776044743172223,0.4192438665280802,82.88539679397749,0.6222181233921279,0.3873172917257983,0.8389019754496372,0.07374799732812809,0.41024276011361094,0.6165743922426388,0.408689984836228,0.2807517789516305,0.13552460099732097,0.26524349037138495 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038489435688792424 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.3148,0.38081333,0.41576845,85.226,0.62092386,0.88910809,0.34606713,0.073691684,0.90843558,0.11184949,0.40068708,0.7831841,0.63837146,0.27087352 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.53659e-01 -2.77104e-07 -3.84614e+00] (Cartesian), [-1.18430224e-06 -1.34053920e-06 -1.00000141e+00] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.31477096117891,0.38081743935545787,0.4157693296848915,85.22595414255599,0.3790760596495055,0.6108906523209587,0.8460670553165499,0.9263069041871472,0.5915631541771764,0.6118494137851086,0.599311508128531,0.7168146400413307,0.13837137821688822,0.7291250702777621 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.69932006e-17 -1.68337147e-17] [ 0.00000000e+00 1.00000000e+00 -4.39781502e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.31477096117891,0.38081743935545787,0.4157693296848915,85.22595414255599,0.3790760596495055,0.6108906523209587,0.8460670553165499,0.9263069041871472,0.5915631541771764,0.6118494137851086,0.599311508128531,0.7168146400413307,0.13837137821688822,0.7291250702777621 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003880517626891257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.2195,0.37906611,0.41733283,85.3478,0.61507602,0.89021712,0.34843303,0.07548042,0.90730278,0.10700089,0.40262977,0.78281,0.63571358,0.27529622 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.65989e+00 2.14864e-07 -3.49911e+00] (Cartesian), [-0.99999869 -0.99999857 -0.99999119] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.219509792541894,0.37906811021238296,0.41733447617566016,85.34778553256051,0.384924039537454,0.3902184950505716,0.15156703461606055,0.07548922677561953,0.40730415152923616,0.3929991687737075,0.40263858110398276,0.2828113747998753,0.8642864790629,0.275305027796628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.19293681e-17 -2.93716869e-18] [ 0.00000000e+00 1.00000000e+00 2.55179059e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.219509792541894,0.37906811021238296,0.41733447617566016,85.34778553256051,0.384924039537454,0.3902184950505716,0.15156703461606055,0.07548922677561953,0.40730415152923616,0.3929991687737075,0.40263858110398276,0.2828113747998753,0.8642864790629,0.275305027796628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003907952910638418 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.929,0.3771755,0.44305073,82.8252,0.60801566,0.89401533,0.33889416,0.082142984,0.90322867,0.10047328,0.41836569,0.78053179,0.59888728,0.30178061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.33497e-01 3.38435e-07 -3.91984e+00] (Cartesian), [-1.34053064e-06 -1.13954672e-06 -9.99984988e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.928984345062954,0.37717413020693313,0.4430555814937835,82.82516968894046,0.3919844440277195,0.6059834328623885,0.8388942616032139,0.9178720284023012,0.5967700867587231,0.600473376763333,0.5816493181824571,0.7194669729560483,0.098887375909639,0.6982344016693665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.87380077e-16 -1.32268099e-17] [ 0.00000000e+00 1.00000000e+00 1.26861602e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.928984345062954,0.37717413020693313,0.4430555814937835,82.82516968894046,0.3919844440277195,0.6059834328623885,0.8388942616032139,0.9178720284023012,0.5967700867587231,0.600473376763333,0.5816493181824571,0.7194669729560483,0.098887375909639,0.6982344016693665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038742858046857515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8736,0.37674675,0.4400018,82.8903,0.60798521,0.89490997,0.34252333,0.082598598,0.90305167,0.097256148,0.41495357,0.77989326,0.59617259,0.30367591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.63023e-01 -5.41574e-07 -1.93442e+00] (Cartesian), [-1.98047376e-06 -2.30446529e-06 -5.00008482e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.873560069355854,0.3767525926473177,0.44000023285526396,82.89034610525616,0.6079850497644635,0.3949078290889054,0.8425231674724527,0.08259011510426073,0.40304952867985344,0.5972559858471291,0.41494509188817963,0.2798911170222227,0.09617243248448515,0.3036674299820916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.76879505e-18 -2.25771494e-18] [ 0.00000000e+00 1.00000000e+00 -3.23814774e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.873560069355854,0.3767525926473177,0.44000023285526396,82.89034610525616,0.6079850497644635,0.3949078290889054,0.8425231674724527,0.08259011510426073,0.40304952867985344,0.5972559858471291,0.41494509188817963,0.2798911170222227,0.09617243248448515,0.3036674299820916 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00385209610211354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.7907,0.37876392,0.43825861,82.6534,0.60921758,0.89581412,0.34546447,0.083820716,0.90294386,0.094786947,0.41279072,0.77876758,0.59444409,0.30460824 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.31819e+00 -4.41101e-07 -3.73513e+00] (Cartesian), [-0.99999776 -0.99999802 -0.99998284] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.790714462513721,0.3787590968297052,0.4382621703436885,82.65336604935356,0.39078228443612484,0.3958162323509544,0.1545353960300661,0.08383787539075183,0.9029459711752441,0.9052129205805652,0.412807878161195,0.2787696890365112,0.9055557751990544,0.3046253999291655 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.02249583e-17 -1.89184811e-18] [ 0.00000000e+00 -1.00000000e+00 1.24829248e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.790714462513721,0.3787590968297052,0.4382621703436885,82.65336604935356,0.39078228443612484,0.3958162323509544,0.1545353960300661,0.08383787539075183,0.9029459711752441,0.9052129205805652,0.412807878161195,0.2787696890365112,0.9055557751990544,0.3046253999291655 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038409831324366585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.687,0.38265224,0.43776908,82.2135,0.60906374,0.89674158,0.34527871,0.085277278,0.90271757,0.093773102,0.41267885,0.77791017,0.59318829,0.30566098 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.35788e-01 -3.07709e-07 -3.76496e+00] (Cartesian), [-3.62739367e-07 -5.47878977e-07 -9.99996277e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.686992875688789,0.3826497076934731,0.43777016237817207,82.21347676125617,0.39093616930800745,0.3967411212616758,0.1547211952677229,0.0852810008055509,0.9027171136349452,0.9062268057072129,0.4126825718134117,0.2779097187920372,0.9068116205115446,0.30566469870413626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.28411643e-16 3.81098489e-17] [ 0.00000000e+00 -1.00000000e+00 3.66584250e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.686992875688789,0.3826497076934731,0.43777016237817207,82.21347676125617,0.39093616930800745,0.3967411212616758,0.1547211952677229,0.0852810008055509,0.9027171136349452,0.9062268057072129,0.4126825718134117,0.2779097187920372,0.9068116205115446,0.30566469870413626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003830274305553486 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5517,0.38687045,0.44229802,81.8105,0.60799332,0.89716999,0.34537246,0.085889653,0.90249331,0.094649288,0.41513557,0.77661811,0.59041137,0.30964385 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.43391e-01 1.15140e-07 -3.74316e+00] (Cartesian), [-2.29084648e-06 -2.22124200e-06 -9.99993243e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.55166652770999,0.38687288456121616,0.44230196985600545,81.81052374909288,0.39200671302298573,0.3971677362365258,0.15462757820357534,0.08589641045347363,0.9024910569759808,0.9053507463092993,0.41514232910364046,0.2766158553295528,0.9095886696326484,0.30965060593508564 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.96393661e-18 -2.26130816e-17] [ 0.00000000e+00 1.00000000e+00 -1.21436713e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.55166652770999,0.38687288456121616,0.44230196985600545,81.81052374909288,0.39200671302298573,0.3971677362365258,0.15462757820357534,0.08589641045347363,0.9024910569759808,0.9053507463092993,0.41514232910364046,0.2766158553295528,0.9095886696326484,0.30965060593508564 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038261593422153142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.2869,0.39808614,0.45681739,81.1399,0.61140225,0.89770878,0.34653378,0.088289857,0.90346011,0.098513645,0.41905041,0.77416265,0.58771813,0.31464832 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.56522e+00 2.32372e-07 -1.92978e+00] (Cartesian), [-0.99999914 -0.999999 -0.49998757] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.286907733674024,0.39808806345411835,0.4568223028944192,81.13993576445598,0.6114023207965684,0.6022921499068896,0.15346629507779472,0.9117225703680436,0.5965408185523977,0.40148642524135353,0.580962020031839,0.7258382847472173,0.9122819369959783,0.6853641058650479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.77232934e-17 -1.68171091e-17] [ 0.00000000e+00 1.00000000e+00 1.26385790e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.286907733674024,0.39808806345411835,0.4568223028944192,81.13993576445598,0.6114023207965684,0.6022921499068896,0.15346629507779472,0.9117225703680436,0.5965408185523977,0.40148642524135353,0.580962020031839,0.7258382847472173,0.9122819369959783,0.6853641058650479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038625710360460598 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.829,0.42194405,0.48794227,82.0547,0.6137964,0.89473789,0.34419534,0.088098313,0.90592719,0.10346547,0.4199074,0.77312037,0.5885666,0.3135615 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.57258e-01 -5.20333e-07 -1.89266e+00] (Cartesian), [ 2.32013814e-07 -8.30186986e-08 -5.00007218e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.828994523190458,0.4219393213349829,0.48793909850229156,82.05467001902144,0.6137962441218512,0.6052621880179201,0.15580450080567967,0.9118944688174935,0.5940728823969359,0.39653437445627926,0.580085382139554,0.7268797079885803,0.9114332416583487,0.6864312793309444 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.79435205e-17 2.68959505e-17] [ 0.00000000e+00 -1.00000000e+00 -5.67060020e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=7.828994523190458,0.4219393213349829,0.48793909850229156,82.05467001902144,0.6137962441218512,0.6052621880179201,0.15580450080567967,0.9118944688174935,0.5940728823969359,0.39653437445627926,0.580085382139554,0.7268797079885803,0.9114332416583487,0.6864312793309444 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004003380586451164 INFO:kim_tools.aflow_util.core:Found non-matching Pearson symbol in labels A2B5_mC28_15_f_e2f and A2B5_oC28_66_l_agl INFO:kim_tools.aflow_util.core:Redetected prototype label A2B5_oC28_66_l_agl does not match nominal A2B5_mC28_15_f_e2f. 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 0.0038070461992349746 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5381,0.38775882,0.41546702,81.1809,0.56622355,0.8782866,0.30930887,0.077861575,0.90097143,0.07923399,0.4078181,0.78492495,0.59791424,0.29536531 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19056e+01 -2.40855e-07 -2.36846e+00] (Cartesian), [-1.00000036 -1.00000047 -0.50000849] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.53810282919848,0.38776072251047905,0.4154646893174338,81.1809388981377,0.5662235007688148,0.3782861806954845,0.8093088204667893,0.07785308469022545,0.9009710148505288,0.07923393597159797,0.407809606382596,0.28492453980981125,0.09791418840694914,0.2953568212167301 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.16357846e-17 -1.97929779e-18] [ 0.00000000e+00 1.00000000e+00 -1.07431155e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.53810282919848,0.38776072251047905,0.4154646893174338,81.1809388981377,0.5662235007688148,0.3782861806954845,0.8093088204667893,0.07785308469022545,0.9009710148505288,0.07923393597159797,0.407809606382596,0.28492453980981125,0.09791418840694914,0.2953568212167301 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038074249686618033 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5432,0.38784739,0.41553469,81.1877,0.56615666,0.87829645,0.30925027,0.077893793,0.90098307,0.079184065,0.4077931,0.78493898,0.59790276,0.29538714 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67557e-01 2.34653e-08 -2.36997e+00] (Cartesian), [-1.56300084e-06 -1.55251824e-06 -5.00000936e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.543162217181896,0.38784854805151053,0.41553526359303117,81.18771735279509,0.5661566680544617,0.6217019886442265,0.19074973961156758,0.9221052711223117,0.09901537486431522,0.920815940326366,0.5922059589706528,0.7150594578328351,0.9020972483762152,0.704611924946217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.60928020e-17 3.81508954e-18] [ 0.00000000e+00 -1.00000000e+00 2.06446953e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.543162217181896,0.38784854805151053,0.41553526359303117,81.18771735279509,0.5661566680544617,0.6217019886442265,0.19074973961156758,0.9221052711223117,0.09901537486431522,0.920815940326366,0.5922059589706528,0.7150594578328351,0.9020972483762152,0.704611924946217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038076222661391043 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5484,0.38791521,0.41565065,81.1918,0.56610215,0.8783154,0.30917968,0.077943972,0.90098767,0.079140634,0.40777349,0.78495541,0.59777557,0.2955367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67681e-01 -5.00319e-07 -2.37171e+00] (Cartesian), [-1.03306768e-06 -1.25643641e-06 -4.99995219e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.548378160139452,0.38791237513134386,0.4156535345401095,81.19184666563118,0.5661020422854542,0.6216834528150146,0.1908202088133921,0.922060808646259,0.09901118063772141,0.9208592542341153,0.592231293171293,0.7150434484420867,0.9022243140403733,0.7044680839804878 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.35637307e-17 1.59254391e-17] [ 0.00000000e+00 -1.00000000e+00 1.59254391e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.548378160139452,0.38791237513134386,0.4156535345401095,81.19184666563118,0.5661020422854542,0.6216834528150146,0.1908202088133921,0.922060808646259,0.09901118063772141,0.9208592542341153,0.592231293171293,0.7150434484420867,0.9022243140403733,0.7044680839804878 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003807824974955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5536,0.38797431,0.41577517,81.1962,0.56604666,0.87833466,0.30910879,0.07799501,0.90099257,0.079096314,0.4077538,0.78497195,0.59764769,0.29568741 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15536e+01 -5.49981e-07 9.40403e-04] (Cartesian), [-9.99996388e-01 -9.99996634e-01 -2.01037927e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.553638868986637,0.3879770070179028,0.4157726217450205,81.19616384970813,0.4339532146251206,0.6216688302426614,0.8091086695026611,0.9220029795313764,0.0990109158568393,0.07909619097414955,0.5922441851086917,0.7150315384381436,0.09764756887527802,0.7043105842467572 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 3.09221922e-16 4.13780225e-17] [0.00000000e+00 1.00000000e+00 1.36224469e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.553638868986637,0.3879770070179028,0.4157726217450205,81.19616384970813,0.4339532146251206,0.6216688302426614,0.8091086695026611,0.9220029795313764,0.0990109158568393,0.07909619097414955,0.5922441851086917,0.7150315384381436,0.09764756887527802,0.7043105842467572 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038080328138717294 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5589,0.38804731,0.41589598,81.2006,0.56599028,0.87835423,0.3090375,0.078046627,0.90099774,0.079051231,0.40773376,0.78498863,0.59751888,0.29583938 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19268e+01 9.73625e-07 -2.37420e+00] (Cartesian), [-0.99999316 -0.99999272 -0.50000571] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.558945561540325,0.3880422820170096,0.41589277386030005,81.20061711630547,0.5659904988102527,0.6216528326027293,0.1909627204647003,0.9219476585727653,0.09900932601867152,0.920948986162886,0.5922605246963246,0.7150184356311031,0.9024813352831433,0.7041549076454541 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.37941539e-07 1.00000062e+00 5.44156796e-08] [ 1.00000027e+00 -2.37941539e-07 1.78766059e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.558945561540325,0.3880422820170096,0.41589277386030005,81.20061711630547,0.5659904988102527,0.6216528326027293,0.1909627204647003,0.9219476585727653,0.09900932601867152,0.920948986162886,0.5922605246963246,0.7150184356311031,0.9024813352831433,0.7041549076454541 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038082458596723698 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5643,0.38810823,0.41601307,81.2052,0.56593299,0.87837412,0.30896578,0.078098839,0.90100317,0.079005359,0.40771334,0.78500544,0.59738912,0.29599265 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.36121e-01 -1.10085e-08 -4.75424e+00] (Cartesian), [-2.07110834e-07 -2.12016365e-07 -9.99995849e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.564299402257301,0.3881082088161414,0.41601401170571073,81.20520707959139,0.43406701155546235,0.37837391075584215,0.19103421508536972,0.07810298973949692,0.9010029584843506,0.9209946384239586,0.40771749097873444,0.2850052281255,0.902610874164231,0.2959968018431556 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.41243086e-17 -1.59815703e-18] [ 0.00000000e+00 -1.00000000e+00 1.22796308e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.564299402257301,0.3881082088161414,0.41601401170571073,81.20520707959139,0.43406701155546235,0.37837391075584215,0.19103421508536972,0.07810298973949692,0.9010029584843506,0.9209946384239586,0.40771749097873444,0.2850052281255,0.902610874164231,0.2959968018431556 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00380846421749357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5697,0.38817774,0.41613871,81.2099,0.56587476,0.87839434,0.30889364,0.078151656,0.90100887,0.078958679,0.40769253,0.78502239,0.59725839,0.29614724 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15304 2.24555 -2.37822] (Cartesian), [-1.00000329e+00 4.16601799e-06 -5.00007688e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.569701632954548,0.38817479160309304,0.41613633359691926,81.20994165875526,0.5658784893338658,0.37839477453785486,0.8088973719160895,0.07814396806991097,0.9010093133390606,0.07896240660033034,0.40768483974389325,0.28502282647132926,0.09726212079389758,0.2961395557662474 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.64175745e-17 -1.39039294e-17] [ 0.00000000e+00 1.00000000e+00 1.61175063e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.569701632954548,0.38817479160309304,0.41613633359691926,81.20994165875526,0.5658784893338658,0.37839477453785486,0.8088973719160895,0.07814396806991097,0.9010093133390606,0.07896240660033034,0.40768483974389325,0.28502282647132926,0.09726212079389758,0.2961395557662474 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038086880716206666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5752,0.38824383,0.41626063,81.2148,0.56581557,0.87841488,0.30882108,0.078205089,0.90101486,0.078911156,0.40767131,0.78503948,0.59712667,0.29630318 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68342e-01 -8.56357e-07 -2.38084e+00] (Cartesian), [-1.77602274e-06 -2.15713729e-06 -5.00005414e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.575153414819026,0.3882420464622197,0.416259747254357,81.21483068988778,0.5658153826867793,0.3784129177263622,0.8088208937368659,0.07819967491134339,0.9010128951415131,0.0789109656967556,0.40766589355005256,0.2850375134512717,0.09712648262419571,0.29629776323514756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.04378536e-17 1.21310724e-17] [ 0.00000000e+00 -1.00000000e+00 -7.03236401e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.575153414819026,0.3882420464622197,0.416259747254357,81.21483068988778,0.5658153826867793,0.3784129177263622,0.8088208937368659,0.07819967491134339,0.9010128951415131,0.0789109656967556,0.40766589355005256,0.2850375134512717,0.09712648262419571,0.29629776323514756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038089171411147746 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5807,0.38830986,0.41638243,81.2199,0.56575539,0.87843576,0.30874808,0.078259156,0.90102113,0.078862774,0.40764965,0.78505672,0.59699395,0.29646051 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68460e-01 4.05789e-07 -2.38268e+00] (Cartesian), [-1.76713755e-06 -1.58666191e-06 -4.99999267e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.580656161725292,0.3883099518224246,0.41638431013889,81.21985276662342,0.5657554844360188,0.6215625591214835,0.19125201448321255,0.9217415773377575,0.09897719166919172,0.9211373160617334,0.5923510844923396,0.7149416009317755,0.9030061430231074,0.7035402239028694 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.57988694e-07 -1.00000051e+00 -6.77484925e-08] [-9.99999684e-01 5.57988695e-07 5.55233133e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.580656161725292,0.3883099518224246,0.41638431013889,81.21985276662342,0.5657554844360188,0.6215625591214835,0.19125201448321255,0.9217415773377575,0.09897719166919172,0.9211373160617334,0.5923510844923396,0.7149416009317755,0.9030061430231074,0.7035402239028694 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003809151912792969 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5862,0.38837583,0.41651275,81.225,0.5656942,0.87845699,0.3086746,0.078313883,0.9010277,0.07881351,0.40762754,0.78507412,0.59686019,0.29661928 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19548e+01 7.83280e-07 -2.38233e+00] (Cartesian), [-1.00000161 -1.00000126 -0.50000888] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.586211133761886,0.38837852900444014,0.4165100067404963,81.2250252785945,0.5656943706799076,0.3784555523730999,0.8086747702906409,0.07830500833531362,0.9010262679105625,0.07881368438259831,0.4076186600986691,0.28507268487561466,0.09686036582249329,0.29661040394683935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.66397403e-16 2.25305278e-18] [ 0.00000000e+00 1.00000000e+00 -1.45601245e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.586211133761886,0.38837852900444014,0.4165100067404963,81.2250252785945,0.5656943706799076,0.3784555523730999,0.8086747702906409,0.07830500833531362,0.9010262679105625,0.07881368438259831,0.4076186600986691,0.28507268487561466,0.09686036582249329,0.29661040394683935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038093921822211774 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5918,0.38844701,0.41663935,81.2304,0.56563193,0.87847856,0.30860074,0.078369235,0.90103455,0.078763294,0.40760497,0.78509167,0.59672539,0.29677942 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19605e+01 3.68923e-07 -2.38395e+00] (Cartesian), [-0.99999902 -0.99999886 -0.50000529] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.591819463851976,0.38844781876199397,0.41663684621754404,81.23037123813987,0.5656320073121897,0.3784796232771943,0.808600819857904,0.07836394429301574,0.9010356075559949,0.07876337573601357,0.4075996822107384,0.2850927300992876,0.09672547017756343,0.29677413204921477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.53950649e-17 1.62208719e-18] [ 0.00000000e+00 1.00000000e+00 -9.57340831e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.591819463851976,0.38844781876199397,0.41663684621754404,81.23037123813987,0.5656320073121897,0.3784796232771943,0.808600819857904,0.07836394429301574,0.9010356075559949,0.07876337573601357,0.4075996822107384,0.2850927300992876,0.09672547017756343,0.29677413204921477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038096382383379103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5975,0.38851477,0.41676223,81.2359,0.56556857,0.87850049,0.30852639,0.078425278,0.9010417,0.078712137,0.40758191,0.78510938,0.59658951,0.29694108 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.37628e-01 -6.17430e-07 -4.77677e+00] (Cartesian), [-7.90303722e-07 -1.06436210e-06 -9.99992073e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.597482853875809,0.38851778612916815,0.4167648625205629,81.235868631909,0.43443128964605104,0.3784995604548371,0.1914734761404138,0.0784332056830015,0.9010407730603327,0.9212877257894313,0.40758984213801686,0.28510845403375584,0.9034103505771063,0.29694900275501457 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.01724233e-16 1.17715505e-17] [0.00000000e+00 1.00000000e+00 1.38553068e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.597482853875809,0.38851778612916815,0.4167648625205629,81.235868631909,0.43443128964605104,0.3784995604548371,0.1914734761404138,0.0784332056830015,0.9010407730603327,0.9212877257894313,0.40758984213801686,0.28510845403375584,0.9034103505771063,0.29694900275501457 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003809890142107946 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6032,0.38859108,0.41689362,81.2415,0.56550409,0.87852278,0.30845158,0.078482029,0.90104916,0.078659987,0.40755837,0.78512726,0.59645255,0.29710424 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.53946 -2.25445 -4.77913] (Cartesian), [ 3.75892169e-06 -1.00000275e+00 -9.99999507e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603202657522512,0.38858845910464623,0.4168940584234694,81.24153496233207,0.43449265515602253,0.37852328049345485,0.19154516719769094,0.07848252161531066,0.9010496668151835,0.921336757436736,0.4075588613176697,0.2851277659193616,0.9035441960150982,0.29710472880873207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.36424680e-18 1.78011039e-17] [ 0.00000000e+00 -1.00000000e+00 1.78011039e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.603202657522512,0.38858845910464623,0.4168940584234694,81.24153496233207,0.43449265515602253,0.37852328049345485,0.19154516719769094,0.07848252161531066,0.9010496668151835,0.921336757436736,0.4075588613176697,0.2851277659193616,0.9035441960150982,0.29710472880873207 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003810147635868054 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.609,0.38865535,0.41702128,81.2473,0.56543847,0.87854543,0.30837626,0.078539419,0.90105693,0.078606856,0.40753421,0.78514532,0.59631443,0.29726898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.38115e-01 -9.99162e-07 -4.78459e+00] (Cartesian), [-1.10329011e-06 -1.54618656e-06 -9.99991195e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.60898050972533,0.3886597965615471,0.4170245376310089,81.24733439894072,0.4345613117995203,0.3785441046327733,0.191623518439336,0.07854822387166638,0.9010556080413892,0.9213929221359948,0.4075430137518792,0.2851439951370296,0.9036853436511297,0.2972777808755158 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.76882713e-07 9.99999573e-01 -6.36947780e-08] [ 1.00000042e+00 5.76882713e-07 6.35206387e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.60898050972533,0.3886597965615471,0.4170245376310089,81.24733439894072,0.4345613117995203,0.3785441046327733,0.191623518439336,0.07854822387166638,0.9010556080413892,0.9213929221359948,0.4075430137518792,0.2851439951370296,0.9036853436511297,0.2972777808755158 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003810411500032848 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6148,0.38873678,0.41715742,81.2533,0.56537163,0.87856846,0.30830049,0.078597577,0.90106502,0.078552646,0.40750956,0.78516355,0.5961752,0.29743527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19840e+01 -1.13540e-06 -2.39055e+00] (Cartesian), [-1.00000047 -1.00000098 -0.50000384] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.614817685728248,0.38873189515574247,0.4171561871048828,81.25333471195763,0.5653713745232488,0.3785677388377724,0.8083002375096123,0.0785937341328764,0.9010642995289266,0.07855239432211351,0.40750571850724615,0.2851628290986006,0.09617495210041403,0.29743142758612495 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.03787042e-16 1.54418943e-17] [0.00000000e+00 1.00000000e+00 7.13457206e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.614817685728248,0.38873189515574247,0.4171561871048828,81.25333471195763,0.5653713745232488,0.3785677388377724,0.8083002375096123,0.0785937341328764,0.9010642995289266,0.07855239432211351,0.40750571850724615,0.2851628290986006,0.09617495210041403,0.29743142758612495 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00381068134981048 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6207,0.38880618,0.41728984,81.2595,0.5653036,0.87859188,0.30822425,0.078656496,0.90107345,0.078497316,0.40748431,0.78518197,0.5960348,0.29760323 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16207e+01 -2.92202e-07 4.11018e-03] (Cartesian), [-9.99998535e-01 -9.99998664e-01 -8.92398051e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62071634102935,0.3888046808687621,0.41728909850507373,81.25950709020135,0.43469633280604114,0.621409517931466,0.8082241805609987,0.9213426114829497,0.09892795189597292,0.07849725095490612,0.5925147979039587,0.7148194306188738,0.09603473103171106,0.7023958800524974 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.83779664e-17 -1.17501635e-17] [ 0.00000000e+00 1.00000000e+00 1.04419514e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.62071634102935,0.3888046808687621,0.41728909850507373,81.25950709020135,0.43469633280604114,0.621409517931466,0.8082241805609987,0.9213426114829497,0.09892795189597292,0.07849725095490612,0.5925147979039587,0.7148194306188738,0.09603473103171106,0.7023958800524974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003810957457908195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6267,0.38888077,0.41741853,81.2659,0.56523419,0.87861569,0.30814745,0.078716144,0.9010822,0.078440918,0.40745851,0.78520058,0.59589317,0.2977728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.38815e-01 8.43890e-07 -4.79661e+00] (Cartesian), [-1.54297181e-06 -1.16968163e-06 -9.99985055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.626677395869086,0.3888782439093931,0.41742328840768983,81.26585799558165,0.43476599971330465,0.37861433075526096,0.1918527352995346,0.07873108869263223,0.9010808415601614,0.9215592686918646,0.4074734566557725,0.28519922622976357,0.9041070141176112,0.29778774785132467 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.74429884e-16 2.21437020e-18] [ 0.00000000e+00 -1.00000000e+00 -1.44547666e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.626677395869086,0.3888782439093931,0.41742328840768983,81.26585799558165,0.43476599971330465,0.37861433075526096,0.1918527352995346,0.07873108869263223,0.9010808415601614,0.9215592686918646,0.4074734566557725,0.28519922622976357,0.9041070141176112,0.29778774785132467 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038112398321237207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6327,0.38895527,0.41755568,81.2724,0.56516349,0.8786399,0.30807017,0.0787766,0.90109129,0.078383323,0.40743209,0.78521939,0.59575034,0.2979441 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.55538 -2.2623 -4.7983 ] (Cartesian), [ 3.50513393e-06 -1.00000327e+00 -9.99987244e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.632703221265844,0.3889525304517026,0.41755877832916566,81.27239310876966,0.4348331214522837,0.3786400155209324,0.1919264428370721,0.07878935530903775,0.9010914086030384,0.9216132902989408,0.40744484605084486,0.2852195127279109,0.9042462733560992,0.29795685818555917 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.52441709e-16 2.76622993e-17] [ 0.00000000e+00 -1.00000000e+00 1.37939979e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.632703221265844,0.3889525304517026,0.41755877832916566,81.27239310876966,0.4348331214522837,0.3786400155209324,0.1919264428370721,0.07878935530903775,0.9010914086030384,0.9216132902989408,0.40744484605084486,0.2852195127279109,0.9042462733560992,0.29795685818555917 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038115288444998583 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6388,0.38902636,0.4176977,81.2791,0.56509142,0.87866451,0.30799236,0.078837819,0.90110073,0.078324561,0.40740496,0.78523841,0.59560624,0.29811719 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69638e-01 3.09210e-07 -2.40249e+00] (Cartesian), [-1.82023836e-07 -4.54413159e-08 -5.00004556e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.638795531070622,0.38902755780969217,0.41769560739780576,81.2791103187837,0.5650914886735858,0.37866439757233294,0.8079924324170348,0.07883326271470192,0.9011006126415086,0.07832462960278526,0.4074004038881509,0.2852382925786572,0.0956063116462951,0.2981126373835974 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.61856103e-16 -4.32404873e-17] [ 0.00000000e+00 -1.00000000e+00 1.51101994e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.638795531070622,0.38902755780969217,0.41769560739780576,81.2791103187837,0.5650914886735858,0.37866439757233294,0.8079924324170348,0.07883326271470192,0.9011006126415086,0.07832462960278526,0.4074004038881509,0.2852382925786572,0.0956063116462951,0.2981126373835974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038118242722215553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.645,0.38910262,0.41783598,81.286,0.56501795,0.87868955,0.30791402,0.078899875,0.90111052,0.078264527,0.40737719,0.78525764,0.59546085,0.29829206 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69771e-01 -2.00004e-07 -2.40461e+00] (Cartesian), [-1.59032184e-06 -1.67860256e-06 -5.00009015e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.644956139804577,0.38910334971780125,0.4178337875284779,81.28602213775686,0.5650179026726028,0.3786879143044015,0.8079139747800623,0.07889086016554048,0.9011088860857777,0.07826448237238744,0.4073681727228715,0.28525600067985524,0.09546080558919202,0.29828304676608886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.44286847e-17 6.83247496e-18] [ 0.00000000e+00 1.00000000e+00 4.02398663e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.644956139804577,0.38910334971780125,0.4178337875284779,81.28602213775686,0.5650179026726028,0.3786879143044015,0.8079139747800623,0.07889086016554048,0.9011088860857777,0.07826448237238744,0.4073681727228715,0.28525600067985524,0.09546080558919202,0.29828304676608886 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003812126464273905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6512,0.3891788,0.41797411,81.2931,0.564943,0.87871501,0.30783513,0.078962765,0.90112068,0.078203204,0.40734868,0.78527708,0.59531415,0.29846878 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69865e-01 1.98118e-07 -2.40670e+00] (Cartesian), [-6.83675748e-07 -5.96291465e-07 -5.00002231e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.651186832786825,0.3891799327275632,0.41797335614758974,81.29312838758732,0.56494304168298,0.3787143706280396,0.8078351758458411,0.07896053366195988,0.9011200397937786,0.07820324810520723,0.4073464454717264,0.2852764412566622,0.09531419095891039,0.29846655129065924 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.02743923e-07 -1.00000034e+00 -2.81964173e-08] [-1.00000019e+00 1.02743923e-07 -5.61338831e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.651186832786825,0.3891799327275632,0.41797335614758974,81.29312838758732,0.56494304168298,0.3787143706280396,0.8078351758458411,0.07896053366195988,0.9011200397937786,0.07820324810520723,0.4073464454717264,0.2852764412566622,0.09531419095891039,0.29846655129065924 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003812435585114425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6575,0.38926013,0.41811709,81.3004,0.56486654,0.87874092,0.30775567,0.079026507,0.9011312,0.078140568,0.40731945,0.78529676,0.59516604,0.29864744 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69974e-01 -8.04243e-07 -2.40887e+00] (Cartesian), [-1.62967107e-07 -5.17433859e-07 -5.00006915e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6574904458548,0.38925725122233373,0.41811433072498266,81.30044118879802,0.5648663614211957,0.3787405846113787,0.8077554946865204,0.07901959151872773,0.9011308636673923,0.07814039029733139,0.4073125394986006,0.28529642340259076,0.09516586131187278,0.2986405256943927 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.69858931e-16 5.01965659e-18] [ 0.00000000e+00 1.00000000e+00 2.18134779e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6574904458548,0.38925725122233373,0.41811433072498266,81.30044118879802,0.5648663614211957,0.3787405846113787,0.8077554946865204,0.07901959151872773,0.9011308636673923,0.07814039029733139,0.4073125394986006,0.28529642340259076,0.09516586131187278,0.2986405256943927 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038127517683596147 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6639,0.38933804,0.41825633,81.308,0.56478851,0.87876728,0.30767565,0.07909111,0.90114211,0.078076557,0.40728943,0.78531667,0.59501656,0.29882803 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70087e-01 9.76744e-07 -2.41102e+00] (Cartesian), [-1.32631942e-06 -8.96145317e-07 -5.00002192e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.663868211230612,0.3893353856681859,0.41825675038771687,81.30796062367078,0.5647887296089596,0.6212316094427002,0.1923245678416666,0.9209066979241649,0.09885677758330269,0.9219236583248709,0.592708382770468,0.7146822141594771,0.9049836553453345,0.7011697825726448 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.61557310e-16 5.03069566e-18] [ 0.00000000e+00 -1.00000000e+00 5.22551914e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.663868211230612,0.3893353856681859,0.41825675038771687,81.30796062367078,0.5647887296089596,0.6212316094427002,0.1923245678416666,0.9209066979241649,0.09885677758330269,0.9219236583248709,0.592708382770468,0.7146822141594771,0.9049836553453345,0.7011697825726448 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003813075008150107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6703,0.38941587,0.41840398,81.3157,0.56470885,0.8787941,0.30759503,0.079156658,0.90115341,0.078011108,0.40725862,0.78533684,0.59486565,0.29901065 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20405e+01 -1.67403e-07 -2.40577e+00] (Cartesian), [-0.99999957 -0.99999965 -0.50000762] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.670322879692412,0.3894143162670109,0.41840065132982945,81.31569008137852,0.5647088100558826,0.37879448706639773,0.807594996949047,0.07914904177749271,0.9011537958098701,0.07801107129138346,0.40725100779415113,0.28533722568322983,0.0948656134820387,0.2990030364297802 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.56157376e-07 -1.00000068e+00 -5.89760304e-08] [-1.00000030e+00 2.56157376e-07 -2.76912425e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.670322879692412,0.3894143162670109,0.41840065132982945,81.31569008137852,0.5647088100558826,0.37879448706639773,0.807594996949047,0.07914904177749271,0.9011537958098701,0.07801107129138346,0.40725100779415113,0.28533722568322983,0.0948656134820387,0.2990030364297802 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038134058926689515 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6769,0.3894955,0.41854431,81.3236,0.56462751,0.8788214,0.30751382,0.079223076,0.9011651,0.077944185,0.40722692,0.78535725,0.59471324,0.29919534 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70305e-01 7.34002e-07 -2.41543e+00] (Cartesian), [-2.13216020e-06 -1.80938479e-06 -4.99999173e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.676856645219958,0.3894940680611913,0.4185460463071758,81.323646677981,0.5646276745408858,0.6211766315065632,0.19248634153984112,0.9207777507009007,0.09883292777691288,0.9220559762238598,0.5927739073773408,0.7146407796285776,0.905286923359718,0.7008054889751671 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.57511867e-08 1.00000019e+00 8.62726103e-09] [ 1.00000027e+00 5.57511867e-08 2.08528380e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.676856645219958,0.3894940680611913,0.4185460463071758,81.323646677981,0.5646276745408858,0.6211766315065632,0.19248634153984112,0.9207777507009007,0.09883292777691288,0.9220559762238598,0.5927739073773408,0.7146407796285776,0.905286923359718,0.7008054889751671 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003813744153003075 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6835,0.38957504,0.41869303,81.3318,0.56454441,0.87884918,0.30743198,0.079290453,0.90117721,0.07787573,0.40719435,0.78537793,0.5945593,0.29938215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70401e-01 -3.31412e-07 -2.41770e+00] (Cartesian), [-1.11773501e-06 -1.26335990e-06 -5.00002633e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.683471897588923,0.3895746561879536,0.4186929897368709,81.33182719086685,0.5645443362547475,0.37884799047786455,0.8074319075985597,0.07928781986138134,0.9011760195481575,0.07787565745721872,0.40719171603345394,0.285376741749108,0.09455923182774131,0.2993795154235812 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.20588348e-07 9.99999701e-01 -3.90732482e-08] [ 1.00000017e+00 3.20588348e-07 3.11830426e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.683471897588923,0.3895746561879536,0.4186929897368709,81.33182719086685,0.5645443362547475,0.37884799047786455,0.8074319075985597,0.07928781986138134,0.9011760195481575,0.07787565745721872,0.40719171603345394,0.285376741749108,0.09455923182774131,0.2993795154235812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00381409041944248 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6902,0.38965116,0.418838,81.3403,0.56445949,0.87887747,0.30734951,0.079358791,0.90118974,0.077805677,0.40716084,0.78539888,0.59440379,0.29957115 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.40980e-01 -1.05104e-06 -4.83989e+00] (Cartesian), [-1.13769936e-06 -1.59917299e-06 -9.99990159e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.690171340157983,0.3896560969343157,0.4188414837043345,81.34025316243196,0.43554027945538554,0.37887610235962277,0.19265025443360823,0.07936863157207608,0.9011883708314798,0.9221940920857871,0.40717067654234684,0.2853975164058038,0.9055959794687584,0.2995809943032315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.17912096e-16 -2.54587418e-17] [ 0.00000000e+00 -1.00000000e+00 -1.15809540e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.690171340157983,0.3896560969343157,0.4188414837043345,81.34025316243196,0.43554027945538554,0.37887610235962277,0.19265025443360823,0.07936863157207608,0.9011883708314798,0.9221940920857871,0.40717067654234684,0.2853975164058038,0.9055959794687584,0.2995809943032315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003814444463162894 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.697,0.38974096,0.41898777,81.3489,0.56437269,0.87890628,0.3072664,0.079428145,0.9012027,0.077733976,0.40712636,0.78542013,0.59424667,0.29976244 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.41189e-01 1.03684e-06 -4.84452e+00] (Cartesian), [-2.45047239e-06 -1.99559364e-06 -9.99991865e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.69695768878176,0.38973837214953305,0.4189916171918703,81.34891132439176,0.43562753816292765,0.37890405238370595,0.19273383062582083,0.07943628007136105,0.9012004751672971,0.9222662518361797,0.4071344938523289,0.28541790364333997,0.9057535605377572,0.2997705791008225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.00794505e-17 -1.13279846e-17] [ 0.00000000e+00 -1.00000000e+00 1.38870937e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.69695768878176,0.38973837214953305,0.4189916171918703,81.34891132439176,0.43562753816292765,0.37890405238370595,0.19273383062582083,0.07943628007136105,0.9012004751672971,0.9222662518361797,0.4071344938523289,0.28541790364333997,0.9057535605377572,0.2997705791008225 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038148062374530048 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7038,0.38982211,0.41914592,81.3578,0.5642838,0.87893564,0.30718264,0.079498479,0.90121608,0.077660433,0.40709073,0.78544168,0.5940877,0.29995616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.20745e+01 1.47621e-07 -2.41443e+00] (Cartesian), [-0.99999876 -0.9999987 -0.50000565] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.703833711124293,0.38982152972890705,0.4191434206181123,81.35782070512903,0.564283829316975,0.37893691370218296,0.807182673594139,0.0794928294076418,0.9012173543113153,0.07766046581551071,0.4070850773658279,0.28544295420145804,0.09408773680989274,0.29995050574641047 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.45679576e-16 -2.97169098e-17] [ 0.00000000e+00 -1.00000000e+00 1.19164536e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.703833711124293,0.38982152972890705,0.4191434206181123,81.35782070512903,0.564283829316975,0.37893691370218296,0.807182673594139,0.0794928294076418,0.9012173543113153,0.07766046581551071,0.4070850773658279,0.28544295420145804,0.09408773680989274,0.29995050574641047 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038151774267008247 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7108,0.38990504,0.41929672,81.367,0.56419296,0.87896552,0.30709817,0.079569956,0.90122995,0.077585252,0.40705427,0.78546353,0.59392726,0.30015216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24523e+01 -1.60291e-07 -4.84314e+00] (Cartesian), [-0.99999591 -0.99999598 -0.99999854] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.710802004760037,0.3899056004293469,0.4192968569439557,81.36701204901415,0.4358070048741872,0.3789695682314349,0.19290179454160591,0.07957141314685856,0.9012340024199537,0.922414712396506,0.40705572677560187,0.28546757669038425,0.9060727024660121,0.30015361666093177 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.18959485e-07 9.99999463e-01 -6.01826353e-08] [ 1.00000008e+00 4.18959485e-07 3.13730221e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.710802004760037,0.3899056004293469,0.4192968569439557,81.36701204901415,0.4358070048741872,0.3789695682314349,0.19290179454160591,0.07957141314685856,0.9012340024199537,0.922414712396506,0.40705572677560187,0.28546757669038425,0.9060727024660121,0.30015361666093177 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038155572055887893 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7179,0.38999309,0.41945229,81.3765,0.56410012,0.87899595,0.307013,0.079642566,0.9012443,0.077508245,0.40701672,0.78548568,0.59376512,0.30035058 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70885e-01 -8.55905e-07 -2.42941e+00] (Cartesian), [-1.08066580e-06 -1.45525295e-06 -5.00002893e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.717866328788618,0.3899905990874937,0.4194519612286758,81.37647007158323,0.5640999362941049,0.3789946856941895,0.8070128176792946,0.07963967352754686,0.9012430335483108,0.07750805777495103,0.4070138314677103,0.2854844157445606,0.09376493362494219,0.30034768281142865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.54427221e-17 -1.72411464e-17] [ 0.00000000e+00 1.00000000e+00 1.10306522e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.717866328788618,0.3899905990874937,0.4194519612286758,81.37647007158323,0.5640999362941049,0.3789946856941895,0.8070128176792946,0.07963967352754686,0.9012430335483108,0.07750805777495103,0.4070138314677103,0.2854844157445606,0.09376493362494219,0.30034768281142865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038159456582415154 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.725,0.39008102,0.41960768,81.3862,0.56400494,0.87902699,0.30692713,0.0797163,0.90125912,0.077429226,0.40697797,0.78550819,0.59360105,0.30055165 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24669e+01 8.56901e-07 -4.85147e+00] (Cartesian), [-0.99999738 -0.999997 -0.9999916 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.725029567524148,0.3900765115434792,0.41960887688067194,81.38620864058814,0.4359952436764386,0.37902979872845277,0.19307305519282283,0.07972470266996323,0.9012619285243357,0.9225709618025866,0.40698637672529303,0.2855110005932755,0.9063991407228151,0.300560057056086 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.33804836e-16 1.16264466e-17] [ 0.00000000e+00 -1.00000000e+00 -1.66879830e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.725029567524148,0.3900765115434792,0.41960887688067194,81.38620864058814,0.4359952436764386,0.37902979872845277,0.19307305519282283,0.07972470266996323,0.9012619285243357,0.9225709618025866,0.40698637672529303,0.2855110005932755,0.9063991407228151,0.300560057056086 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003816343256382112 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7323,0.3901622,0.41976424,81.3962,0.56390744,0.87905863,0.30684052,0.079791225,0.90127444,0.077348189,0.40693804,0.78553105,0.5934351,0.30075539 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.42092e-01 -2.31598e-07 -4.86855e+00] (Cartesian), [-7.63578992e-07 -8.64768463e-07 -9.99988478e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.732295185881648,0.390163371037651,0.4197676098336213,81.39623779420589,0.4360925066584076,0.37905781486675383,0.19315943147766695,0.07980274758952155,0.9012736234755216,0.9226517605230509,0.40694955975498415,0.28553024004305394,0.9065648525141098,0.30076691275615297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.24127658e-07 9.99999452e-01 -4.22249658e-08] [ 9.99999634e-01 1.24127658e-07 -1.51647267e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.732295185881648,0.390163371037651,0.4197676098336213,81.39623779420589,0.4360925066584076,0.37905781486675383,0.19315943147766695,0.07980274758952155,0.9012736234755216,0.9226517605230509,0.40694955975498415,0.28553024004305394,0.9065648525141098,0.30076691275615297 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038158126010460797 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7397,0.39024847,0.41992555,81.4066,0.56380753,0.87909089,0.30675314,0.079867364,0.90129027,0.077265057,0.40689683,0.78555428,0.5932672,0.30096189 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.42274e-01 -3.53762e-07 -4.87359e+00] (Cartesian), [-1.35496739e-06 -1.50940077e-06 -9.99994341e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.739666826694192,0.3902511843739463,0.41992822813927044,81.40656151733742,0.43619239267792353,0.3790894570683576,0.19324678761732683,0.07987302276775288,0.9012888357190005,0.9227348654206415,0.40690249175221904,0.2855528517836028,0.9067327237037666,0.30096754483718935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.56700396e-07 9.99999809e-01 4.15199317e-09] [ 9.99999432e-01 -2.56700396e-07 -5.17609579e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.739666826694192,0.3902511843739463,0.41992822813927044,81.40656151733742,0.43619239267792353,0.3790894570683576,0.19324678761732683,0.07987302276775288,0.9012888357190005,0.9227348654206415,0.40690249175221904,0.2855528517836028,0.9067327237037666,0.30096754483718935 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003815272513503649 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7471,0.39034315,0.42009517,81.4172,0.5637051,0.87912379,0.30666497,0.079944794,0.90130663,0.077179727,0.40685434,0.7855779,0.5930973,0.30117123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21183e+01 -3.66223e-07 -2.42506e+00] (Cartesian), [-0.99999486 -0.99999502 -0.50000909] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.747148286517072,0.390339991994057,0.4200907508106609,81.41720262067588,0.5637050208630565,0.37912885489827186,0.80666489188935,0.07993569973867398,0.9013116887564232,0.07717964728965086,0.4068452504816764,0.2855829595432611,0.09309722435378698,0.3011621328038039 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.44442019e-10 -1.00000034e+00 -2.13332055e-08] [-1.00000034e+00 -2.44442084e-10 -2.13864004e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.747148286517072,0.390339991994057,0.4200907508106609,81.41720262067588,0.5637050208630565,0.37912885489827186,0.80666489188935,0.07993569973867398,0.9013116887564232,0.07717964728965086,0.4068452504816764,0.2855829595432611,0.09309722435378698,0.3011621328038039 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038147228708679836 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7547,0.39043106,0.42025743,81.4281,0.56360013,0.87915736,0.30657594,0.080023211,0.90132356,0.07709215,0.40681003,0.78560188,0.59292517,0.30138349 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.17547e+01 3.89451e-08 1.51031e-02] (Cartesian), [-9.99996883e-01 -9.99996866e-01 -3.40630609e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.754743930556067,0.39042976699640913,0.42025527324754863,81.42814405948506,0.4363998797135825,0.6208457672731389,0.8065759482901756,0.9199733825742931,0.09867956658805443,0.0770921587110853,0.5931865602495487,0.7144012481799862,0.09292517666045928,0.6986131048380624 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.32562634e-17 8.02881074e-18] [ 0.00000000e+00 1.00000000e+00 -5.84897707e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.754743930556067,0.39042976699640913,0.42025527324754863,81.42814405948506,0.4363998797135825,0.6208457672731389,0.8065759482901756,0.9199733825742931,0.09867956658805443,0.0770921587110853,0.5931865602495487,0.7144012481799862,0.09292517666045928,0.6986131048380624 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003814164130471009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7625,0.39052072,0.42042083,81.4395,0.56349231,0.87919163,0.30648613,0.080103311,0.90134103,0.077002139,0.40676474,0.78562632,0.59275102,0.30159884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71389e-01 3.86660e-07 -2.44455e+00] (Cartesian), [-1.67359898e-06 -1.50524739e-06 -5.00000238e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.762457530427904,0.3905205838135039,0.4204218017902953,81.43945104301682,0.5634923897151922,0.6208067855365358,0.19351395514229514,0.9198964512062784,0.09865737735361568,0.9229979451631801,0.5932350173173531,0.7143720912450353,0.9072490625447807,0.6984009262540509 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.08179618e-16 -3.47993917e-18] [ 0.00000000e+00 1.00000000e+00 1.34860024e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.762457530427904,0.3905205838135039,0.4204218017902953,81.43945104301682,0.5634923897151922,0.6208067855365358,0.19351395514229514,0.9198964512062784,0.09865737735361568,0.9229979451631801,0.5932350173173531,0.7143720912450353,0.9072490625447807,0.6984009262540509 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003813595942796464 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7703,0.39061026,0.42059251,81.4511,0.56338152,0.87922661,0.30639552,0.080185241,0.90135907,0.076909649,0.40671846,0.78565124,0.59257489,0.30181743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71450e-01 4.79839e-07 -2.44724e+00] (Cartesian), [-2.42246116e-07 -3.35126453e-08 -5.00006712e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.770293651288112,0.39061250813861426,0.4205903484694935,81.45112755403137,0.563381624130692,0.3792264756842907,0.8063956226130143,0.08017852885224386,0.9013589295555047,0.07690975336249965,0.4067117478878135,0.2856511068764154,0.09257499265381838,0.3018107183527159 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.64739546e-17 1.00759442e-17] [ 0.00000000e+00 -1.00000000e+00 7.55594351e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.770293651288112,0.39061250813861426,0.4205903484694935,81.45112755403137,0.563381624130692,0.3792264756842907,0.8063956226130143,0.08017852885224386,0.9013589295555047,0.07690975336249965,0.4067117478878135,0.2856511068764154,0.09257499265381838,0.3018107183527159 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003812426242192435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7812,0.39061386,0.42065324,81.4531,0.56324482,0.87921205,0.30634161,0.080240473,0.90133827,0.076756719,0.40659416,0.78568109,0.59243981,0.30199591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71795e-01 2.92744e-08 -2.44987e+00] (Cartesian), [-1.42971731e-06 -1.41699457e-06 -5.00008025e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.781156565608898,0.3906155539065964,0.4206512562187353,81.45305078967246,0.5632448220345563,0.3792106261993138,0.8063416128407074,0.08023244883008429,0.9013368418005783,0.07675672555172959,0.40658613134676713,0.28567967164099795,0.09243981939870212,0.30198788969525503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.43038405e-16 3.30668340e-17] [ 0.00000000e+00 -1.00000000e+00 -1.08179141e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.781156565608898,0.3906155539065964,0.4206512562187353,81.45305078967246,0.5632448220345563,0.3792106261993138,0.8063416128407074,0.08023244883008429,0.9013368418005783,0.07675672555172959,0.40658613134676713,0.28567967164099795,0.09243981939870212,0.30198788969525503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038108158303977375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7943,0.39055306,0.42063539,81.4479,0.56308882,0.87916135,0.30631303,0.08027763,0.90128908,0.076559277,0.40641303,0.7857146,0.59233297,0.30214748 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.72311e-01 -1.63123e-07 -2.45246e+00] (Cartesian), [-1.72195786e-06 -1.79278380e-06 -5.00002173e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.794257641767302,0.39055503119648066,0.420636165764502,81.44792488235893,0.5630887872230501,0.6208368918737794,0.193686931873919,0.9197201971843492,0.09870916620165548,0.9234406878462591,0.5935847988728464,0.7142836448340439,0.9076669936700953,0.6978503420256792 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.62237518e-07 1.00000020e+00 3.53838335e-08] [ 9.99999671e-01 -3.62237518e-07 -4.32558276e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.794257641767302,0.39055503119648066,0.420636165764502,81.44792488235893,0.5630887872230501,0.6208368918737794,0.193686931873919,0.9197201971843492,0.09870916620165548,0.9234406878462591,0.5935847988728464,0.7142836448340439,0.9076669936700953,0.6978503420256792 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003809170727514373 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8076,0.39049426,0.42061892,81.4427,0.5629283,0.87910916,0.30628313,0.080315807,0.90123859,0.076357073,0.40622753,0.78574874,0.59222372,0.30230226 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64942 -2.3054 -4.90224] (Cartesian), [ 1.12202014e-06 -1.00000107e+00 -9.99991356e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.80760358256192,0.3904932817451532,0.42062132307434924,81.44270389446083,0.4370705985475227,0.37910918287665774,0.1937157763421706,0.08032445124429266,0.9012386089151059,0.9236418283078257,0.4062361753045405,0.28574875916459597,0.9077751805590779,0.3023109016235377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.66944023e-08 9.99999317e-01 -4.50394660e-08] [ 9.99999371e-01 3.66944022e-08 -3.70684451e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.80760358256192,0.3904932817451532,0.42062132307434924,81.44270389446083,0.4370705985475227,0.37910918287665774,0.1937157763421706,0.08032445124429266,0.9012386089151059,0.9236418283078257,0.4062361753045405,0.28574875916459597,0.9077751805590779,0.3023109016235377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038074877466995655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8212,0.39043414,0.42060874,81.4374,0.56276337,0.87905536,0.30625192,0.080355054,0.90118674,0.076149876,0.40603733,0.78578349,0.59211198,0.30246033 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21945e+01 -9.32789e-07 -2.44246e+00] (Cartesian), [-0.99999519 -0.99999559 -0.50000745] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.821207818283668,0.3904301946617384,0.4206064784580217,81.4374306364356,0.5627631631764881,0.379059968374055,0.8062517138175371,0.08034760710712652,0.9011913501946744,0.07614967369935378,0.4060298821973296,0.28578809595536203,0.09211177406455467,0.3024528846473995 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.95451468e-17 -5.85128443e-18] [ 0.00000000e+00 1.00000000e+00 5.09302128e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.821207818283668,0.3904301946617384,0.4206064784580217,81.4374306364356,0.5627631631764881,0.379059968374055,0.8062517138175371,0.08034760710712652,0.9011913501946744,0.07614967369935378,0.4060298821973296,0.28578809595536203,0.09211177406455467,0.3024528846473995 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00380576512106434 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8351,0.39036426,0.42058791,81.4321,0.56259378,0.87899986,0.30621929,0.080395462,0.90113348,0.075937403,0.40584221,0.78581888,0.5919976,0.30262186 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47800e-01 -1.85383e-07 -4.92119e+00] (Cartesian), [-1.19500306e-06 -1.27525526e-06 -9.99988551e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.835081243683812,0.3903657597315296,0.4205916702643141,81.43210832978848,0.4374061754209825,0.3789986210281957,0.1937806729513801,0.0804069109248493,0.9011322455830344,0.9240625571952271,0.40585365843866517,0.2858176439087172,0.9080023564668771,0.3026333090189657 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.93778179e-18 2.07116255e-17] [ 0.00000000e+00 -1.00000000e+00 -2.51809979e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.835081243683812,0.3903657597315296,0.4205916702643141,81.43210832978848,0.4374061754209825,0.3789986210281957,0.1937806729513801,0.0804069109248493,0.9011322455830344,0.9240625571952271,0.40585365843866517,0.2858176439087172,0.9080023564668771,0.3026333090189657 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038040005878289106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8492,0.39030483,0.42057692,81.4267,0.5624193,0.87894252,0.30618521,0.080437094,0.9010787,0.075719484,0.40564189,0.78585492,0.59188049,0.30278708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25981e+01 -9.65425e-07 -4.91249e+00] (Cartesian), [-0.999997 -0.99999742 -0.99999595] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.849238377254869,0.3902997659147537,0.4205768935033269,81.42672811510027,0.4375804913902168,0.6210602694859213,0.8061849965252945,0.9195669578272732,0.09892409182095041,0.07571927553468621,0.5943621612648635,0.7141478730751913,0.09188028572355159,0.6972169696493777 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.50323157e-18 -1.05456615e-18] [ 0.00000000e+00 -1.00000000e+00 -9.60298890e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.849238377254869,0.3902997659147537,0.4205768935033269,81.42672811510027,0.4375804913902168,0.6210602694859213,0.8061849965252945,0.9195669578272732,0.09892409182095041,0.07571927553468621,0.5943621612648635,0.7141478730751913,0.09188028572355159,0.6972169696493777 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003802192201024092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8637,0.39023239,0.4205602,81.4213,0.56223965,0.87888325,0.3061495,0.08048008,0.90102234,0.075495726,0.40543615,0.78589165,0.5917605,0.30295613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.50043e-01 1.14308e-07 -4.93269e+00] (Cartesian), [-6.63017780e-07 -6.13636356e-07 -9.99993449e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.863690890066637,0.3902322836439994,0.42056218901713793,81.42130179223747,0.4377603738122583,0.3788826159165095,0.19385052640541034,0.08048663114240151,0.9010217014457043,0.9245042985818881,0.40544269962004154,0.28589100925983035,0.9082395285279306,0.30296267952817213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.19729588e-16 -2.17653309e-17] [ 0.00000000e+00 -1.00000000e+00 -1.32069031e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.863690890066637,0.3902322836439994,0.42056218901713793,81.42130179223747,0.4377603738122583,0.3788826159165095,0.19385052640541034,0.08048663114240151,0.9010217014457043,0.9245042985818881,0.40544269962004154,0.28589100925983035,0.9082395285279306,0.30296267952817213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0038003374157930462 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8785,0.39015869,0.42054973,81.4158,0.56205453,0.87882191,0.30611206,0.08052453,0.9009643,0.075265857,0.40522468,0.78592908,0.59163747,0.30312923 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.75626e-01 7.19474e-07 -2.46937e+00] (Cartesian), [-1.92612417e-06 -1.61564042e-06 -5.00009005e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.878453910568359,0.3901632021199637,0.42054757649044205,81.41582914014029,0.5620546825371124,0.37882013434083905,0.8061122144878816,0.08051552505903037,0.9009625294379284,0.07526601194970102,0.40521567664106595,0.2859273120622974,0.09163762598909302,0.3031202258346015 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.42931421e-07 -1.00000060e+00 -6.57630095e-08] [-9.99999953e-01 4.42931421e-07 3.07583005e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.878453910568359,0.3901632021199637,0.42054757649044205,81.41582914014029,0.5620546825371124,0.37882013434083905,0.8061122144878816,0.08051552505903037,0.9009625294379284,0.07526601194970102,0.40521567664106595,0.2859273120622974,0.09163762598909302,0.3031202258346015 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037984338407964047 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8935,0.39009543,0.42053222,81.4103,0.56186361,0.87875833,0.30607273,0.080570542,0.90090447,0.075029532,0.40500719,0.78596725,0.59151124,0.30330662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26458e+01 3.92686e-07 -4.93182e+00] (Cartesian), [-0.99999122 -0.99999105 -0.99999176] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.893542603954758,0.3900924537621937,0.42053313644375667,81.41030596735297,0.4381364761152784,0.37876718878378424,0.19392735575759582,0.08057878537615215,0.9009133329848751,0.9249705525756806,0.4050154316257202,0.28597611056964856,0.908488844957294,0.30331486044057154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.53887954e-17 6.91126007e-18] [ 0.00000000e+00 1.00000000e+00 -2.08443155e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.893542603954758,0.3900924537621937,0.42053313644375667,81.41030596735297,0.4381364761152784,0.37876718878378424,0.19392735575759582,0.08057878537615215,0.9009133329848751,0.9249705525756806,0.4050154316257202,0.28597611056964856,0.908488844957294,0.30331486044057154 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003796478644852125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.909,0.39001595,0.4205139,81.4047,0.56166654,0.87869235,0.30603135,0.080618267,0.90084275,0.074786381,0.40478334,0.78600618,0.59138164,0.30348854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.53590e-01 -7.95030e-07 -4.95085e+00] (Cartesian), [-1.64384804e-06 -1.98618386e-06 -9.99984672e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.908974302482305,0.3900199406034025,0.42051889282597327,81.40473619319711,0.4383332881065837,0.37869053795500407,0.1939684752679838,0.08063359463857478,0.9008409305665954,0.9252134482204857,0.404798666801488,0.286004360821696,0.908618192297574,0.3035038626510451 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.88913767e-08 1.00000003e+00 5.49708266e-09] [ 9.99999942e-01 -5.88913765e-08 -7.35304908e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.908974302482305,0.3900199406034025,0.42051889282597327,81.40473619319711,0.4383332881065837,0.37869053795500407,0.1939684752679838,0.08063359463857478,0.9008409305665954,0.9252134482204857,0.404798666801488,0.286004360821696,0.908618192297574,0.3035038626510451 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037944691139897724 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9248,0.38994365,0.42050181,81.3991,0.56146303,0.87862379,0.30598774,0.080667815,0.90077897,0.074535998,0.40455281,0.78604587,0.59124838,0.30367527 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.54825e-01 -2.18166e-07 -4.95725e+00] (Cartesian), [-1.70670419e-06 -1.80053883e-06 -9.99992329e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.924767366644561,0.38994554101432605,0.42050493052133686,81.39911466217995,0.43853692291050017,0.37862203635220504,0.19401221104136315,0.08067548674647984,0.900777219391558,0.9254639551325324,0.40456047988036126,0.2860441205368338,0.9087515779742176,0.30368294165242693 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.45024073e-16 1.65599822e-18] [ 0.00000000e+00 -1.00000000e+00 -1.22217896e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.924767366644561,0.38994554101432605,0.42050493052133686,81.39911466217995,0.43853692291050017,0.37862203635220504,0.19401221104136315,0.08067548674647984,0.900777219391558,0.9254639551325324,0.40456047988036126,0.2860441205368338,0.9087515779742176,0.30368294165242693 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037924018451913556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9409,0.38987011,0.42049594,81.3935,0.56125234,0.87855251,0.30594189,0.080719676,0.90071307,0.074277805,0.40431537,0.78608643,0.5911115,0.30386717 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23189e+01 1.23182e-07 -2.47071e+00] (Cartesian), [-0.99999326 -0.99999321 -0.50000995] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.940945914389323,0.38986903433771064,0.4204909908769389,81.39348301119335,0.5612523710862387,0.37855927730856265,0.8059419187053996,0.08070972268636822,0.9007198358137714,0.07427783132257776,0.4043054194095226,0.28609319789331455,0.09111152429852638,0.30385721640460783 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.12822170e-16 -5.57836868e-18] [ 0.00000000e+00 -1.00000000e+00 1.35651378e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.940945914389323,0.38986903433771064,0.4204909908769389,81.39348301119335,0.5612523710862387,0.37855927730856265,0.8059419187053996,0.08070972268636822,0.9007198358137714,0.07427783132257776,0.4043054194095226,0.28609319789331455,0.09111152429852638,0.30385721640460783 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003790272012917903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9575,0.38978884,0.42048087,81.3878,0.56103442,0.87847812,0.30589327,0.080773552,0.90064487,0.074011569,0.4040702,0.78612779,0.59097051,0.30406438 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23362e+01 6.12964e-07 -2.47459e+00] (Cartesian), [-1.00000049 -1.00000023 -0.50000676] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.957520755461477,0.3897908814084224,0.420477757661954,81.38780162346396,0.5610345524739235,0.37847776183564164,0.8058933969130089,0.08076679526156516,0.9006445131562921,0.0740117004636537,0.4040634405080761,0.28612742772214994,0.09097063871271058,0.304057621668528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.96315761e-07 -9.99999800e-01 2.14894623e-10] [-9.99999511e-01 1.96315761e-07 4.31373221e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.957520755461477,0.3897908814084224,0.420477757661954,81.38780162346396,0.5610345524739235,0.37847776183564164,0.8058933969130089,0.08076679526156516,0.9006445131562921,0.0740117004636537,0.4040634405080761,0.28612742772214994,0.09097063871271058,0.304057621668528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037880772738510143 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9745,0.38971147,0.4204685,81.3821,0.56080869,0.87840042,0.30584163,0.080829884,0.90057416,0.073736745,0.40381699,0.78617001,0.59082524,0.30426753 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23538e+01 -1.18272e-07 -2.47859e+00] (Cartesian), [-0.9999949 -0.99999495 -0.50000739] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.974527361874566,0.3897101854845525,0.42046500234535,81.38205774210579,0.5608086682889658,0.37840550028008213,0.8058416021584315,0.08082249609189063,0.9005792420612053,0.0737367201411123,0.40380959984043474,0.2861750874618343,0.09082521295199357,0.3042601437792618 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.14981380e-07 -1.00000006e+00 -1.71643879e-08] [-9.99999741e-01 2.14981380e-07 2.98713393e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.974527361874566,0.3897101854845525,0.42046500234535,81.38205774210579,0.5608086682889658,0.37840550028008213,0.8058416021584315,0.08082249609189063,0.9005792420612053,0.0737367201411123,0.40380959984043474,0.2861750874618343,0.09082521295199357,0.3042601437792618 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037858120551235155 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.992,0.38962642,0.4204553,81.3763,0.56057445,0.87831912,0.30578681,0.080888985,0.90050082,0.073452634,0.40355533,0.78621313,0.59067541,0.30447685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.80015e-01 8.81082e-08 -2.49226e+00] (Cartesian), [-4.55886666e-07 -4.18172393e-07 -5.00006473e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.991984912076425,0.3896274159687127,0.4204528447286193,81.376301451474,0.5605744645295453,0.3783186855334646,0.8057868252581862,0.08088251201088403,0.9005003854915821,0.0734526530929237,0.4035488600400452,0.286212690122581,0.09067543063634614,0.3044703770417816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.65647151e-07 -9.99999727e-01 6.74681293e-09] [-9.99999483e-01 1.65647151e-07 4.30137223e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.991984912076425,0.3896274159687127,0.4204528447286193,81.376301451474,0.5605744645295453,0.3783186855334646,0.8057868252581862,0.08088251201088403,0.9005003854915821,0.0734526530929237,0.4035488600400452,0.286212690122581,0.09067543063634614,0.3044703770417816 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003783471520569587 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0099,0.38954529,0.4204448,81.3705,0.56033103,0.87823386,0.30572843,0.080951083,0.9004246,0.073158567,0.40328456,0.78625718,0.59052082,0.30469275 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23906e+01 -5.43885e-07 -2.48690e+00] (Cartesian), [-0.99999807 -0.9999983 -0.50000841] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.009924832331658,0.3895422573081104,0.4204414544763188,81.37052385256489,0.5603309142068422,0.37823567746673104,0.8057283128337058,0.08094267673602995,0.900426422576571,0.07315845056740032,0.4032761556292066,0.2862590018463662,0.09052070365181483,0.304684343766485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.37679153e-07 -9.99999687e-01 4.72556240e-09] [-9.99999337e-01 2.37679153e-07 5.67994002e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.009924832331658,0.3895422573081104,0.4204414544763188,81.37052385256489,0.5603309142068422,0.37823567746673104,0.8057283128337058,0.08094267673602995,0.900426422576571,0.07315845056740032,0.4032761556292066,0.2862590018463662,0.09052070365181483,0.304684343766485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037810503405695316 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0284,0.38945329,0.42042998,81.3647,0.5600778,0.87814424,0.30566607,0.081016601,0.9003453,0.072853891,0.40300415,0.78630219,0.59036102,0.30491584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.81412e-01 -1.14166e-07 -2.49962e+00] (Cartesian), [-9.54815198e-07 -1.00355714e-06 -4.99999766e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.028379003976656,0.3894545697534441,0.42043095306237727,81.36473696859004,0.5600777734880475,0.6218547815290973,0.19433390881115004,0.9189836335148038,0.09965372431864217,0.9271460843774935,0.5969960799802534,0.7136968280606322,0.9096389527764543,0.6950843950735643 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.84728390e-17 -1.33152770e-17] [ 0.00000000e+00 1.00000000e+00 -6.37483121e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.028379003976656,0.3894545697534441,0.42043095306237727,81.36473696859004,0.5600777734880475,0.6218547815290973,0.19433390881115004,0.9189836335148038,0.09965372431864217,0.9271460843774935,0.5969960799802534,0.7136968280606322,0.9096389527764543,0.6950843950735643 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037785421952207577 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0474,0.38936202,0.42042266,81.359,0.55981392,0.87804979,0.30559926,0.081085939,0.90026263,0.072537776,0.40271341,0.78634819,0.59019569,0.30514665 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.16551e-06 -3.89805e-07 -7.48756e-06] (Cartesian), [-4.99760264e-07 -6.65959358e-07 -1.49633733e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.047383200275119,0.389364205818842,0.4204215421339848,81.35895286912887,0.4401859955584829,0.3780492115421408,0.19440065730148243,0.08108444289705741,0.9002620481218728,0.9274621408542453,0.4027119101782617,0.2863476041104689,0.9098042287918928,0.3051451545044277 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.14228929e-07 9.99999410e-01 -8.23686824e-08] [ 1.00000046e+00 7.14228929e-07 7.43335520e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.047383200275119,0.389364205818842,0.4204215421339848,81.35895286912887,0.4401859955584829,0.3780492115421408,0.19440065730148243,0.08108444289705741,0.9002620481218728,0.9274621408542453,0.4027119101782617,0.2863476041104689,0.9098042287918928,0.3051451545044277 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003775940059704543 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.067,0.38926825,0.42041104,81.3532,0.55953851,0.87794998,0.30552746,0.081159601,0.90017631,0.07220931,0.40241156,0.78639519,0.59002442,0.30538583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.65747e-01 -4.90290e-07 -5.01497e+00] (Cartesian), [-9.67333246e-07 -1.17608613e-06 -9.99994755e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.066977507269963,0.3892709973707594,0.4204134488737787,81.35318707866311,0.44046138453082107,0.3779489083603955,0.19447243488772717,0.08116484514225553,0.9001752402797139,0.9277905859197421,0.40241680547070136,0.2863941153229894,0.9099754717942773,0.30539107500882 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.72327519e-16 -1.73194820e-17] [ 0.00000000e+00 -1.00000000e+00 3.38993881e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.066977507269963,0.3892709973707594,0.4204134488737787,81.35318707866311,0.44046138453082107,0.3779489083603955,0.19447243488772717,0.08116484514225553,0.9001752402797139,0.9277905859197421,0.40241680547070136,0.2863941153229894,0.9099754717942773,0.30539107500882 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037732356979706463 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0872,0.38917202,0.4204034,81.3475,0.55925032,0.87784418,0.30545002,0.081238112,0.90008599,0.071867477,0.40209782,0.78644326,0.58984665,0.30563402 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81086 2.352 -5.01986] (Cartesian), [-9.99996415e-01 -4.05655475e-06 -9.99985966e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.08720458809265,0.3891748428751215,0.4204069930299692,81.34746535628257,0.44074586157089557,0.3778439454470832,0.19454616213271886,0.08125214616784149,0.9000857555849344,0.9281287018583452,0.40211185170921193,0.28644302593409976,0.9101495279099202,0.3056480584771575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.06906811e-16 -2.88116559e-17] [ 0.00000000e+00 -1.00000000e+00 2.49563257e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.08720458809265,0.3891748428751215,0.4204069930299692,81.34746535628257,0.44074586157089557,0.3778439454470832,0.19454616213271886,0.08125214616784149,0.9000857555849344,0.9281287018583452,0.40211185170921193,0.28644302593409976,0.9101495279099202,0.3056480584771575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003770420356903903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1081,0.38907839,0.42040452,81.3418,0.5589482,0.87773161,0.30536607,0.081322183,0.89999127,0.071511127,0.40177125,0.78649235,0.58966214,0.30589212 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24925e+01 -5.88966e-07 -2.50983e+00] (Cartesian), [-0.99999657 -0.99999682 -0.50000448] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.108119016543446,0.38907539310619926,0.4204025208580394,81.34181130857218,0.5589480753495428,0.3777349192976964,0.805365942722549,0.08131769887498863,0.8999945750655578,0.0715110015647525,0.40176676247701826,0.2864956563199663,0.08966201104959182,0.30588763298404187 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.10632091e-18 1.30359761e-17] [ 0.00000000e+00 1.00000000e+00 -1.47195996e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.108119016543446,0.38907539310619926,0.4204025208580394,81.34181130857218,0.5589480753495428,0.3777349192976964,0.805365942722549,0.08131769887498863,0.8999945750655578,0.0715110015647525,0.40176676247701826,0.2864956563199663,0.08966201104959182,0.30588763298404187 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003767482971637704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1298,0.38896767,0.42040264,81.3363,0.55863099,0.87761138,0.30527486,0.081412776,0.89989172,0.071138862,0.40143073,0.78654249,0.58947007,0.30616111 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29905e-05 -9.59886e-07 -1.63103e-05] (Cartesian), [-6.61933134e-07 -1.06882397e-06 -3.23659749e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.129774792480088,0.388972596547481,0.4204004293113198,81.33626617597044,0.4413688044169639,0.37761051482021357,0.1947249383798562,0.08140953915088112,0.8998908544936011,0.9288609345882233,0.4014274915102709,0.2865416280678392,0.9105297239097287,0.3061578763856676 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.68493661e-17 1.71414990e-17] [ 0.00000000e+00 -1.00000000e+00 1.41006249e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.129774792480088,0.388972596547481,0.4204004293113198,81.33626617597044,0.4413688044169639,0.37761051482021357,0.1947249383798562,0.08140953915088112,0.8998908544936011,0.9288609345882233,0.4014274915102709,0.2865416280678392,0.9105297239097287,0.3061578763856676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003764410540414065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1522,0.38886786,0.42040124,81.3311,0.55829676,0.87748242,0.3051754,0.081511972,0.89978692,0.070748737,0.40107579,0.78659361,0.5892696,0.30644285 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25382e+01 -1.27036e-07 -2.52002e+00] (Cartesian), [-0.99999361 -0.99999366 -0.49999456] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.152227037052162,0.38886628322618727,0.42040210804658573,81.33109241339487,0.5582967325815552,0.37748878132708463,0.8051753774823663,0.08151740992913314,0.8997932825367474,0.0707487102242455,0.40108122632152776,0.2865999802058006,0.08926957685379029,0.30644828897127985 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.65483474e-17 1.69604040e-17] [ 0.00000000e+00 1.00000000e+00 -5.61891341e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.152227037052162,0.38886628322618727,0.42040210804658573,81.33109241339487,0.5582967325815552,0.37748878132708463,0.8051753774823663,0.08151740992913314,0.8997932825367474,0.0707487102242455,0.40108122632152776,0.2865999802058006,0.08926957685379029,0.30644828897127985 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037611903362517627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1756,0.38875292,0.42040639,81.3259,0.55794388,0.87734336,0.30506582,0.081619052,0.89967604,0.070339795,0.40070382,0.78664582,0.58906047,0.30673726 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.86927e-01 -5.40842e-07 -2.52994e+00] (Cartesian), [-9.11062884e-07 -1.13958796e-06 -5.00001793e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.175576252160923,0.3887559294913806,0.42040656064568455,81.32594045044287,0.5579437706545792,0.622655618202149,0.1949340646376463,0.9183791550670208,0.10032293003142412,0.9296600909728754,0.5992943888651914,0.7133531499585248,0.9109394120259336,0.6932609450090581 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.21797254e-17 -2.99609147e-17] [ 0.00000000e+00 -1.00000000e+00 -1.24050069e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.175576252160923,0.3887559294913806,0.42040656064568455,81.32594045044287,0.5579437706545792,0.622655618202149,0.1949340646376463,0.9183791550670208,0.10032293003142412,0.9296600909728754,0.5992943888651914,0.7133531499585248,0.9109394120259336,0.6932609450090581 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037578041662159043 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1999,0.38864253,0.42041328,81.321,0.55757016,0.87719251,0.30494455,0.081736328,0.8995584,0.069909665,0.40031378,0.78669898,0.58884154,0.30704642 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.75598e-01 3.10578e-07 -5.07001e+00] (Cartesian), [-6.08387085e-07 -4.77379827e-07 -9.99993055e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.199898091724538,0.38864145470767136,0.420415487747721,81.3210481737987,0.4424299104602121,0.3771919651533082,0.1950555201482803,0.08174327305301454,0.8995578566712492,0.93009040093796,0.4003207272942886,0.2866984336709151,0.9111585248641727,0.3070533655568619 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.91769492e-17 -2.55691769e-17] [ 0.00000000e+00 -1.00000000e+00 5.89973256e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.199898091724538,0.38864145470767136,0.420415487747721,81.3210481737987,0.4424299104602121,0.3771919651533082,0.1950555201482803,0.08174327305301454,0.8995578566712492,0.93009040093796,0.4003207272942886,0.2866984336709151,0.9111585248641727,0.3070533655568619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037542304241816697 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2253,0.38852216,0.4204314,81.3168,0.55717218,0.87702784,0.3048096,0.081867368,0.89943327,0.069455259,0.3999048,0.78675292,0.58861151,0.30737318 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.88714e-01 7.43881e-08 -2.54039e+00] (Cartesian), [-4.37339778e-07 -4.06017164e-07 -5.00002543e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.22528720034566,0.3885226944391945,0.4204307503089076,81.31679134316137,0.5571721976099662,0.3770274134827645,0.8048096203547082,0.08186482515412208,0.8994328449848257,0.06945527421481412,0.3999022561850061,0.28675249995135954,0.08861152312536907,0.30737064095731936 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.32300176e-07 9.99999818e-01 -1.99563169e-08] [ 1.00000001e+00 1.32300175e-07 9.22818951e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.22528720034566,0.3885226944391945,0.4204307503089076,81.31679134316137,0.5571721976099662,0.3770274134827645,0.8048096203547082,0.08186482515412208,0.8994328449848257,0.06945527421481412,0.3999022561850061,0.28675249995135954,0.08861152312536907,0.30737064095731936 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037504463611938276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2519,0.3883969,0.42044907,81.3131,0.5567468,0.87684666,0.30465795,0.082014086,0.89929945,0.068973886,0.39947439,0.78680757,0.58836937,0.30771935 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.79297e-01 -4.03608e-07 -5.09199e+00] (Cartesian), [-1.26252633e-06 -1.43215871e-06 -9.99987362e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.251876354454701,0.3883992608454471,0.42045320649907625,81.31307975711275,0.44325311537276213,0.3768453146652493,0.19534196206921473,0.0820267240230712,0.8992980991291657,0.9310260295578926,0.39948702588995477,0.28680622286621316,0.9116305409564762,0.3077319866356041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.79618689e-17 -5.75041057e-18] [ 0.00000000e+00 1.00000000e+00 -4.49575379e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.251876354454701,0.3883992608454471,0.42045320649907625,81.31307975711275,0.44325311537276213,0.3768453146652493,0.19534196206921473,0.0820267240230712,0.8992980991291657,0.9310260295578926,0.39948702588995477,0.28680622286621316,0.9116305409564762,0.3077319866356041 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003746419572278256 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2798,0.3882718,0.4204873,81.3102,0.5562896,0.87664545,0.30448592,0.082180111,0.89915554,0.068461844,0.3990202,0.78686262,0.58811382,0.30808779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26704e+01 -1.21107e-07 -2.54939e+00] (Cartesian), [-0.99999751 -0.99999756 -0.50000377] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2798143570308,0.3882708289337971,0.42048511408506317,81.31017357414161,0.5562895728226833,0.37664791881557935,0.8044858943995863,0.08217634013301467,0.8991580023430921,0.06846181868782673,0.3990164298283809,0.2868650842422136,0.08811379372639265,0.3080840145468291 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.91675184e-16 -1.74856553e-17] [ 0.00000000e+00 -1.00000000e+00 1.52933218e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2798143570308,0.3882708289337971,0.42048511408506317,81.31017357414161,0.5562895728226833,0.37664791881557935,0.8044858943995863,0.08217634013301467,0.8991580023430921,0.06846181868782673,0.3990164298283809,0.2868650842422136,0.08811379372639265,0.3080840145468291 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037425390050418767 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3038,0.38813212,0.42043921,81.3675,0.55655602,0.87644274,0.30421121,0.082535921,0.8991077,0.068477193,0.39920704,0.7868853,0.58787931,0.30847295 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.80148e-01 -1.75069e-07 -5.11381e+00] (Cartesian), [-2.70558171e-07 -3.43877652e-07 -9.99985983e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.303802156055848,0.3881329568465349,0.4204430597265977,81.3674892809081,0.44344394237856954,0.37644243043088177,0.1957887565714904,0.08254993789816734,0.8991073904603388,0.9315227708367309,0.39922105832429877,0.28688498832137377,0.9121206565771691,0.3084869701086528 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.81882874e-16 -5.24922987e-19] [ 0.00000000e+00 -1.00000000e+00 -5.24922987e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.303802156055848,0.3881329568465349,0.4204430597265977,81.3674892809081,0.44344394237856954,0.37644243043088177,0.1957887565714904,0.08254993789816734,0.8991073904603388,0.9315227708367309,0.39922105832429877,0.28688498832137377,0.9121206565771691,0.3084869701086528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037384907185185 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3283,0.38799348,0.4203986,81.4345,0.55689599,0.87621918,0.30390082,0.08294334,0.89906542,0.068541269,0.3994725,0.786904,0.58764408,0.3088762 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94281 -2.39165 -5.11585] (Cartesian), [ 3.57953020e-06 -1.00000357e+00 -9.99994393e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.328299387741776,0.3879907244136275,0.42040014605125586,81.4345311473621,0.44310043629089546,0.37621918390717424,0.19609560230778836,0.08294894759698779,0.8990654289098592,0.9314551568509841,0.3994781025940255,0.28690400721054043,0.9123523510619337,0.3088818085267695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.53732891e-17 2.34746861e-17] [ 0.00000000e+00 1.00000000e+00 -3.19674659e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.328299387741776,0.3879907244136275,0.42040014605125586,81.4345311473621,0.44310043629089546,0.37621918390717424,0.19609560230778836,0.08294894759698779,0.8990654289098592,0.9314551568509841,0.3994781025940255,0.28690400721054043,0.9123523510619337,0.3088818085267695 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037342132723410526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3538,0.38784827,0.42036458,81.5075,0.55724972,0.87596805,0.30355508,0.083396679,0.89901951,0.068609726,0.3997678,0.78692067,0.58740569,0.30930075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27422e+01 -7.27914e-07 -2.54311e+00] (Cartesian), [-0.99999188 -0.99999218 -0.49999427] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.35383641801034,0.3878438456263067,0.4203659458345998,81.50751110088903,0.5572495690783861,0.37597601856243146,0.8035549275802839,0.08340240932851906,0.8990274741451723,0.06860957409375561,0.39977353397860527,0.2869286333292871,0.08740553371903412,0.30930647963154767 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.05645196e-16 -2.50609954e-17] [ 0.00000000e+00 1.00000000e+00 6.63653333e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.35383641801034,0.3878438456263067,0.4203659458345998,81.50751110088903,0.5572495690783861,0.37597601856243146,0.8035549275802839,0.08340240932851906,0.8990274741451723,0.06860957409375561,0.39977353397860527,0.2869286333292871,0.08740553371903412,0.30930647963154767 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003729668176100092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3805,0.38769032,0.42034651,81.5878,0.55761731,0.87568279,0.30316599,0.083906895,0.89896904,0.068682609,0.40009921,0.78693439,0.58716368,0.30975107 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.23804e+01 5.83597e-07 3.29617e-02] (Cartesian), [-9.99991598e-01 -9.99991355e-01 -1.23877506e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.38054846576647,0.387691615252305,0.4203440570431501,81.58775720322396,0.4423828072808692,0.6243257303215155,0.8031661090690652,0.9160918664980056,0.10103948045927558,0.06868273106922747,0.5998995544592689,0.7130741314556888,0.08716379878669694,0.690247689995021 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.39585154e-17 -1.15654313e-17] [ 0.00000000e+00 1.00000000e+00 3.20721082e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.38054846576647,0.387691615252305,0.4203440570431501,81.58775720322396,0.4423828072808692,0.6243257303215155,0.8031661090690652,0.9160918664980056,0.10103948045927558,0.06868273106922747,0.5998995544592689,0.7130741314556888,0.08716379878669694,0.690247689995021 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037248038185987826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4086,0.38752962,0.42033751,81.6772,0.55799815,0.8753543,0.30272258,0.0844894,0.89891277,0.068759794,0.40047539,0.7869439,0.5869175,0.3102333 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31813e+01 -7.55943e-07 -5.11548e+00] (Cartesian), [-1.00000085 -1.00000116 -0.99998917] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.408606964357736,0.387533127155368,0.42033975991265343,81.67716862178929,0.44200169664363054,0.37535329452928257,0.19727726593250086,0.08450022615215791,0.8989117608160035,0.9312400484322664,0.4004862178929973,0.28694289767044645,0.9130823384575169,0.31024412925181455 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.49378683e-16 1.76023779e-17] [ 0.00000000e+00 -1.00000000e+00 4.62196925e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.408606964357736,0.387533127155368,0.42033975991265343,81.67716862178929,0.44200169664363054,0.37535329452928257,0.19727726593250086,0.08450022615215791,0.8989117608160035,0.9312400484322664,0.4004862178929973,0.28694289767044645,0.9130823384575169,0.31024412925181455 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037195478349616416 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4382,0.38737116,0.42036629,81.7786,0.55839022,0.87496949,0.30220921,0.08516681,0.89884885,0.068840638,0.40090886,0.78694733,0.5866661,0.31075644 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28231e+01 -6.12162e-07 -2.53203e+00] (Cartesian), [-0.99999522 -0.99999548 -0.50001133] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.438240792335897,0.3873669910985916,0.4203610283217851,81.77860876951199,0.5583900949786609,0.3749741441298069,0.802209081132409,0.08515548136146256,0.8988535025167039,0.0688405114465067,0.400897527912387,0.28695198010620904,0.0866659733873284,0.3107451122377278 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.79899799e-07 9.99999931e-01 -3.29660225e-08] [ 1.00000064e+00 4.79899799e-07 6.73675837e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.438240792335897,0.3873669910985916,0.4203610283217851,81.77860876951199,0.5583900949786609,0.3749741441298069,0.802209081132409,0.08515548136146256,0.8988535025167039,0.0688405114465067,0.400897527912387,0.28695198010620904,0.0866659733873284,0.3107451122377278 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037137941383217367 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4698,0.38719145,0.42041572,81.8967,0.55878819,0.87450867,0.3016025,0.085974703,0.89877451,0.068923395,0.40141918,0.78694191,0.58640746,0.31133475 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.66720e-01 2.81838e-07 -5.18610e+00] (Cartesian), [-1.49301001e-06 -1.37626294e-06 -9.99984389e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.469775216262601,0.3871907264201754,0.4204205234727456,81.89666771977569,0.4412118698862204,0.37450723572977274,0.19839755692538244,0.08599031430768811,0.8987730722619898,0.931076663125878,0.40143478897851237,0.28694047456232985,0.9135926002293447,0.31135035922396415 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.46072734e-17 4.15723546e-18] [ 0.00000000e+00 -1.00000000e+00 1.87798876e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.469775216262601,0.3871907264201754,0.4204205234727456,81.89666771977569,0.4412118698862204,0.37450723572977274,0.19839755692538244,0.08599031430768811,0.8987730722619898,0.931076663125878,0.40143478897851237,0.28694047456232985,0.9135926002293447,0.31135035922396415 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003707373152799458 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5037,0.38699745,0.42053952,82.0394,0.55917884,0.87393988,0.30086486,0.08697382,0.89868514,0.06900359,0.40203956,0.78692332,0.58613736,0.31199282 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32659e+01 -4.62410e-07 -5.12058e+00] (Cartesian), [-1.00000239 -1.00000258 -0.99999832] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.503708866291554,0.386999665930034,0.42054004772111114,82.03943647278129,0.44082106856362313,0.37393739526285463,0.1991350454065293,0.08697549543971328,0.898682655394565,0.9309963149124213,0.4020412386820287,0.28692083777097577,0.9138625474128609,0.3119944950253135 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.16825072e-08 -9.99999691e-01 1.44241671e-08] [-9.99999599e-01 6.16825073e-08 2.69222068e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.503708866291554,0.386999665930034,0.42054004772111114,82.03943647278129,0.44082106856362313,0.37393739526285463,0.1991350454065293,0.08697549543971328,0.898682655394565,0.9309963149124213,0.4020412386820287,0.28692083777097577,0.9138625474128609,0.3119944950253135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003699979700291502 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5409,0.38678245,0.42075928,82.2233,0.55952722,0.87320509,0.29992893,0.088282678,0.89857228,0.069069183,0.40283477,0.78688422,0.58584586,0.31277946 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32970e+01 -2.42560e-07 -5.12011e+00] (Cartesian), [-0.99999859 -0.99999869 -0.99998751] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.540907921598468,0.3867835712801644,0.4207620906930392,82.22325259388845,0.440472725922591,0.3732064495036933,0.2000710200844314,0.08829517154077005,0.8985736416309975,0.9309307667624316,0.4028472627385693,0.28688558307665235,0.9141540854478859,0.3127919521047029 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.66158036e-17 5.97236018e-18] [ 0.00000000e+00 -1.00000000e+00 -1.69749221e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.540907921598468,0.3867835712801644,0.4207620906930392,82.22325259388845,0.440472725922591,0.3732064495036933,0.2000710200844314,0.08829517154077005,0.8985736416309975,0.9309307667624316,0.4028472627385693,0.28688558307665235,0.9141540854478859,0.3127919521047029 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036914312909604257 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5822,0.38654607,0.42114257,82.4708,0.55971134,0.8722033,0.29868363,0.09011305,0.89841463,0.069131839,0.40399519,0.78682914,0.58564178,0.31367843 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25815e+01 6.07808e-07 1.28781e-01] (Cartesian), [-9.99993039e-01 -9.99992789e-01 -3.09929242e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.582246072572536,0.3865484509358845,0.4211396804348398,82.47079759707339,0.44028878309088526,0.6278037834455894,0.7986837537672242,0.9098838510108027,0.10159245122953675,0.06913196384879469,0.5960017115689034,0.7131779444228716,0.08564190788944488,0.6863184738948933 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.97111220e-16 6.74018916e-18] [ 0.00000000e+00 1.00000000e+00 2.39228791e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.582246072572536,0.3865484509358845,0.4211396804348398,82.47079759707339,0.44028878309088526,0.6278037834455894,0.7986837537672242,0.9098838510108027,0.10159245122953675,0.06913196384879469,0.5960017115689034,0.7131779444228716,0.08564190788944488,0.6863184738948933 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003684855633567325 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6177,0.38633031,0.42161408,82.7036,0.55924537,0.8711286,0.29726981,0.092182648,0.8981416,0.069697009,0.4059758,0.78696047,0.58601333,0.31406604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29867e+01 6.71525e-07 -2.48020e+00] (Cartesian), [-0.99999758 -0.99999731 -0.50000804] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.617704027519697,0.3863313588508821,0.4216108664280342,82.70357979465604,0.5592455104716828,0.3711311515179345,0.7972699449288151,0.09217460332721772,0.8981441592510946,0.06969714676058421,0.40596775457962386,0.28696302642867955,0.08601346530323228,0.3140579970903836 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.57585558e-17 1.91650808e-17] [ 0.00000000e+00 -1.00000000e+00 5.63092308e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.617704027519697,0.3863313588508821,0.4216108664280342,82.70357979465604,0.5592455104716828,0.3711311515179345,0.7972699449288151,0.09217460332721772,0.8981441592510946,0.06969714676058421,0.40596775457962386,0.28696302642867955,0.08601346530323228,0.3140579970903836 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036802258461795644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6481,0.38620821,0.42172342,82.7869,0.5594922,0.87067997,0.296491,0.092901517,0.89802937,0.07030706,0.40714447,0.78712207,0.58595865,0.31430737 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26470e+01 -1.57635e-06 1.63198e-01] (Cartesian), [-9.99992804e-01 -9.99993449e-01 -5.29677944e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.648136307682288,0.3862044797654241,0.42171889860025463,82.78688281612817,0.4405074822533134,0.6293269084972031,0.796490673731151,0.9070931859358822,0.10197750594062582,0.07030673719504685,0.5928502344521211,0.7128848005790702,0.08595832688962546,0.6856873302739408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.86442995e-18 -6.64878836e-18] [ 0.00000000e+00 -1.00000000e+00 4.77174654e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.648136307682288,0.3862044797654241,0.42171889860025463,82.78688281612817,0.4405074822533134,0.6293269084972031,0.796490673731151,0.9070931859358822,0.10197750594062582,0.07030673719504685,0.5928502344521211,0.7128848005790702,0.08595832688962546,0.6856873302739408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036771338651087424 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6752,0.38619509,0.42150025,82.744,0.56037324,0.87069773,0.29620921,0.092564369,0.89806702,0.070890833,0.40763368,0.78728887,0.58569121,0.31436088 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70677e-01 -2.04491e-06 -2.64544e+00] (Cartesian), [-1.41167184e-06 -2.24715687e-06 -4.99992267e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.675164140551775,0.3861996984087391,0.4215048598740647,82.7440499821404,0.5603728242702978,0.6293004375235443,0.2037903737221091,0.9074433643322082,0.10193115160666699,0.9291087488349539,0.5923740485580304,0.7127092987977102,0.9143083675913213,0.6856468541526592 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.50383055e-17 -1.04043358e-17] [ 0.00000000e+00 -1.00000000e+00 -1.28334395e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.675164140551775,0.3861996984087391,0.4215048598740647,82.7440499821404,0.5603728242702978,0.6293004375235443,0.2037903737221091,0.9074433643322082,0.10193115160666699,0.9291087488349539,0.5923740485580304,0.7127092987977102,0.9143083675913213,0.6856468541526592 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003673851916029784 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7038,0.38618366,0.42126765,82.6967,0.56131392,0.87071523,0.2959028,0.092204293,0.89811046,0.071499592,0.40814555,0.78747175,0.58539939,0.31441596 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.34478e+01 -2.90840e-07 -5.14477e+00] (Cartesian), [-0.99999539 -0.99999551 -0.99999297] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.703848860302596,0.3861826181231493,0.42126829966519636,82.69674894676118,0.4386860229466294,0.3707197761751446,0.20409713742973767,0.09221132176329316,0.8981150074423401,0.9285003489455967,0.4081525736476759,0.28747629587172296,0.9146005457372718,0.314422987032444 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.40995110e-07 9.99999311e-01 -4.44699679e-08] [ 9.99999519e-01 1.40995109e-07 -1.81873917e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.703848860302596,0.3861826181231493,0.42126829966519636,82.69674894676118,0.4386860229466294,0.3707197761751446,0.20409713742973767,0.09221132176329316,0.8981150074423401,0.9285003489455967,0.4081525736476759,0.28747629587172296,0.9146005457372718,0.314422987032444 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003670346996021468 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7345,0.38614787,0.42100593,82.6442,0.56232505,0.87073233,0.29556752,0.09181761,0.89816049,0.07213665,0.40868322,0.78767373,0.58507895,0.31447269 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74480e-01 -1.20100e-06 -2.65438e+00] (Cartesian), [-4.21538071e-07 -9.10004930e-07 -5.00005175e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.734478857520502,0.38615060765223397,0.4210045619303495,82.64418800538002,0.5623248085087273,0.629267001380277,0.20443223735125024,0.9081772156414822,0.10183884159054801,0.9278631053730774,0.5913116100633311,0.7123256073460134,0.9149208008966982,0.6855221393224362 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.26986553e-17 -4.06434499e-17] [ 0.00000000e+00 -1.00000000e+00 9.05700393e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.734478857520502,0.38615060765223397,0.4210045619303495,82.64418800538002,0.5623248085087273,0.629267001380277,0.20443223735125024,0.9081772156414822,0.10183884159054801,0.9278631053730774,0.5913116100633311,0.7123256073460134,0.9149208008966982,0.6855221393224362 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003666570018533534 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7674,0.38610054,0.42071213,82.5853,0.56342001,0.87074898,0.29519818,0.09139944,0.8982181,0.072806009,0.40925138,0.78789911,0.58472459,0.31453141 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27666e+01 5.78071e-08 1.44243e-01] (Cartesian), [-9.99996965e-01 -9.99996942e-01 -7.14565907e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.767448775780137,0.386099235033698,0.42070730146743746,82.58533068442065,0.4365800027946747,0.629254068090106,0.7951981876360201,0.9085934146328525,0.10178494571723418,0.07280602034990849,0.5907414737692691,0.7121039393343986,0.08472459926352537,0.6854614463972346 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.27992045e-16 -2.18076890e-17] [ 0.00000000e+00 1.00000000e+00 -1.25319298e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.767448775780137,0.386099235033698,0.42070730146743746,82.58533068442065,0.4365800027946747,0.629254068090106,0.7951981876360201,0.9085934146328525,0.10178494571723418,0.07280602034990849,0.5907414737692691,0.7121039393343986,0.08472459926352537,0.6854614463972346 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036624656595427825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.8033,0.38602548,0.42036819,82.5188,0.56461779,0.87076517,0.29478738,0.090943559,0.8982848,0.073513473,0.40985513,0.78815339,0.58432918,0.31459226 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.79108e-01 -1.71980e-06 -2.66422e+00] (Cartesian), [-7.66261181e-08 -7.72568778e-07 -5.00002505e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.80328300596619,0.38602295954252297,0.42036771685354607,82.5187597257845,0.5646174419333714,0.37076474693019845,0.7947870339818592,0.09094105328830238,0.8982843729619754,0.07351312547540749,0.4098526233015716,0.2881529673896661,0.08432883525269856,0.31458975586351423 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.20733133e-17 -1.35740331e-17] [ 0.00000000e+00 1.00000000e+00 -1.35893268e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.80328300596619,0.38602295954252297,0.42036771685354607,82.5187597257845,0.5646174419333714,0.37076474693019845,0.7947870339818592,0.09094105328830238,0.8982843729619754,0.07351312547540749,0.4098526233015716,0.2881529673896661,0.08432883525269856,0.31458975586351423 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003657947611190344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.8428,0.38591273,0.41997072,82.4424,0.56594608,0.8707808,0.29432445,0.090440468,0.89836251,0.074266741,0.41050237,0.78844483,0.58388274,0.3146556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.81873e-01 -1.24252e-06 -2.66962e+00] (Cartesian), [-1.12354686e-06 -1.62495000e-06 -4.99997168e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.842765964001424,0.385911535706833,0.4199729202465037,82.44239682236928,0.5659458259543286,0.3707794252881633,0.7943242012680011,0.09044330017870084,0.8983611390400588,0.07426649045122927,0.41050520191336703,0.28844345829286633,0.08388249251890917,0.31465843071641575 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.92313229e-16 1.24012754e-17] [ 0.00000000e+00 1.00000000e+00 -3.67301645e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.842765964001424,0.385911535706833,0.4199729202465037,82.44239682236928,0.5659458259543286,0.3707794252881633,0.7943242012680011,0.09044330017870084,0.8983611390400588,0.07426649045122927,0.41050520191336703,0.28844345829286633,0.08388249251890917,0.31465843071641575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036528896389726355 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.887,0.38575308,0.41950803,82.3535,0.56744302,0.87079667,0.29379565,0.08987773,0.89845406,0.075076954,0.41120456,0.78878587,0.58337086,0.31472221 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28864e+01 -4.11795e-07 1.21972e-01] (Cartesian), [-9.99994357e-01 -9.99994522e-01 -5.68265195e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.887044800878103,0.3857510550587177,0.4195027645307347,82.35345061191917,0.4325568965902181,0.6292088900329624,0.793795564568157,0.9101165874902433,0.10155150249584621,0.07507687115927401,0.5887897600385197,0.7112196866563956,0.0833707813758092,0.6852721108718629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.06461803e-16 6.96593854e-18] [ 0.00000000e+00 -1.00000000e+00 -7.04062548e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.887044800878103,0.3857510550587177,0.4195027645307347,82.35345061191917,0.4325568965902181,0.6292088900329624,0.793795564568157,0.9101165874902433,0.10155150249584621,0.07507687115927401,0.5887897600385197,0.7112196866563956,0.0833707813758092,0.6852721108718629 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003649959625134589 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.9302,0.38537687,0.41887983,82.3465,0.56763808,0.87133546,0.29413128,0.08970906,0.89866139,0.075681475,0.41183767,0.78931452,0.58308424,0.31488916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.72357e-01 -9.74686e-07 -5.36083e+00] (Cartesian), [-1.76874028e-06 -2.15994308e-06 -9.99990559e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.930150326442556,0.3853800261203834,0.4188837857827202,82.34646066472249,0.4323617288267706,0.3713334976350162,0.2058685225387765,0.08971850052629238,0.8986594252488738,0.9243183295637306,0.4118471116219049,0.2893125541300863,0.9169155637125106,0.3148986037210342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.19066763e-07 1.00000017e+00 2.18650165e-08] [ 9.99999848e-01 -2.19066763e-07 -2.06987135e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.930150326442556,0.3853800261203834,0.4188837857827202,82.34646066472249,0.4323617288267706,0.3713334976350162,0.2058685225387765,0.08971850052629238,0.8986594252488738,0.9243183295637306,0.4118471116219049,0.2893125541300863,0.9169155637125106,0.3148986037210342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036470508115570817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.9801,0.38483525,0.41806303,82.3258,0.56772239,0.87199388,0.2945308,0.089544704,0.8990159,0.076370009,0.41230242,0.78999138,0.58279901,0.31502581 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37550e+01 2.91675e-07 -5.24803e+00] (Cartesian), [-0.9999985 -0.99999838 -0.99998642] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.980127753447439,0.38483495757791014,0.4180656676068878,82.32581451353182,0.4322776726840577,0.6280076753043167,0.7945308568983147,0.9104688768195772,0.10098565559839168,0.07637006713497328,0.587711156115907,0.7100101759476987,0.08279906530820835,0.6849877679765348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.24624518e-07 -1.00000051e+00 -4.65863158e-08] [-1.00000003e+00 3.24624518e-07 1.65555230e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.980127753447439,0.38483495757791014,0.4180656676068878,82.32581451353182,0.4322776726840577,0.6280076753043167,0.7945308568983147,0.9104688768195772,0.10098565559839168,0.07637006713497328,0.587711156115907,0.7100101759476987,0.08279906530820835,0.6849877679765348 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003642339692748778 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0542,0.38376921,0.41660155,82.303,0.56786919,0.87294828,0.29507456,0.089344629,0.89954354,0.077155189,0.41286899,0.79105084,0.58236596,0.31517975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91657 -2.5049 -2.62917] (Cartesian), [ 4.67341379e-06 -1.00000414e+00 -5.00006790e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.054206093314427,0.3837656477758788,0.41659877916659493,82.30301456471416,0.5678647848216558,0.6270519837168982,0.2049210301457173,0.910648581277687,0.10045672564893882,0.9228404053606654,0.5871242212306564,0.7089494315119851,0.9176296296770985,0.6848134555442185 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.79786400e-07 1.00000065e+00 6.87149704e-08] [ 9.99999790e-01 -5.79786400e-07 -4.40746302e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.054206093314427,0.3837656477758788,0.41659877916659493,82.30301456471416,0.5678647848216558,0.6270519837168982,0.2049210301457173,0.910648581277687,0.10045672564893882,0.9228404053606654,0.5871242212306564,0.7089494315119851,0.9176296296770985,0.6848134555442185 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00364186808145058 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0886,0.38321134,0.41649221,82.263,0.56845212,0.87336591,0.29553361,0.08941187,0.89981327,0.077490859,0.41315903,0.79149692,0.58243949,0.31534546 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.91688e-01 -1.64158e-06 -2.69736e+00] (Cartesian), [-8.11400904e-07 -1.46598226e-06 -4.99999255e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.088573025243488,0.38320936806946093,0.4164934578672481,82.26304840178283,0.568451790386387,0.3733647670502451,0.7955332831397242,0.08941261508363318,0.8998121309866318,0.07749053126565586,0.41315977655638747,0.29149578569249823,0.08243916629796073,0.3153462012926722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.84023286e-17 -1.14887611e-17] [ 0.00000000e+00 1.00000000e+00 -4.54986719e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.088573025243488,0.38320936806946093,0.4164934578672481,82.26304840178283,0.568451790386387,0.3733647670502451,0.7955332831397242,0.08941261508363318,0.8998121309866318,0.07749053126565586,0.41315977655638747,0.29149578569249823,0.08243916629796073,0.3153462012926722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003643263791645429 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0955,0.38333779,0.41721966,82.2153,0.56888406,0.87343316,0.2958423,0.089521358,0.89990428,0.077861485,0.4133964,0.7914997,0.58270457,0.31553307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.93384e-01 9.24431e-07 -2.70336e+00] (Cartesian), [-1.59250666e-06 -1.22420597e-06 -4.99993412e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.095468157015292,0.38333717351966345,0.41722304169830654,82.21529224037371,0.5688842458247174,0.6265654309939106,0.20415788362852247,0.9104852299525061,0.1000943087092856,0.9221386989165504,0.5866101924699121,0.7084988892386714,0.9172956172442424,0.6844735132259518 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.62988609e-17 -1.40635791e-17] [ 0.00000000e+00 -1.00000000e+00 1.84946449e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.095468157015292,0.38333717351966345,0.41722304169830654,82.21529224037371,0.5688842458247174,0.6265654309939106,0.20415788362852247,0.9104852299525061,0.1000943087092856,0.9221386989165504,0.5866101924699121,0.7084988892386714,0.9172956172442424,0.6844735132259518 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036444867180335646 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0981,0.38362816,0.41802246,82.2116,0.56938891,0.87349879,0.29616725,0.089483148,0.89994655,0.078204091,0.41341785,0.79147243,0.58301895,0.31544567 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.34916e+01 -8.16476e-07 -2.59830e+00] (Cartesian), [-1.00000021 -1.00000053 -0.50000084] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.098126678971308,0.3836259630912758,0.4180209550133748,82.21157225272681,0.5693887446963637,0.3734984167911026,0.7961670914398409,0.08948231285161068,0.8999461803297242,0.07820392818025336,0.41341701904936623,0.29147206535404635,0.08301878737754682,0.3154448325599417 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.13226532e-17 7.08422470e-18] [0.00000000e+00 1.00000000e+00 9.06400483e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.098126678971308,0.3836259630912758,0.4180209550133748,82.21157225272681,0.5693887446963637,0.3734984167911026,0.7961670914398409,0.08948231285161068,0.8999461803297242,0.07820392818025336,0.41341701904936623,0.29147206535404635,0.08301878737754682,0.3154448325599417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036445795610988885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0995,0.38390015,0.41887095,82.2223,0.56989295,0.87356396,0.29649301,0.089408693,0.89996483,0.078475707,0.41334603,0.79147772,0.58350124,0.31531823 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.94155e-01 -7.90671e-07 -2.71506e+00] (Cartesian), [-7.47827867e-08 -3.89232596e-07 -5.00007339e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.099488405631838,0.3839017883977962,0.4188683564987408,82.22230512918446,0.5698927890075439,0.6264358049684617,0.20350683279752466,0.9105839678477725,0.10003494297759463,0.9215241362095581,0.5866466353225261,0.7085220488262449,0.916498602430116,0.6846744297145184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.00136395e-16 -9.52099204e-19] [ 0.00000000e+00 -1.00000000e+00 -2.90718660e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.099488405631838,0.3839017883977962,0.4188683564987408,82.22230512918446,0.5698927890075439,0.6264358049684617,0.20350683279752466,0.9105839678477725,0.10003494297759463,0.9215241362095581,0.5866466353225261,0.7085220488262449,0.916498602430116,0.6846744297145184 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644663445578431 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1008,0.38418265,0.41973009,82.2332,0.57040787,0.87362992,0.29683042,0.089333171,0.89998393,0.078753187,0.41327169,0.79148232,0.58399735,0.31518916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38890e+01 -1.31095e-06 -5.33223e+00] (Cartesian), [-0.99999328 -0.9999938 -0.99999427] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.100834197508323,0.3841838222763772,0.41973035282979015,82.23319728361315,0.42959186798954063,0.3736363807809795,0.2031693218731549,0.0893388989368229,0.8999903909092675,0.9212465521787974,0.41327741447135713,0.29148878196540773,0.9160023870816956,0.3151948915264513 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.08257805e-08 1.00000032e+00 1.42982363e-08] [ 1.00000043e+00 7.08257804e-08 2.83012339e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.100834197508323,0.3841838222763772,0.41973035282979015,82.23319728361315,0.42959186798954063,0.3736363807809795,0.2031693218731549,0.0893388989368229,0.8999903909092675,0.9212465521787974,0.41327741447135713,0.29148878196540773,0.9160023870816956,0.3151948915264513 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036447353341321465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1022,0.38446978,0.42060875,82.2442,0.57093426,0.87369657,0.29718068,0.089256565,0.9000039,0.079036476,0.41319496,0.79148618,0.58450813,0.3150583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.93647e-05 -1.14125e-06 -1.82180e-05] (Cartesian), [-1.04874787e-06 -1.50185635e-06 -3.36576769e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.10216201764211,0.3844728094934292,0.4206074680682481,82.2442297123687,0.42906551293012785,0.37369529231451337,0.2028190976648634,0.0892531993687058,0.9000026257528431,0.9209632977584199,0.4131915933206265,0.29148490051306175,0.9154916425611564,0.31505493514825056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.34690512e-17 -2.02859897e-17] [ 0.00000000e+00 -1.00000000e+00 -2.78864490e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.10216201764211,0.3844728094934292,0.4206074680682481,82.2442297123687,0.42906551293012785,0.37369529231451337,0.2028190976648634,0.0892531993687058,0.9000026257528431,0.9209632977584199,0.4131915933206265,0.29148490051306175,0.9154916425611564,0.31505493514825056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644795383812347 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1035,0.38476743,0.42149807,82.2554,0.57147273,0.87376398,0.29754443,0.089178883,0.90002484,0.079325696,0.41311564,0.79148918,0.58503473,0.31492546 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.89583e-01 -6.19420e-07 -5.46636e+00] (Cartesian), [-1.07110728e-06 -1.31682046e-06 -9.99995194e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.103476729485866,0.38476914235654625,0.4214999911434508,82.25542804034174,0.4285271439457442,0.373762782276555,0.20245544929278392,0.08918368897443107,0.9000236483477855,0.9206741809639902,0.4131204466760907,0.29148798304951384,0.9149651436010201,0.3149302621387231 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.44312310e-16 4.54477801e-18] [ 0.00000000e+00 -1.00000000e+00 -1.63967620e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.103476729485866,0.38476914235654625,0.4214999911434508,82.25542804034174,0.4285271439457442,0.373762782276555,0.20245544929278392,0.08918368897443107,0.9000236483477855,0.9206741809639902,0.4131204466760907,0.29148798304951384,0.9149651436010201,0.3149302621387231 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644843050050283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1048,0.38507265,0.42241011,82.2668,0.57202403,0.87383216,0.29792266,0.089100276,0.90004685,0.07962077,0.41303367,0.79149124,0.58557837,0.31479041 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95015e-01 -1.75302e-07 -2.73948e+00] (Cartesian), [-6.03585374e-07 -6.73062749e-07 -5.00005004e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.104779418567103,0.3850736022632846,0.42240832249244914,82.26680038499435,0.5720239930441045,0.6261671996625235,0.2020773095149691,0.9108947205328779,0.09995251601236443,0.9203791957006721,0.5869613304950076,0.7085081203377093,0.9144215913275615,0.6852045903680488 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.53766058e-16 -2.90550940e-17] [ 0.00000000e+00 -1.00000000e+00 -7.44794693e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.104779418567103,0.3850736022632846,0.42240832249244914,82.26680038499435,0.5720239930441045,0.6261671996625235,0.2020773095149691,0.9108947205328779,0.09995251601236443,0.9203791957006721,0.5869613304950076,0.7085081203377093,0.9144215913275615,0.6852045903680488 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036448779091088476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1061,0.38538543,0.42332959,82.2784,0.57258887,0.87390116,0.29831644,0.089020728,0.90007004,0.079921689,0.41294897,0.79149221,0.58614052,0.31465287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95230e-01 -3.56168e-07 -2.74578e+00] (Cartesian), [-9.89812218e-07 -1.13084349e-06 -4.99992971e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.106075956274411,0.3853867462413232,0.423332839937261,82.2783605526242,0.5725887974452879,0.6260977793855091,0.20168349241670708,0.9109863005832697,0.09992889679893402,0.9200782400703486,0.5870580563030281,0.7085067268027947,0.9138594134614484,0.6853541546014466 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.85895203e-07 9.99999907e-01 -2.15290018e-08] [ 1.00000033e+00 2.85895203e-07 3.51054361e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.106075956274411,0.3853867462413232,0.423332839937261,82.2783605526242,0.5725887974452879,0.6260977793855091,0.20168349241670708,0.9109863005832697,0.09992889679893402,0.9200782400703486,0.5870580563030281,0.7085067268027947,0.9138594134614484,0.6853541546014466 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644899343023521 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1074,0.38570578,0.42427179,82.2901,0.5731681,0.873971,0.29872703,0.088940303,0.90009458,0.080228297,0.41286153,0.79149194,0.58672284,0.3145125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.90899e-01 -1.80708e-06 -5.50457e+00] (Cartesian), [-9.32565113e-07 -1.64744242e-06 -9.99996381e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.107370619486673,0.38570945361769243,0.42427395420630204,82.29012048887613,0.42683154058840944,0.37396970659173845,0.20127261127651289,0.08894392209968416,0.9000932879046613,0.9197713451595875,0.4128651469904263,0.2914906466245677,0.9132768068240454,0.3145161160141723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.25765458e-07 -1.00000027e+00 -3.98680909e-08] [-9.99999644e-01 4.25765457e-07 4.45152188e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.107370619486673,0.38570945361769243,0.42427395420630204,82.29012048887613,0.42683154058840944,0.37396970659173845,0.20127261127651289,0.08894392209968416,0.9000932879046613,0.9197713451595875,0.4128651469904263,0.2914906466245677,0.9132768068240454,0.3145161160141723 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00364490703174631 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1087,0.38604133,0.42522905,82.3021,0.57376267,0.87404171,0.29915586,0.088859062,0.90012063,0.080540321,0.41277133,0.79149022,0.58732733,0.31436881 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95679e-01 -3.51370e-07 -2.75886e+00] (Cartesian), [-1.27305740e-06 -1.41192492e-06 -4.99995383e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.108669385438175,0.38604272642954957,0.42523207211785874,82.30209609189914,0.5737625973687477,0.6259569487490702,0.20084406735465857,0.9111455545312226,0.0998780234883978,0.9194596091337908,0.5872332882346321,0.7085084410345206,0.9126726027762129,0.6856358088336754 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.52437478e-17 -6.67118796e-18] [ 0.00000000e+00 -1.00000000e+00 -7.24515692e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.108669385438175,0.38604272642954957,0.42523207211785874,82.30209609189914,0.5737625973687477,0.6259569487490702,0.20084406735465857,0.9111455545312226,0.0998780234883978,0.9194596091337908,0.5872332882346321,0.7085084410345206,0.9126726027762129,0.6856358088336754 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036449010274307585 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.11,0.38638444,0.426209,82.3143,0.57437363,0.87411335,0.29960461,0.088777084,0.90014844,0.080857332,0.41267842,0.79148681,0.58795642,0.3142212 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95902e-01 -1.74199e-06 -2.76562e+00] (Cartesian), [-3.48380147e-07 -1.03616126e-06 -5.00004555e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.109979806212243,0.38638777918192935,0.4262076077563725,82.3143050239718,0.574373286823968,0.6258859588733225,0.2003950503029681,0.9112183608849864,0.09985086475947802,0.9191423236112631,0.5873170245039581,0.7085125007085458,0.9120432375212525,0.6857742476871149 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.50712085e-17 4.39503918e-18] [ 0.00000000e+00 -1.00000000e+00 -1.60416642e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.109979806212243,0.38638777918192935,0.4262076077563725,82.3143050239718,0.574373286823968,0.6258859588733225,0.2003950503029681,0.9112183608849864,0.09985086475947802,0.9191423236112631,0.5873170245039581,0.7085125007085458,0.9120432375212525,0.6857742476871149 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644881747658662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1113,0.38674273,0.42720401,82.3268,0.5750022,0.87418598,0.30007524,0.088694454,0.9001783,0.08117862,0.41258294,0.79148139,0.5886131,0.31406884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31109e+01 7.35488e-07 1.04778e-01] (Cartesian), [-1.00000047e+00 -1.00000018e+00 -3.62089931e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.111311736356027,0.38674612260802566,0.427200952651543,82.32677086935793,0.42499794569056926,0.6258136969936241,0.8000753881519658,0.9113019253144119,0.09982137521711887,0.08117876484170036,0.5874134367959125,0.7085182839507977,0.08861324097763995,0.6859275377709666 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.80660283e-17 7.87669922e-20] [ 0.00000000e+00 1.00000000e+00 -1.05407473e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.111311736356027,0.38674612260802566,0.427200952651543,82.32677086935793,0.42499794569056926,0.6258136969936241,0.8000753881519658,0.9113019253144119,0.09982137521711887,0.08117876484170036,0.5874134367959125,0.7085182839507977,0.08861324097763995,0.6859275377709666 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003644838876685432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1128,0.38711793,0.42818467,82.3395,0.57564218,0.87425816,0.30056349,0.08861439,0.90020995,0.081495141,0.41248619,0.79147319,0.5892876,0.31391358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.95252 -2.5381 -2.72709] (Cartesian), [ 3.47407003e-06 -1.00000330e+00 -4.99990645e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.112803146192128,0.3871152166398962,0.428188228545766,82.3395222618365,0.5756387947123311,0.6257419268515991,0.1994331245121763,0.9113949651966746,0.09979013974803497,0.9185014734386053,0.5875231650398542,0.7085268955966295,0.9107090166640242,0.6860957758483561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.41291935e-08 1.00000011e+00 3.55149306e-09] [ 1.00000017e+00 4.41291934e-08 1.23137297e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.112803146192128,0.3871152166398962,0.428188228545766,82.3395222618365,0.5756387947123311,0.6257419268515991,0.1994331245121763,0.9113949651966746,0.09979013974803497,0.9185014734386053,0.5875231650398542,0.7085268955966295,0.9107090166640242,0.6860957758483561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036443793559754667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1186,0.38734316,0.42836126,82.3526,0.5760367,0.87427838,0.30084232,0.088640172,0.90022112,0.081539107,0.41242286,0.7914505,0.58952396,0.31385357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31182e+01 4.00110e-07 1.05409e-01] (Cartesian), [-1.00000116e+00 -1.00000100e+00 -1.14899321e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.11860846583677,0.3873448340479883,0.4283596472795833,82.35256019578804,0.42396337555546426,0.6257205371956389,0.8008424005376473,0.9113586787279258,0.09977779862511404,0.08153918568530935,0.5875759944469732,0.708548422386011,0.08952404174635997,0.6861452832254746 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.56494790e-17 -2.57134778e-18] [ 0.00000000e+00 1.00000000e+00 -1.64491356e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.11860846583677,0.3873448340479883,0.4283596472795833,82.35256019578804,0.42396337555546426,0.6257205371956389,0.8008424005376473,0.9113586787279258,0.09977779862511404,0.08153918568530935,0.5875759944469732,0.708548422386011,0.08952404174635997,0.6861452832254746 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036438939590393957 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1245,0.38758048,0.4285268,82.3658,0.57643808,0.87429811,0.30113147,0.088666809,0.90023351,0.081576007,0.41235929,0.79142616,0.58977197,0.31378968 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39165e+01 -5.51063e-07 -5.46145e+00] (Cartesian), [-0.99999789 -0.99999811 -0.99999396] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.124531932430052,0.38758201414309246,0.42852761966157144,82.3658152996835,0.4235618076368549,0.3743001106544013,0.19886841677067377,0.0886728482977075,0.9002355131463218,0.918423884530605,0.41236532664838377,0.2914281613755776,0.9102279229625322,0.3137957161383196 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.43936053e-16 -4.68589053e-17] [ 0.00000000e+00 -1.00000000e+00 -1.01775127e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.124531932430052,0.38758201414309246,0.42852761966157144,82.3658152996835,0.4235618076368549,0.3743001106544013,0.19886841677067377,0.0886728482977075,0.9002355131463218,0.918423884530605,0.41236532664838377,0.2914281613755776,0.9102279229625322,0.3137957161383196 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003643383840004952 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1306,0.38782691,0.42869328,82.3793,0.57684672,0.87431736,0.30143203,0.088694429,0.90024743,0.081604022,0.41229602,0.79139985,0.59003376,0.31372095 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.96160e-01 -1.95247e-07 -2.78650e+00] (Cartesian), [-2.57722521e-07 -3.34404086e-07 -5.00006230e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.130587336091645,0.3878280760282588,0.4286913800797181,82.37930301237539,0.576846686611016,0.6256823425979339,0.19856792853740748,0.9112993418442121,0.09975227488432559,0.9183959398319065,0.5876977459363768,0.7085998539041767,0.90996619922566,0.68627281762846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.67849733e-07 -1.00000045e+00 -3.48712228e-08] [-1.00000020e+00 1.67849733e-07 -1.69222009e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.130587336091645,0.3878280760282588,0.4286913800797181,82.37930301237539,0.576846686611016,0.6256823425979339,0.19856792853740748,0.9112993418442121,0.09975227488432559,0.9183959398319065,0.5876977459363768,0.7085998539041767,0.90996619922566,0.68627281762846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003642850696841077 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1368,0.38808538,0.42884873,82.3931,0.57726318,0.87433617,0.30174542,0.088723245,0.90026327,0.081620648,0.41223393,0.79137108,0.59031221,0.31364613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.96082e-01 -1.93773e-07 -2.78886e+00] (Cartesian), [-1.27778601e-07 -2.03794986e-07 -4.99998278e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.136792840186324,0.3880848517786527,0.4288497788366145,82.3930591801689,0.577263146479388,0.37433600290982594,0.8017453782662562,0.08872496700311583,0.9002631010472666,0.0816206102577337,0.4122356481945253,0.2913709152842614,0.09031216997572138,0.313647846840706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.69735514e-17 -1.79148205e-17] [ 0.00000000e+00 1.00000000e+00 -9.04897979e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.136792840186324,0.3880848517786527,0.4288497788366145,82.3930591801689,0.577263146479388,0.37433600290982594,0.8017453782662562,0.08872496700311583,0.9002631010472666,0.0816206102577337,0.4122356481945253,0.2913709152842614,0.09031216997572138,0.313647846840706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036423000151319476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1432,0.38835291,0.4289975,82.4071,0.57768812,0.87435457,0.30207337,0.088753781,0.90028157,0.081622367,0.41217414,0.79133925,0.59061134,0.3135634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.92016e-01 -2.79191e-07 -5.58248e+00] (Cartesian), [-7.15497952e-07 -8.24894228e-07 -9.99990631e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.143179470220081,0.38835458049499055,0.4290008623794318,82.40706297039492,0.4223118300651051,0.37435380040941846,0.19792657036028027,0.08876315009203717,0.9002807986639407,0.9183775782597645,0.4121835048682967,0.2913384819556357,0.9093886007681833,0.3135727669771673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.58578618e-07 9.99999572e-01 -1.52605569e-08] [ 9.99999338e-01 -1.58578618e-07 -4.65048640e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.143179470220081,0.38835458049499055,0.4290008623794318,82.40706297039492,0.4223118300651051,0.37435380040941846,0.19792657036028027,0.08876315009203717,0.9002807986639407,0.9183775782597645,0.4121835048682967,0.2913384819556357,0.9093886007681833,0.3135727669771673 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003641735862809175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1498,0.38863709,0.42913961,82.4214,0.57812167,0.87437252,0.30241881,0.088785944,0.90030326,0.081603113,0.41211873,0.79130334,0.59093709,0.31346916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.91853e-01 -7.48266e-07 -5.58725e+00] (Cartesian), [-4.30514992e-07 -7.23347030e-07 -9.99993208e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.149787405463552,0.3886410640664222,0.4291416174080949,82.42139176105182,0.4218781800579463,0.37437193847318073,0.1975810477828352,0.08879273563170664,0.9003026868011605,0.9183967409582234,0.4121255261709773,0.29130276332970495,0.9090627609602433,0.313475947864172 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.83184009e-17 1.17986355e-17] [ 0.00000000e+00 -1.00000000e+00 -9.01804621e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.149787405463552,0.3886410640664222,0.4291416174080949,82.42139176105182,0.4218781800579463,0.37437193847318073,0.1975810477828352,0.08879273563170664,0.9003026868011605,0.9183967409582234,0.4121255261709773,0.29130276332970495,0.9090627609602433,0.313475947864172 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036412540016539582 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1571,0.38887749,0.42926633,82.4357,0.57848937,0.87438976,0.3027602,0.088785881,0.90033768,0.081601694,0.41204453,0.79126024,0.59128712,0.31334984 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35525e+01 5.90956e-07 -2.68268e+00] (Cartesian), [-1.00000109 -1.00000086 -0.50001013] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.157111842834556,0.38887440481827246,0.42926225387697453,82.43569026731066,0.5784894863724299,0.6256092653855665,0.19723991330495,0.91120398624424,0.09966134844200414,0.9183984219261804,0.5879453412745939,0.7087387868440154,0.9087129914755857,0.6866400244647028 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.59816038e-17 2.15383913e-17] [ 0.00000000e+00 -1.00000000e+00 2.98695661e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.157111842834556,0.38887440481827246,0.42926225387697453,82.43569026731066,0.5784894863724299,0.6256092653855665,0.19723991330495,0.91120398624424,0.09966134844200414,0.9183984219261804,0.5879453412745939,0.7087387868440154,0.9087129914755857,0.6866400244647028 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036410584115305375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1661,0.3888699,0.42936025,82.4488,0.57860268,0.87440493,0.30303211,0.088665877,0.90040326,0.081740517,0.41188615,0.79120775,0.59162416,0.31318479 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95862e-01 -8.06506e-07 -2.79865e+00] (Cartesian), [-2.76988491e-07 -5.92038858e-07 -5.00003294e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.166084915479745,0.3888668811635895,0.42935904425353705,82.44879114016007,0.5786025227306317,0.3744044951733594,0.80303195085339,0.08866258353286183,0.9004028236177659,0.08174035931171438,0.4118828594715427,0.291207313483582,0.0916240023582435,0.31318149918048643 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.94949209e-17 2.76177098e-17] [0.00000000e+00 1.00000000e+00 1.27048987e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.166084915479745,0.3888668811635895,0.42935904425353705,82.44879114016007,0.5786025227306317,0.3744044951733594,0.80303195085339,0.08866258353286183,0.9004028236177659,0.08174035931171438,0.4118828594715427,0.291207313483582,0.0916240023582435,0.31318149918048643 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00364084883390201 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1759,0.3888463,0.42937484,82.4627,0.5786805,0.87441812,0.30330141,0.088546802,0.90047532,0.081832931,0.41172981,0.79114899,0.5919896,0.31300159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.91651e-01 -4.53984e-07 -5.60173e+00] (Cartesian), [-1.41666658e-06 -1.59388555e-06 -9.99995049e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.175853478877075,0.38884953243213727,0.42937772143443437,82.46266142837,0.4213194161655027,0.3744166160837292,0.19669849913701382,0.0885517529299924,0.9004738128324974,0.9181669803023296,0.41173476278587984,0.29114748940315005,0.9080103068964858,0.3130065453646189 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.50168541e-17 1.90755209e-17] [ 0.00000000e+00 -1.00000000e+00 1.04920351e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.175853478877075,0.38884953243213727,0.42937772143443437,82.46266142837,0.4213194161655027,0.3744166160837292,0.19669849913701382,0.0885517529299924,0.9004738128324974,0.9181669803023296,0.41173476278587984,0.29114748940315005,0.9080103068964858,0.3130065453646189 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003640643364547843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1875,0.3888,0.42919431,82.4783,0.57866457,0.87442712,0.30354776,0.088431174,0.90056172,0.081804395,0.41158363,0.79107628,0.59240916,0.31277491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31870e+01 -8.76343e-07 1.18709e-01] (Cartesian), [-9.99999910e-01 -1.00000025e+00 -3.66220784e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.187530520032444,0.3888026146507054,0.4291918137926956,82.4783197260908,0.42133525549095985,0.3744270395949105,0.1964520642266328,0.08842751198434784,0.9005616362522457,0.9181954341121629,0.4115799712053114,0.29107619576786004,0.9075906674037961,0.3127712471859476 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.50849249e-09 1.00000045e+00 2.55164476e-08] [ 1.00000044e+00 -6.50849254e-09 2.42458811e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.187530520032444,0.3888026146507054,0.4291918137926956,82.4783197260908,0.42133525549095985,0.3744270395949105,0.1964520642266328,0.08842751198434784,0.9005616362522457,0.9181954341121629,0.4115799712053114,0.29107619576786004,0.9075906674037961,0.3127712471859476 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003640582059466838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1998,0.38876347,0.42898377,82.4939,0.57862768,0.87443772,0.30381164,0.088307356,0.90065887,0.08174731,0.41144432,0.7909933,0.59288335,0.31251685 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95598e-01 -8.78278e-07 -2.80347e+00] (Cartesian), [-1.50086654e-06 -1.84317159e-06 -4.99997425e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.199754190657648,0.38876114098436393,0.42898610400326964,82.49392240344443,0.5786275056862258,0.37443604883361004,0.8038114688839423,0.08830993143574295,0.900657197137033,0.08174713899815393,0.41144689380432675,0.29099162856492566,0.09288318323145749,0.312519426102269 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.01684255e-17 -2.29417243e-17] [ 0.00000000e+00 -1.00000000e+00 1.22290010e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.199754190657648,0.38876114098436393,0.42898610400326964,82.49392240344443,0.5786275056862258,0.37443604883361004,0.8038114688839423,0.08830993143574295,0.900657197137033,0.08174713899815393,0.41144689380432675,0.29099162856492566,0.09288318323145749,0.312519426102269 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036407572857796167 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2128,0.38872911,0.42875091,82.5093,0.57855761,0.87445086,0.30410206,0.088170506,0.90077264,0.081645296,0.41131747,0.79089421,0.59344233,0.31220913 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36077e+01 -2.16447e-07 -2.68134e+00] (Cartesian), [-0.99999924 -0.99999932 -0.50000365] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.212807512644089,0.38872781029230524,0.42874960192025274,82.50932607204082,0.5785575668297198,0.3744515797094583,0.804102022299701,0.08816685383417333,0.9007733574054129,0.08164525344325205,0.41131381761828667,0.2908949325957628,0.09344229207509194,0.3122054778570589 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.00182960e-17 1.52230773e-18] [ 0.00000000e+00 1.00000000e+00 1.92265769e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.212807512644089,0.38872781029230524,0.42874960192025274,82.50932607204082,0.5785575668297198,0.3744515797094583,0.804102022299701,0.08816685383417333,0.9007733574054129,0.08164525344325205,0.41131381761828667,0.2908949325957628,0.09344229207509194,0.3122054778570589 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036413870001152544 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2274,0.38870829,0.42845155,82.5242,0.57842653,0.87446871,0.30444201,0.088009668,0.9009168,0.08146042,0.41121524,0.79076499,0.59415894,0.3118084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95403e-01 -6.78187e-08 -2.80591e+00] (Cartesian), [-3.38335545e-07 -3.64715946e-07 -4.99993172e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.227390899685702,0.38870834490485984,0.4284549911513241,82.52415117351975,0.5784265170097147,0.37446835591579375,0.8044419953342754,0.08801649609598217,0.900916453405916,0.08146040665038358,0.4112220639034676,0.2907646355522431,0.09415892472119716,0.3118152252802662 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.77543831e-17 3.84596774e-17] [ 0.00000000e+00 1.00000000e+00 -1.85240984e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.227390899685702,0.38870834490485984,0.4284549911513241,82.52415117351975,0.5784265170097147,0.37446835591579375,0.8044419953342754,0.08801649609598217,0.900916453405916,0.08146040665038358,0.4112220639034676,0.2907646355522431,0.09415892472119716,0.3118152252802662 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036436468827835207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2451,0.38873999,0.42804509,82.5269,0.57811693,0.87450304,0.30490595,0.087804903,0.90112237,0.081028362,0.41123803,0.79054187,0.59522417,0.31122456 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.95672e-01 -1.75853e-07 -2.80699e+00] (Cartesian), [-8.89838452e-07 -9.58145611e-07 -4.99996300e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.245080903185004,0.3887397364193992,0.4280470781089033,82.52694424229911,0.5781168940553094,0.37450211972808356,0.8049059188643827,0.08780860304288085,0.9011214489568342,0.08102832825200192,0.4112417330761817,0.29054094612307857,0.09522413261638724,0.31122825593141723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.09731305e-17 -3.02299549e-17] [ 0.00000000e+00 1.00000000e+00 5.56842791e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.245080903185004,0.3887397364193992,0.4280470781089033,82.52694424229911,0.5781168940553094,0.37450211972808356,0.8049059188643827,0.08780860304288085,0.9011214489568342,0.08102832825200192,0.4112417330761817,0.29054094612307857,0.09522413261638724,0.31122825593141723 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only