INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.392323186778935,0.42275796267097676,0.9336941223241003,100.82383451498158,0.7384831113630896,0.12394245595345876,0.16853064766778525,0.10876772017860681,0.48661446491564764,0.8281560650932156,0.06828629522165874,0.6753789748603576,0.6786950560935772,0.5142516553886907 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0005227407725402634 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.392323186778935,0.42275796267097676,0.9336941223241003,100.82383451498158,0.7384831113630896,0.12394245595345876,0.16853064766778525,0.10876772017860681,0.48661446491564764,0.8281560650932156,0.06828629522165874,0.6753789748603576,0.6786950560935772,0.5142516553886907 --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: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 0.004362613652658385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8969,0.45281213,1.0710029,79.1775,0.87607888,0.7385307,0.89108763,0.16842517,0.17188547,0.48668026,0.32468823,0.068245341,0.48575653,0.67866927 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.38659e+00 -3.12300e+00 -7.95757e-05] (Cartesian), [-9.99994731e-01 -9.99998182e-01 3.58662821e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.386628456992303,0.42279176424187864,0.9336998421294772,100.82249522589157,0.7385359724345677,0.12392147493722883,0.16843043516873224,0.1089127304057238,0.4866855289081027,0.8281148849221611,0.06825061019389089,0.6753121310089845,0.6786745387453776,0.5142438308110282 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.09428191e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.386628456992303,0.42279176424187864,0.9336998421294772,100.82249522589157,0.7385359724345677,0.12392147493722883,0.16843043516873224,0.1089127304057238,0.4866855289081027,0.8281148849221611,0.06825061019389089,0.6753121310089845,0.6786745387453776,0.5142438308110282 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 0.004362792367006708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8963,0.45280803,1.0709946,79.1777,0.87608195,0.73853708,0.89107007,0.16841286,0.17189068,0.48668857,0.32469644,0.068240783,0.48575776,0.67866654 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.38588e+00 -3.12269e+00 -1.03720e-04] (Cartesian), [-9.99992481e-01 -9.99983186e-01 -1.63325793e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.3859376474933764,0.42279567664749873,0.9337001780232537,100.8223259041002,0.73854459676665,0.12391641964222688,0.16842037920641828,0.10892829265934179,0.4866960905571531,0.8281076882386136,0.06824830172574425,0.6753019230530577,0.6786740546970929,0.5142406092459066 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.68107361e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.3859376474933764,0.42279567664749873,0.9337001780232537,100.8223259041002,0.73854459676665,0.12391641964222688,0.16842037920641828,0.10892829265934179,0.4866960905571531,0.8281076882386136,0.06824830172574425,0.6753019230530577,0.6786740546970929,0.5142406092459066 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 0.004362991579738189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8955,0.45281705,1.0710173,79.1779,0.87608513,0.73854406,0.89105055,0.168399,0.17189651,0.48669806,0.32470576,0.068235769,0.48575908,0.67866352 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29479 -1.56119 -6.77283] (Cartesian), [-1.11471294e-06 -4.99989132e-01 -9.99993334e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.385160547048289,0.422800269465257,0.9337010390497991,100.82214661187962,0.26145482552516297,0.8760917921212727,0.8315998819906243,0.891057216329842,0.513300821941457,0.1719031744292634,0.9317631159806541,0.3247124248730793,0.3213353683258944,0.48576575131471955 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.92096041e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.385160547048289,0.422800269465257,0.9337010390497991,100.82214661187962,0.26145482552516297,0.8760917921212727,0.8315998819906243,0.891057216329842,0.513300821941457,0.1719031744292634,0.9317631159806541,0.3247124248730793,0.3213353683258944,0.48576575131471955 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 0.0043632148470935965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8947,0.45282608,1.0710111,79.1781,0.87608877,0.73855193,0.89102866,0.16838346,0.17190304,0.48670863,0.32471621,0.068230184,0.48576055,0.67866011 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29463 -1.56105 -6.77205] (Cartesian), [-8.53821208e-07 -4.99997192e-01 -9.99994608e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.384289878752607,0.42280538598265444,0.9337020710028943,100.82194958731118,0.26144721178234853,0.8760941569121516,0.8316156862655371,0.8910340539061692,0.5132905127422029,0.17190842750560797,0.9317689620874261,0.3247216027282338,0.3213390328444454,0.48576594361768244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -6.37668578e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.384289878752607,0.42280538598265444,0.9337020710028943,100.82194958731118,0.26144721178234853,0.8760941569121516,0.8316156862655371,0.8910340539061692,0.5132905127422029,0.17190842750560797,0.9317689620874261,0.3247216027282338,0.3213390328444454,0.48576594361768244 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 0.004363465027964079 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8938,0.45282718,1.0710058,79.1783,0.87609286,0.73856074,0.89100415,0.16836604,0.17191035,0.48672049,0.32472791,0.068223959,0.48576222,0.6786563 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.08884 -3.12169 -6.7713 ] (Cartesian), [-0.99999728 -0.99998161 -0.99999531] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.383314086971635,0.42281113503946877,0.9337032925947784,100.82173050231393,0.7385634572324076,0.12391183284079821,0.16836875996549105,0.10900053908582841,0.4867232104004151,0.8280943419449893,0.06822667460588283,0.675276774238402,0.6786590183792605,0.5142424734601962 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.61804706e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.383314086971635,0.42281113503946877,0.9337032925947784,100.82173050231393,0.7385634572324076,0.12391183284079821,0.16836875996549105,0.10900053908582841,0.4867232104004151,0.8280943419449893,0.06822667460588283,0.675276774238402,0.6786590183792605,0.5142424734601962 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 0.004363744932977301 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8928,0.45283484,1.0710016,79.1785,0.8760975,0.7385706,0.89097669,0.16834654,0.17191853,0.48673374,0.32474103,0.068217007,0.48576405,0.67865204 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.08794 -1.56064 -6.77033] (Cartesian), [-0.99999585 -0.49999159 -0.99999605] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.382220565152092,0.4228175652678964,0.9337047265068096,100.8214876632617,0.26143354865142987,0.8761014488308363,0.8316576135934897,0.8909806464923942,0.5132704086080508,0.1719224808006139,0.9317871444288519,0.32474498075012703,0.3213521121670382,0.48576800679331256 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -9.30811871e-19] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.382220565152092,0.4228175652678964,0.9337047265068096,100.8214876632617,0.26143354865142987,0.8761014488308363,0.8316576135934897,0.8909806464923942,0.5132704086080508,0.1719224808006139,0.9317871444288519,0.32474498075012703,0.3213521121670382,0.48576800679331256 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 0.00436405831713991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8917,0.45284908,1.0709984,79.1788,0.8761026,0.7385816,0.89094602,0.16832467,0.17192772,0.48674864,0.32475574,0.068209267,0.48576623,0.67864729 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.06516e-06 -8.03485e-06 -6.89428e-06] (Cartesian), [-3.22870364e-07 -2.57455629e-06 -1.01848429e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.380996671015018,0.4228247219660966,0.9337064077664654,100.82122201619094,0.7385812811061747,0.12389638487190124,0.16832434753181502,0.1090529628077439,0.4867483171629474,0.8280712569221567,0.06820894392636734,0.675243242010811,0.6786469676448834,0.5142327542394718 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.80203733e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.380996671015018,0.4228247219660966,0.9337064077664654,100.82122201619094,0.7385812811061747,0.12389638487190124,0.16832434753181502,0.1090529628077439,0.4867483171629474,0.8280712569221567,0.06820894392636734,0.675243242010811,0.6786469676448834,0.5142327542394718 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 0.004364410114293055 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8904,0.45284744,1.0709973,79.1791,0.87610859,0.73859408,0.89091156,0.16830018,0.17193792,0.4867652,0.32477215,0.068200689,0.4857685,0.67864191 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.08583 -3.12029 -6.76802] (Cartesian), [-0.99999587 -0.99998152 -0.99999651] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.379625274785418,0.4228328066030735,0.9337084086530044,100.8209240785759,0.7385982122934021,0.12389489988091285,0.16830431412238767,0.10909193583298515,0.48676932927044225,0.8280655703248034,0.06820482128838501,0.6752313393822829,0.6786460444600682,0.514234989361189 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.34053798e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.379625274785418,0.4228328066030735,0.9337084086530044,100.8209240785759,0.7385982122934021,0.12389489988091285,0.16830431412238767,0.10909193583298515,0.48676932927044225,0.8280655703248034,0.06820482128838501,0.6752313393822829,0.6786460444600682,0.514234989361189 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 0.004364803137058316 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.889,0.45286689,1.0709972,79.1794,0.87611532,0.73860793,0.89087313,0.16827282,0.17194944,0.48678374,0.32479058,0.068191148,0.48577113,0.6786359 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29348e+00 -8.76005e-06 -6.76648e+00] (Cartesian), [-3.33113203e-07 -2.80791986e-06 -9.99999982e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.37808998276759,0.4228418157419724,0.9337107748504239,100.82059740838545,0.7386075929284244,0.12388470199488433,0.16827248840073095,0.10912688779323565,0.486783407858165,0.8280505742240059,0.06819081478769595,0.6752094366602246,0.6786355712892174,0.5142288846226823 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.39535359e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.37808998276759,0.4228418157419724,0.9337107748504239,100.82059740838545,0.7386075929284244,0.12388470199488433,0.16827248840073095,0.10912688779323565,0.486783407858165,0.8280505742240059,0.06819081478769595,0.6752094366602246,0.6786355712892174,0.5142288846226823 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 0.004365244273090757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8874,0.45287046,1.0709992,79.1798,0.87612307,0.73862364,0.89083003,0.16824223,0.17196219,0.48680439,0.3248111,0.068180538,0.48577392,0.67862908 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29315 -3.1191 -6.76491] (Cartesian), [-1.14248494e-06 -9.99995939e-01 -9.99997134e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.376371951068362,0.4228518689265758,0.9337136005655431,100.82023983613018,0.738622498567878,0.12387979276721639,0.16824109046351365,0.10917283874405137,0.4868032461136793,0.8280406710069945,0.06817939518633565,0.6751917628448671,0.6786279366520511,0.514228941115348 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.53680829e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.376371951068362,0.4228518689265758,0.9337136005655431,100.82023983613018,0.738622498567878,0.12387979276721639,0.16824109046351365,0.10917283874405137,0.4868032461136793,0.8280406710069945,0.06817939518633565,0.6751917628448671,0.6786279366520511,0.514228941115348 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 0.0043657366184220526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8856,0.45288718,1.0710033,79.1801,0.87613166,0.73864105,0.89078198,0.16820797,0.17197649,0.48682758,0.32483414,0.068168751,0.48577722,0.6786215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29279e+00 -4.39363e-06 -6.76313e+00] (Cartesian), [-2.82616382e-07 -1.40894523e-06 -9.99990214e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.374450397764494,0.4228630235306939,0.9337169501577187,100.81985274024755,0.7386407722387229,0.12387812734185188,0.1682076872560807,0.10922780822850742,0.4868272973795005,0.8280333013692256,0.06816846796155374,0.6751756448576773,0.678621221203058,0.5142325704335629 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.25983673e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.374450397764494,0.4228630235306939,0.9337169501577187,100.81985274024755,0.7386407722387229,0.12387812734185188,0.1682076872560807,0.10922780822850742,0.4868272973795005,0.8280333013692256,0.06816846796155374,0.6751756448576773,0.678621221203058,0.5142325704335629 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 0.004366286607866309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8837,0.45289597,1.0709793,79.1806,0.87614151,0.73866055,0.89072823,0.16816966,0.1719925,0.48685336,0.3248599,0.068155749,0.48578089,0.67861305 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 7.03130e-07 -8.53725e-06 -1.14014e-05] (Cartesian), [-2.00238987e-07 -2.73843455e-06 -1.68627567e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.3723007365295254,0.4228755650529151,0.9337210054917937,100.81942661329701,0.7386603534071294,0.12385680742381266,0.168169461982685,0.10927008338469668,0.48685315558322806,0.8280058119417804,0.06815554901800924,0.6751384099494557,0.6786128454953011,0.5142174240757083 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.02579026e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.3723007365295254,0.4228755650529151,0.9337210054917937,100.81942661329701,0.7386603534071294,0.12385680742381266,0.168169461982685,0.10927008338469668,0.48685315558322806,0.8280058119417804,0.06815554901800924,0.6751384099494557,0.6786128454953011,0.5142174240757083 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 0.004366955105184127 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8815,0.45290998,1.0709293,79.1831,0.87613992,0.73868399,0.89067471,0.16812788,0.1720099,0.48689651,0.32488406,0.068124844,0.48579679,0.67860267 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29181e+00 -3.60706e-06 -6.75916e+00] (Cartesian), [-9.66794402e-07 -1.15733842e-06 -9.99999201e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.369596937916916,0.4229112698279001,0.9337695206969576,100.81693492514827,0.7386830224763217,0.12386087758385811,0.16812691448018469,0.10932608427644808,0.48689554386930367,0.827990894492127,0.06812387737038827,0.6751167374663232,0.6786017014701677,0.5142040139481803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.38719126e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.369596937916916,0.4229112698279001,0.9337695206969576,100.81693492514827,0.7386830224763217,0.12386087758385811,0.16812691448018469,0.10932608427644808,0.48689554386930367,0.827990894492127,0.06812387737038827,0.6751167374663232,0.6786017014701677,0.5142040139481803 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 0.004367716048628737 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8791,0.45292262,1.0708523,79.1865,0.8761344,0.73871081,0.89061728,0.16808155,0.17202906,0.48694908,0.32490958,0.068085252,0.48581859,0.67859057 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29111 -3.1157 -6.75685] (Cartesian), [-1.12928003e-06 -9.99996495e-01 -9.99998357e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.366477398062084,0.4229580505405897,0.9338399242185687,100.81354999278679,0.7387096855819157,0.12386724233720958,0.1680804237102409,0.10938436350036485,0.4869479518579749,0.827972582417531,0.0680841228384601,0.6750920626016823,0.6785894431812904,0.5141830524808224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -6.97734905e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.366477398062084,0.4229580505405897,0.9338399242185687,100.81354999278679,0.7387096855819157,0.12386724233720958,0.1680804237102409,0.10938436350036485,0.4869479518579749,0.827972582417531,0.0680841228384601,0.6750920626016823,0.6785894431812904,0.5141830524808224 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 0.00436854181369993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8764,0.45294049,1.0707783,79.1894,0.87613359,0.73874003,0.89055091,0.16802917,0.17205046,0.48700182,0.3249401,0.068048213,0.48583836,0.67857727 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.0727 -3.1146 -6.75493] (Cartesian), [-0.99999697 -0.99999686 -0.99999606] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.36311853375679,0.42300144366028597,0.9339010474996081,100.81061921069023,0.7387430695271919,0.12387034943020403,0.1680322015868576,0.10945303253685035,0.487004851537683,0.8279534780346536,0.06805124806591634,0.6750638439334282,0.6785803088465476,0.5141655817535127 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.87264022e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.36311853375679,0.42300144366028597,0.9339010474996081,100.81061921069023,0.7387430695271919,0.12387034943020403,0.1680322015868576,0.10945303253685035,0.487004851537683,0.8279534780346536,0.06805124806591634,0.6750638439334282,0.6785803088465476,0.5141655817535127 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 0.004369444242687641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8734,0.4529636,1.0707219,79.1919,0.87613759,0.73877224,0.89047441,0.16797067,0.17207427,0.48705525,0.3249758,0.06801339,0.48585634,0.67856258 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.28965e+00 -7.79466e-06 -6.75132e+00] (Cartesian), [ 3.00840005e-07 -2.50360957e-06 -9.99996903e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.359484846395225,0.423041679488676,0.9339530017568736,100.80809782666194,0.7387725431368057,0.12386550249086326,0.16797097177126297,0.10952868895931323,0.4870555542525259,0.8279288231285642,0.06801369127199663,0.675027296729982,0.6785628791799057,0.5141467554025161 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 7.75500129e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.359484846395225,0.423041679488676,0.9339530017568736,100.80809782666194,0.7387725431368057,0.12386550249086326,0.16797097177126297,0.10952868895931323,0.4870555542525259,0.8279288231285642,0.06801369127199663,0.675027296729982,0.6785628791799057,0.5141467554025161 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 0.004370433141191092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.87,0.45298399,1.0706696,79.194,0.87614661,0.73880768,0.89038737,0.16790502,0.17210078,0.48711002,0.32501712,0.067980501,0.48587257,0.67854639 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.06663e+00 -6.59430e-06 -6.74892e+00] (Cartesian), [-9.99993029e-01 -2.11900896e-06 -9.99991018e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.35553543708609,0.4230791436880573,0.9339966568150116,100.80598932372521,0.7388146481311373,0.12386237229220831,0.16791198889450998,0.10962161469828047,0.48711698943700643,0.8279081984013692,0.06798747206138334,0.6749918619196822,0.6785533625510869,0.5141364096322891 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 8.32464352e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.35553543708609,0.4230791436880573,0.9339966568150116,100.80598932372521,0.7388146481311373,0.12386237229220831,0.16791198889450998,0.10962161469828047,0.48711698943700643,0.8279081984013692,0.06798747206138334,0.6749918619196822,0.6785533625510869,0.5141364096322891 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 0.004371518927737376 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8663,0.45299506,1.0706203,79.1957,0.87616098,0.73884676,0.89028866,0.16783153,0.1721303,0.48716652,0.32506457,0.067949421,0.48588714,0.67852854 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35119e+00 -3.11040e+00 -9.99061e-04] (Cartesian), [-9.99994861e-01 -9.99997303e-01 1.44653434e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.351227663333671,0.423114142286178,0.9340323402139521,100.80428265246265,0.7388518949086271,0.12383916743502987,0.16783666848183953,0.10971148909828443,0.4871716621047322,0.8278698444157706,0.06795456093726449,0.6749355746669972,0.6785336830089461,0.5141130045143207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.57764155e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.351227663333671,0.423114142286178,0.9340323402139521,100.80428265246265,0.7388518949086271,0.12383916743502987,0.16783666848183953,0.10971148909828443,0.4871716621047322,0.8278698444157706,0.06795456093726449,0.6749355746669972,0.6785336830089461,0.5141130045143207 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 0.004372713894255097 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8621,0.45302458,1.0705906,79.197,0.87618114,0.73888999,0.89017709,0.16774948,0.17216313,0.48722527,0.32511862,0.06791997,0.48590014,0.67850881 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.34649e+00 -1.10808e-05 -1.06021e-03] (Cartesian), [-9.99996670e-01 -3.56449902e-06 2.97704629e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.346514153966066,0.4231470302891159,0.9340606984750364,100.8029708382291,0.7388933164658025,0.1238191601959111,0.1677528134833557,0.10982320635870768,0.4872285989242109,0.8278371704125371,0.06792329999684288,0.6748816768153243,0.6785121419767224,0.5141001542168735 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.61089381e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.346514153966066,0.4231470302891159,0.9340606984750364,100.8029708382291,0.7388933164658025,0.1238191601959111,0.1677528134833557,0.10982320635870768,0.4872285989242109,0.8278371704125371,0.06792329999684288,0.6748816768153243,0.6785121419767224,0.5141001542168735 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 0.004374031404678759 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8574,0.45304343,1.0705661,79.1979,0.87620759,0.7389379,0.89005156,0.16765797,0.17219962,0.48728685,0.32517981,0.06789194,0.48591167,0.67848698 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.05508e+00 -8.73983e-07 -6.73678e+00] (Cartesian), [-9.99991373e-01 -2.81322297e-07 -9.99993764e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.341341898674865,0.42317829135711693,0.9340828112719877,100.80205083113133,0.7389465232990933,0.12379864589279865,0.16766660082842466,0.10995468078710768,0.48729547710257126,0.8278066155916197,0.06790056705300795,0.6748264289664563,0.678495605080577,0.5140945675017716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.24230967e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.341341898674865,0.42317829135711693,0.9340828112719877,100.80205083113133,0.7389465232990933,0.12379864589279865,0.16766660082842466,0.10995468078710768,0.48729547710257126,0.8278066155916197,0.06790056705300795,0.6748264289664563,0.678495605080577,0.5140945675017716 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 0.004375486542722283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8522,0.45306617,1.0705613,79.1985,0.87624094,0.73899111,0.88991093,0.16755594,0.17224014,0.48735194,0.3252487,0.067865084,0.48592176,0.67846277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.28517 -3.1045 -6.73059] (Cartesian), [-1.68635905e-06 -9.99996577e-01 -9.99993897e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.335651673253656,0.4232085661049642,0.9341002197472845,100.80151715549322,0.7389894209457606,0.12376516775687785,0.16755425859943474,0.11009517164302673,0.4873502537695935,0.8277659651766434,0.06786339752721737,0.6747574064048758,0.6784610885053839,0.5140843456796267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -8.39934468e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.335651673253656,0.4232085661049642,0.9341002197472845,100.80151715549322,0.7389894209457606,0.12376516775687785,0.16755425859943474,0.11009517164302673,0.4873502537695935,0.8277659651766434,0.06786339752721737,0.6747574064048758,0.6784610885053839,0.5140843456796267 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 0.0043770951677172855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8465,0.45309282,1.0705324,79.1986,0.87628186,0.73905034,0.88975361,0.16744267,0.17228512,0.48742119,0.32532577,0.06783902,0.48593079,0.67843587 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14707e-06 -6.04648e-06 -6.35716e-06] (Cartesian), [-1.14070853e-06 -1.94917222e-06 -9.45114418e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.32937799054605,0.4232386172742473,0.9341149627413561,100.8013601853527,0.7390492008244673,0.12371719934409042,0.16744153415661245,0.11024544643768164,0.48742005009907996,0.8277139330674204,0.0678378793360579,0.6746732799030073,0.6784347255620364,0.5140682644808297 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 8.5513326e-18] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.32937799054605,0.4232386172742473,0.9341149627413561,100.8013601853527,0.7390492008244673,0.12371719934409042,0.16744153415661245,0.11024544643768164,0.48742005009907996,0.8277139330674204,0.0678378793360579,0.6746732799030073,0.6784347255620364,0.5140682644808297 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 0.004378875556929903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8401,0.45312203,1.0705107,79.1984,0.8763312,0.7391164,0.88957836,0.16731694,0.17233501,0.48749544,0.32541161,0.067813346,0.48593896,0.6784059 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.03948e+00 -7.82365e-06 -6.71980e+00] (Cartesian), [-9.99990141e-01 -2.52427212e-06 -9.99995685e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.322446992480253,0.42326953079605345,0.9341299298136523,100.80156927821118,0.7391262569677131,0.12367311885894394,0.16732679878541212,0.11042595844758529,0.4875052990440665,0.8276693087216109,0.06782320429671662,0.674592703705291,0.678415757721945,0.5140653574432119 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 6.61674188e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.322446992480253,0.42326953079605345,0.9341299298136523,100.80156927821118,0.7391262569677131,0.12367311885894394,0.16732679878541212,0.11042595844758529,0.4875052990440665,0.8276693087216109,0.06782320429671662,0.674592703705291,0.678415757721945,0.5140653574432119 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 0.004380845855750048 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8331,0.45314718,1.0704951,79.1978,0.87639001,0.73919036,0.88938368,0.16717773,0.17239025,0.48757541,0.3255068,0.067787547,0.48594644,0.67837236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.96014e-06 -9.51937e-06 -4.76687e-07] (Cartesian), [-1.37405324e-06 -3.07437252e-06 -7.08087691e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.314774102216878,0.42330246633625523,0.934150484937647,100.80218305496594,0.7391889889237668,0.12360991613546934,0.16717635426247757,0.1106162464003635,0.48757403897979534,0.827609680413611,0.0677861732914462,0.674493127582763,0.6783709865243961,0.5140534843388396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.61342485e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.314774102216878,0.42330246633625523,0.934150484937647,100.80218305496594,0.7391889889237668,0.12360991613546934,0.16717635426247757,0.1106162464003635,0.48757403897979534,0.827609680413611,0.0677861732914462,0.674493127582763,0.6783709865243961,0.5140534843388396 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 0.0043830294142221055 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8254,0.45316025,1.0704574,79.1968,0.87646009,0.73927315,0.8891679,0.16702363,0.17245152,0.4876619,0.32561173,0.067761233,0.48595374,0.67833477 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.33102e-06 -3.09299e+00 -1.06730e-05] (Cartesian), [-1.55602985e-06 -9.99986437e-01 -1.59175654e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.306271997089567,0.4233392832725803,0.9341797809422508,100.80316671643139,0.7392715904083114,0.12353831662380665,0.1670220741378743,0.11083050632625602,0.4876603417799339,0.8275468861558073,0.06775967648736025,0.6743866745462328,0.678333214607703,0.5140446646370518 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 1.5752855e-17] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.306271997089567,0.4233392832725803,0.9341797809422508,100.80316671643139,0.7392715904083114,0.12353831662380665,0.1670220741378743,0.11083050632625602,0.4876603417799339,0.8275468861558073,0.06775967648736025,0.6743866745462328,0.678333214607703,0.5140446646370518 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 0.004385447517804365 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8169,0.45318253,1.0703986,79.1954,0.87654275,0.73936612,0.88892951,0.16685348,0.17251932,0.48775563,0.32572717,0.067733897,0.48596101,0.67829248 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.29678e+00 -3.08929e+00 -8.25829e-04] (Cartesian), [-9.99991042e-01 -9.99981253e-01 7.42084933e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.296844460241113,0.4233813577211754,0.9342242733011465,100.8045779215889,0.7393750740545657,0.12345799662271117,0.16686243943928947,0.11107123465256441,0.48776459080851664,0.8274814231506076,0.06774285475042996,0.6742735768473445,0.6783014400660718,0.5140397323148207 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.36289289e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.296844460241113,0.4233813577211754,0.9342242733011465,100.8045779215889,0.7393750740545657,0.12345799662271117,0.16686243943928947,0.11107123465256441,0.48776459080851664,0.8274814231506076,0.06774285475042996,0.6742735768473445,0.6783014400660718,0.5140397323148207 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 0.004388123757250818 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8076,0.45321405,1.0703332,79.1934,0.87664141,0.7394709,0.88866636,0.16666586,0.17259448,0.48785657,0.3258536,0.067705415,0.48596822,0.67824457 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.27698e+00 -5.36364e-06 -6.68675e+00] (Cartesian), [-1.30674516e-07 -1.73846218e-06 -9.99996619e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.286383610980891,0.42343069991384374,0.9342926701089134,100.80657496333085,0.7394707645524119,0.12336197054406384,0.16666573023210773,0.11133701604289836,0.4878564417525042,0.8274089056401683,0.06770528464807568,0.674149782370316,0.678244442306833,0.5140351645912953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.75927716e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.286383610980891,0.42343069991384374,0.9342926701089134,100.80657496333085,0.7394707645524119,0.12336197054406384,0.16666573023210773,0.11133701604289836,0.4878564417525042,0.8274089056401683,0.06770528464807568,0.674149782370316,0.678244442306833,0.5140351645912953 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 0.004391082106541604 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7975,0.45322545,1.070217,79.1905,0.87676184,0.73958965,0.88837576,0.16645921,0.17267815,0.48796341,0.3259916,0.067676247,0.48597456,0.67818973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.27518e+00 -3.05661e-06 -6.67681e+00] (Cartesian), [-1.02233265e-06 -9.92152082e-07 -9.99994983e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2747731073919475,0.423489189896083,0.9343969636655375,100.80953036350658,0.7395886262567657,0.1232431782292136,0.16645818790608957,0.11162925768818499,0.48796238742490416,0.8273268634780435,0.06767522464263309,0.6740134131891014,0.6781887035436642,0.5140304552865795 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.60058239e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2747731073919475,0.423489189896083,0.9343969636655375,100.80953036350658,0.7395886262567657,0.1232431782292136,0.16645818790608957,0.11162925768818499,0.48796238742490416,0.8273268634780435,0.06767522464263309,0.6740134131891014,0.6781887035436642,0.5140304552865795 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 0.004394346649281195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7867,0.45320995,1.0700193,79.1855,0.876917,0.73972592,0.88805308,0.16623162,0.17277268,0.48807103,0.3261416,0.06764841,0.48597694,0.6781255 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.22227e-06 -3.07579e+00 -1.85411e-05] (Cartesian), [-1.48224969e-06 -9.99987118e-01 -2.78140069e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2618753395877,0.42355858197749374,0.9345589450041162,100.81446789291608,0.7397244337900815,0.1230802166335081,0.16623013388885877,0.111944143096532,0.488069543078399,0.8272245423366584,0.06764692725620725,0.673855622896463,0.6781240208988741,0.5140202750354437 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.59043601e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2618753395877,0.42355858197749374,0.9345589450041162,100.81446789291608,0.7397244337900815,0.1230802166335081,0.16623013388885877,0.111944143096532,0.488069543078399,0.8272245423366584,0.06764692725620725,0.673855622896463,0.6781240208988741,0.5140202750354437 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 0.004397940611685129 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7753,0.45316075,1.0696796,79.1741,0.87715837,0.73989023,0.88768388,0.16597968,0.17288695,0.48815425,0.32630256,0.067630744,0.48595983,0.67804346 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.97573 -3.0703 -6.65389] (Cartesian), [-0.99999397 -0.99999704 -0.99999829] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.247434117898934,0.4236408430568447,0.9348550947427904,100.82588427086253,0.7398962549033783,0.12284333598595065,0.16598571012805774,0.11231782970145776,0.48816027404359086,0.8271147590562378,0.06763677157463022,0.673699147686877,0.6780494865221387,0.5140418774255391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.17062571e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.247434117898934,0.4236408430568447,0.9348550947427904,100.82588427086253,0.7398962549033783,0.12284333598595065,0.16598571012805774,0.11231782970145776,0.48816027404359086,0.8271147590562378,0.06763677157463022,0.673699147686877,0.6780494865221387,0.5140418774255391 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 0.00440811603203029 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7845,0.45175031,1.0630555,78.8897,0.88104668,0.74228889,0.88618185,0.16596714,0.17391596,0.48524193,0.32656583,0.067982371,0.48514847,0.67671209 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.53310e-06 -3.06489e+00 -1.82745e-05] (Cartesian), [-1.53456039e-06 -9.99980567e-01 -2.74866247e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2122758022655935,0.42496288903129625,0.9406811407605146,101.11028199046945,0.7422873507396004,0.11895056734765697,0.16596560741759814,0.11381540414567737,0.4852403950495163,0.8260812945813536,0.06798083599153881,0.673431416957049,0.6767105564997009,0.5148487851595123 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.57099061e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2122758022655935,0.42496288903129625,0.9406811407605146,101.11028199046945,0.7422873507396004,0.11895056734765697,0.16596560741759814,0.11381540414567737,0.4852403950495163,0.8260812945813536,0.06798083599153881,0.673431416957049,0.6767105564997009,0.5148487851595123 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 0.004385044798735787 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9057,0.43606007,1.0398222,77.7295,0.89350497,0.74063017,0.88305112,0.16526727,0.17580164,0.48004386,0.32463963,0.072911691,0.47737358,0.67752789 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.17981 -1.50565 0.112097] (Cartesian), [-9.99994083e-01 -5.00000201e-01 -9.62649167e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.180728923268657,0.4193583719208425,0.9616944213604607,102.27053300261421,0.2593757505408849,0.8935040094361493,0.8347386517224185,0.8830501603737844,0.5199620526059956,0.1758006799487979,0.9270942260570196,0.3246386673286876,0.3224780248183685,0.47737261684802723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 4.19782589e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.180728923268657,0.4193583719208425,0.9616944213604607,102.27053300261421,0.2593757505408849,0.8935040094361493,0.8347386517224185,0.8830501603737844,0.5199620526059956,0.1758006799487979,0.9270942260570196,0.3246386673286876,0.3224780248183685,0.47737261684802723 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 0.004389108243662852 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8883,0.43608728,1.040097,77.735,0.8935312,0.7406552,0.88264924,0.16495947,0.17600965,0.4803051,0.32480454,0.072846172,0.47751457,0.67751493 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65426e-05 -1.50195e+00 -1.71944e-05] (Cartesian), [-2.80089345e-06 -5.00001648e-01 -2.59236956e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.164457514847127,0.4192766997295919,0.9614481987555235,102.26500897885192,0.2593419945599662,0.8935286124553463,0.8350377336765626,0.882646646215981,0.519692096833843,0.17600705515149806,0.9271510271251984,0.3248019465665033,0.322482267466478,0.47751198022001606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.56938142e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.164457514847127,0.4192766997295919,0.9614481987555235,102.26500897885192,0.2593419945599662,0.8935286124553463,0.8350377336765626,0.882646646215981,0.519692096833843,0.17600705515149806,0.9271510271251984,0.3248019465665033,0.322482267466478,0.47751198022001606 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 0.004393489452246027 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8693,0.43611431,1.0404117,77.7406,0.8935621,0.74068264,0.88221609,0.16462653,0.17623053,0.48058325,0.32498524,0.072786077,0.47766346,0.67750032 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.79134 -2.99579 -6.62394] (Cartesian), [-0.99999578 -0.99998336 -0.99999841] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.146929625449156,0.419178586571706,0.961154937708564,102.25944939405517,0.7406868596930987,0.10643949587143631,0.16463074588181748,0.11778550476621774,0.48058746700819066,0.8237710633067121,0.07279029324263897,0.6750163569892584,0.677504536405404,0.5223381309700517 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.03644626e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.146929625449156,0.419178586571706,0.961154937708564,102.25944939405517,0.7406868596930987,0.10643949587143631,0.16463074588181748,0.11778550476621774,0.48058746700819066,0.8237710633067121,0.07279029324263897,0.6750163569892584,0.677504536405404,0.5223381309700517 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 0.004398205768454553 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8488,0.4361494,1.0407663,77.7467,0.89359731,0.74071286,0.88175128,0.16426984,0.17646556,0.48088181,0.32517954,0.072727146,0.47782276,0.67748371 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46262e-05 -1.49354e+00 -3.86485e-06] (Cartesian), [-2.16796544e-06 -4.99993121e-01 -6.10974620e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1279605792001455,0.41907093367970927,0.9608348547165667,102.2532823461938,0.2592849748662247,0.8935967006235308,0.8357279959460902,0.8817506696852262,0.5191160219091757,0.1764649467117354,0.9272706859924109,0.32517892810918436,0.32251412200462015,0.4778221534015543 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.32993848e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1279605792001455,0.41907093367970927,0.9608348547165667,102.2532823461938,0.2592849748662247,0.8935967006235308,0.8357279959460902,0.8817506696852262,0.5191160219091757,0.1764649467117354,0.9272706859924109,0.32517892810918436,0.32251412200462015,0.4778221534015543 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 0.004403266339953283 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8267,0.43618439,1.041118,77.7538,0.8936369,0.74074632,0.88125433,0.16389016,0.17671505,0.48120239,0.32538638,0.072667395,0.47799412,0.6774646 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10656 -1.48885 0.108486] (Cartesian), [-9.99995610e-01 -4.99998489e-01 -2.44062696e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.107419558961609,0.4189578190841506,0.9604986700638254,102.2461662454983,0.25925807421629865,0.8936366549776025,0.8361142302049407,0.881254088699303,0.5188020027950917,0.17671480425746133,0.9273369952395245,0.32538613204469624,0.3225397872832154,0.4779938751997035 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.02491612e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.107419558961609,0.4189578190841506,0.9604986700638254,102.2461662454983,0.25925807421629865,0.8936366549776025,0.8361142302049407,0.881254088699303,0.5188020027950917,0.17671480425746133,0.9273369952395245,0.32538613204469624,0.3225397872832154,0.4779938751997035 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 0.0044086755791498825 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.8029,0.43622573,1.041497,77.7621,0.8936814,0.74078364,0.88072448,0.16348807,0.1769788,0.48154503,0.32560539,0.072606885,0.47817849,0.67744228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.08438 -1.4838 0.107354] (Cartesian), [-9.99996259e-01 -5.00003006e-01 -3.27417381e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.085220331334562,0.4188411964527378,0.9601489262368591,102.2378717044087,0.2592201007247996,0.8936810729964284,0.8365156683300738,0.8807241501749341,0.5184587061742443,0.17697846897562286,0.9273968558785359,0.3256050622950206,0.32256145768594524,0.47817816414864067 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 3.7176512e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.085220331334562,0.4188411964527378,0.9601489262368591,102.2378717044087,0.2592201007247996,0.8936810729964284,0.8365156683300738,0.8807241501749341,0.5184587061742443,0.17697846897562286,0.9273968558785359,0.3256050622950206,0.32256145768594524,0.47817816414864067 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 0.004414431649816971 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7773,0.43626518,1.0419046,77.7717,0.89373148,0.74082564,0.88016093,0.16306396,0.17725576,0.48190841,0.3258373,0.072546947,0.47837606,0.67741612 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.72471 -2.95669 -6.53824] (Cartesian), [-0.99999748 -0.99998946 -0.99999709] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.061315355156456,0.41872101986858096,0.9597812143408934,102.22833874441,0.7408281526170333,0.10627142264925515,0.1630664743166199,0.11984197372775185,0.4819109263755701,0.8227471455675364,0.0725494633603132,0.6741656055983161,0.6774186338283714,0.5216268419203378 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.19474098e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.061315355156456,0.41872101986858096,0.9597812143408934,102.22833874441,0.7408281526170333,0.10627142264925515,0.1630664743166199,0.11984197372775185,0.4819109263755701,0.8227471455675364,0.0725494633603132,0.6741656055983161,0.6774186338283714,0.5216268419203378 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 0.004420523899052739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7499,0.43631758,1.0423266,77.7828,0.89378817,0.7408729,0.8795623,0.16261849,0.17754471,0.48229095,0.3260827,0.072490342,0.47858642,0.67738472 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.70476 -1.47255 -6.51281] (Cartesian), [-0.99998893 -0.49999758 -0.99999005] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.035647982924008,0.41859886544576513,0.9593919370161873,102.21715733612471,0.2591381663886245,0.8937981185510524,0.8373925807806994,0.8795722521195262,0.5177201159577582,0.17755466462955338,0.9275207243183323,0.3260926548226122,0.32262635112825455,0.4785963751771334 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -4.21148555e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.035647982924008,0.41859886544576513,0.9593919370161873,102.21715733612471,0.2591381663886245,0.8937981185510524,0.8373925807806994,0.8795722521195262,0.5177201159577582,0.17755466462955338,0.9275207243183323,0.3260926548226122,0.32262635112825455,0.4785963751771334 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 0.004426957874897718 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7207,0.43636824,1.0427783,77.7955,0.8938523,0.74092733,0.87892831,0.16215337,0.17784485,0.48269046,0.32634103,0.072435902,0.47881028,0.67734847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.89863e-06 -1.46634e+00 -3.17897e-06] (Cartesian), [-7.92556744e-07 -4.99988113e-01 -4.94881202e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.008185673637507,0.41847488936349597,0.9589770021748805,102.20446465544437,0.2590718731034847,0.8938518035324663,0.8378458366058221,0.8789278113257972,0.5173087471352653,0.17784435101639473,0.9275633059128605,0.3263405355261897,0.3226507416546931,0.4788097864184302 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.59187353e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.008185673637507,0.41847488936349597,0.9589770021748805,102.20446465544437,0.2590718731034847,0.8938518035324663,0.8378458366058221,0.8789278113257972,0.5173087471352653,0.17784435101639473,0.9275633059128605,0.3263405355261897,0.3226507416546931,0.4788097864184302 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 0.004433720388736883 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6895,0.43644518,1.0432618,77.8101,0.89392491,0.74099004,0.87825773,0.16167045,0.17815488,0.48310481,0.32661218,0.072384803,0.47904769,0.67730599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19722e-05 -1.45979e+00 -3.59152e-06] (Cartesian), [-1.82437560e-06 -4.99991890e-01 -5.75859216e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9788652681267545,0.41835273238716086,0.9585357518397836,102.18986325125495,0.25900813215368057,0.893924334556703,0.8383277271554288,0.8782571546191573,0.5168933686245416,0.17815430486062156,0.927613372946809,0.32661160182209814,0.32269218710884706,0.47904711669969835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.75577498e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9788652681267545,0.41835273238716086,0.9585357518397836,102.18986325125495,0.25900813215368057,0.893924334556703,0.8383277271554288,0.8782571546191573,0.5168933686245416,0.17815430486062156,0.927613372946809,0.32661160182209814,0.32269218710884706,0.47904711669969835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005188960594075276 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6563,0.43654883,1.0437631,77.8271,0.89400733,0.74106239,0.87754917,0.16117172,0.17847328,0.48353132,0.32689587,0.072338115,0.47929869,0.67725598 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94687e+00 -1.19174e-05 9.97031e-02] (Cartesian), [-9.99993098e-01 -4.10131310e-06 -1.60314302e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.947633620657379,0.41823626090021415,0.9580667110884382,102.17294984963553,0.7410692921987554,0.10599250517341563,0.16117862421076845,0.12245067222993744,0.48353822566729554,0.8215265563917384,0.07234501687208406,0.6731039743440335,0.6772628848415869,0.5207011476465699 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 5.86312485e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.947633620657379,0.41823626090021415,0.9580667110884382,102.17294984963553,0.7410692921987554,0.10599250517341563,0.16117862421076845,0.12245067222993744,0.48353822566729554,0.8215265563917384,0.07234501687208406,0.6731039743440335,0.6772628848415869,0.5207011476465699 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005182514468633052 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.6211,0.4366495,1.0442978,77.8466,0.89410102,0.74114597,0.87680095,0.16065966,0.17879829,0.48396706,0.32719167,0.072296692,0.47956351,0.67719722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91369 -2.89109 0.0976587] (Cartesian), [-9.99990041e-01 -9.99984839e-01 2.16093114e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.914448260220834,0.41812936109937293,0.9575681468971622,102.15335021172574,0.7411559302095401,0.10589920026050259,0.1606696221002899,0.12319926623476896,0.4839770238672114,0.8212019305741776,0.07230665152424764,0.6728085497267546,0.6772071826575599,0.5204367049077576 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.23198124e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.914448260220834,0.41812936109937293,0.9575681468971622,102.15335021172574,0.7411559302095401,0.10589920026050259,0.1606696221002899,0.12319926623476896,0.4839770238672114,0.8212019305741776,0.07230665152424764,0.6728085497267546,0.6772071826575599,0.5204367049077576 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005175794626621516 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.5837,0.43680605,1.0448988,77.8693,0.89420778,0.7412426,0.87601122,0.16013674,0.17912809,0.48440861,0.32749904,0.072261343,0.47984237,0.67712846 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29412 -1.4379 -6.45525] (Cartesian), [-9.47995262e-07 -5.00002438e-01 -9.99995312e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.879278784229935,0.41803596939242993,0.9570369725730452,102.13070471478007,0.2587564488585752,0.8942124681646142,0.8398623124617264,0.8760159081442125,0.5155904395380553,0.1791327760747241,0.9277377092786838,0.3275037287708922,0.322870592488568,0.4798470566849775 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.13253054e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.879278784229935,0.41803596939242993,0.9570369725730452,102.13070471478007,0.2587564488585752,0.8942124681646142,0.8398623124617264,0.8760159081442125,0.5155904395380553,0.1791327760747241,0.9277377092786838,0.3275037287708922,0.322870592488568,0.4798470566849775 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051688033379536655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.5443,0.43697569,1.0455052,77.8952,0.89432951,0.74135343,0.87517868,0.15960497,0.17946119,0.4848525,0.3278174,0.072233256,0.48013465,0.67704893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.84146 -2.85969 0.0928856] (Cartesian), [-9.99997486e-01 -9.99987015e-01 -1.00366846e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.842109098436538,0.417959885377145,0.956468329956095,102.10478590842858,0.7413559490698562,0.10566949009479032,0.15960748039598704,0.12482031769926794,0.48485501561847166,0.820537802352737,0.0722357696973841,0.672181595684946,0.6770514490696844,0.5198643466808104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.000000e+00 0.000000e+00 3.062637e-17] [ 0.000000e+00 1.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 -1.000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.842109098436538,0.417959885377145,0.956468329956095,102.10478590842858,0.7413559490698562,0.10566949009479032,0.15960748039598704,0.12482031769926794,0.48485501561847166,0.820537802352737,0.0722357696973841,0.672181595684946,0.6770514490696844,0.5198643466808104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005161550386050091 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.5026,0.43720973,1.0461815,77.925,0.89446911,0.74148065,0.87429944,0.1590675,0.17979537,0.48529494,0.32814594,0.072213807,0.48044156,0.67695673 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.52636 -1.42151 -6.28605] (Cartesian), [-0.99999362 -0.50000728 -0.99999261] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.80292777030857,0.41790515616002966,0.9558581865047746,102.07500912112555,0.25852573345566787,0.8944764973307016,0.840938878797225,0.8743068229811972,0.5147114445510039,0.17980275359207298,0.9277925761437795,0.3281533260870353,0.3230496485213068,0.4804489498120781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -4.0343047e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.80292777030857,0.41790515616002966,0.9558581865047746,102.07500912112555,0.25852573345566787,0.8944764973307016,0.840938878797225,0.8743068229811972,0.5147114445510039,0.17980275359207298,0.9277925761437795,0.3281533260870353,0.3230496485213068,0.4804489498120781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0051540406042941 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.4588,0.43748065,1.0469127,77.9589,0.89462963,0.74162549,0.87337071,0.15852629,0.18012896,0.48573243,0.32848388,0.072204822,0.48076315,0.67685068 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.26592 -1.41281 -6.33352] (Cartesian), [-9.86997860e-07 -5.00010377e-01 -9.99997367e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.761752223406488,0.4178741342769029,0.9551981331304797,102.04107470407952,0.25837352371489297,0.8946322576980164,0.8414727275577358,0.8733733412791915,0.514266585105297,0.18013159414153845,0.9277941910658976,0.3284865147020537,0.32314832906175806,0.4807657875737661 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 1.26025356e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.761752223406488,0.4178741342769029,0.9551981331304797,102.04107470407952,0.25837352371489297,0.8946322576980164,0.8414727275577358,0.8733733412791915,0.514266585105297,0.18013159414153845,0.9277941910658976,0.3284865147020537,0.32314832906175806,0.4807657875737661 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005146267477218353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.4128,0.43779628,1.0476859,77.9972,0.89481397,0.74178781,0.87239112,0.15798271,0.18046107,0.48616166,0.32883024,0.072208318,0.48109833,0.67673042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.71807 -1.40375 0.0837376] (Cartesian), [-9.99997534e-01 -5.00000081e-01 -9.40890011e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7186096762440135,0.41786912507963164,0.9544791822849125,102.00281204888869,0.2582146600108066,0.8948130306076463,0.8420197605838857,0.872390182369768,0.5138408089470707,0.18046013220611012,0.9277941479053675,0.3288293014127328,0.32327204899231576,0.4810973853740168 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.33179688e-19] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.7186096762440135,0.41786912507963164,0.9544791822849125,102.00281204888869,0.2582146600108066,0.8948130306076463,0.8420197605838857,0.872390182369768,0.5138408089470707,0.18046013220611012,0.9277941479053675,0.3288293014127328,0.32327204899231576,0.4810973853740168 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00513822338058343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.3645,0.43818053,1.0485663,78.0398,0.89502568,0.74196656,0.87135933,0.15743773,0.18079126,0.48657932,0.32918405,0.072226883,0.48144585,0.67659559 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40843e-05 -2.78880e+00 -4.90715e-06] (Cartesian), [-2.26260008e-06 -9.99994588e-01 -8.15226543e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.673561422106907,0.41789007645962384,0.9536872388713381,101.96017682931908,0.7419643007000829,0.10497350414461515,0.15743546624709848,0.1286398513685687,0.4865770550851589,0.8192079201514266,0.07222462087938264,0.6708151306062744,0.6765933225106693,0.5185533365024577 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.07897692e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.673561422106907,0.41789007645962384,0.9536872388713381,101.96017682931908,0.7419643007000829,0.10497350414461515,0.15743546624709848,0.1286398513685687,0.4865770550851589,0.8192079201514266,0.07222462087938264,0.6708151306062744,0.6765933225106693,0.5185533365024577 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005129895070869916 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.314,0.43862844,1.0495249,78.0868,0.89526848,0.74215924,0.87027505,0.15689191,0.18111989,0.48698226,0.32954397,0.072263078,0.48180402,0.67644633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.07014e-06 -1.38474e+00 -1.78252e-05] (Cartesian), [-1.15219159e-06 -4.99991320e-01 -2.89267399e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.62668667736034,0.4179355704662012,0.9528065500140708,101.91320749617198,0.25783960345980095,0.8952655853541378,0.8431069392789503,0.8702721568048184,0.5130165846690946,0.18111699891359545,0.9277357697876956,0.3295410773135441,0.3235525142658202,0.4818011301376177 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.52382495e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.62668667736034,0.4179355704662012,0.9528065500140708,101.91320749617198,0.25783960345980095,0.8952655853541378,0.8431069392789503,0.8702721568048184,0.5130165846690946,0.18111699891359545,0.9277357697876956,0.3295410773135441,0.3235525142658202,0.4818011301376177 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005121261126339144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.2611,0.43917203,1.0506301,78.1378,0.89554617,0.74236121,0.86914007,0.15634492,0.18144862,0.48736734,0.32990828,0.072319365,0.48216995,0.67628363 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.2199 -1.37486 -6.14109] (Cartesian), [ 7.07034737e-07 -5.00011696e-01 -9.99990089e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.578092636410326,0.4180019701324575,0.9518173442554834,101.86222317448998,0.25763949657240937,0.8955560804705271,0.8436557889821708,0.8691499796545767,0.5126333664954206,0.18145852775044746,0.9276813416483713,0.32991819311093673,0.32371707718368326,0.48217985912467665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 8.1896421e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.578092636410326,0.4180019701324575,0.9518173442554834,101.86222317448998,0.25763949657240937,0.8955560804705271,0.8436557889821708,0.8691499796545767,0.5126333664954206,0.18145852775044746,0.9276813416483713,0.32991819311093673,0.32371707718368326,0.48217985912467665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005112293741090421 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.2061,0.43976088,1.0518522,78.1922,0.89586242,0.74256575,0.86795836,0.15579558,0.18178047,0.48773136,0.33027477,0.072397752,0.48253957,0.67610943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.52755 -1.3646 0.0675191] (Cartesian), [-9.99998827e-01 -4.99997894e-01 -1.00962610e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.527908127018689,0.41808362513739616,0.9506972622082568,101.80778724372935,0.2574354252987847,0.895861409169517,0.8442055921282625,0.8679573471377773,0.5122698136497508,0.181779464215448,0.9276034203354528,0.33027376212977533,0.32389173789605574,0.48253856427655206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.59057695e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.527908127018689,0.41808362513739616,0.9506972622082568,101.80778724372935,0.2574354252987847,0.895861409169517,0.8442055921282625,0.8679573471377773,0.5122698136497508,0.181779464215448,0.9276034203354528,0.33027376212977533,0.32389173789605574,0.48253856427655206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00510296268226116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.1487,0.44045083,1.0532796,78.2493,0.89622102,0.74276502,0.86673523,0.15524252,0.18211976,0.4880704,0.33064052,0.072499258,0.48290824,0.67592619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.19371 -2.7082 -6.03171] (Cartesian), [-1.37833476e-06 -9.99995756e-01 -9.99997260e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.476272249119665,0.41817443561873463,0.9494219767914668,101.75071581277865,0.742763644573488,0.10378171817394266,0.15524114254500132,0.1332675140811368,0.4880690179679934,0.8178829810033059,0.07249787988252177,0.6693622195951143,0.6759248079833571,0.5170944992272162 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 6.12896364e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.476272249119665,0.41817443561873463,0.9494219767914668,101.75071581277865,0.742763644573488,0.10378171817394266,0.15524114254500132,0.1332675140811368,0.4880690179679934,0.8178829810033059,0.07249787988252177,0.6693622195951143,0.6759248079833571,0.5170944992272162 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005093240255624124 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.0891,0.44123105,1.054885,78.3081,0.89662628,0.74295125,0.865476,0.15468408,0.18247154,0.48837923,0.33100204,0.072623764,0.48327105,0.67573669 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.42303e+00 -5.67879e-06 5.80252e-02] (Cartesian), [-9.99995185e-01 -2.11368521e-06 -2.90212648e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.423323378131531,0.4182690350821339,0.9479661225175298,101.69192904546408,0.7429560626569263,0.10337342715115305,0.1546888955895147,0.13452371078495462,0.488384045639503,0.8175281694274572,0.07262857862082162,0.6689976716028434,0.6757415041280428,0.5167286559619146 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.06301307e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.423323378131531,0.4182690350821339,0.9479661225175298,101.69192904546408,0.7429560626569263,0.10337342715115305,0.1546888955895147,0.13452371078495462,0.488384045639503,0.8175281694274572,0.07262857862082162,0.6689976716028434,0.6757415041280428,0.5167286559619146 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.005083107592751681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.0272,0.44209583,1.0567428,78.3676,0.89708361,0.74311874,0.86418393,0.15411921,0.18284092,0.48865041,0.3313552,0.072769763,0.48362388,0.67554311 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.11431e-06 -1.33229e+00 -7.03217e-06] (Cartesian), [-1.17967669e-06 -4.99987485e-01 -1.19979803e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.369183364065462,0.4183655175673705,0.9463034975838426,101.63238862863163,0.2568800796071593,0.8970824117982503,0.8458796131163693,0.8641827345008735,0.5113484142161666,0.18283971530002985,0.9272290575395359,0.3313539999771047,0.32445570587845607,0.4836226820707781 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.93289716e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.369183364065462,0.4183655175673705,0.9463034975838426,101.63238862863163,0.2568800796071593,0.8970824117982503,0.8458796131163693,0.8641827345008735,0.5113484142161666,0.18283971530002985,0.9272290575395359,0.3313539999771047,0.32445570587845607,0.4836226820707781 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045190905956824425 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9629,0.44310654,1.058864,78.427,0.89760033,0.74326508,0.86285868,0.15354792,0.18323276,0.48887326,0.33169528,0.072934224,0.48396393,0.67534649 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16193e+00 -4.09928e-06 -5.80255e+00] (Cartesian), [-9.99989946e-01 -1.55147432e-06 -9.99992598e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.313947342693698,0.4184677899327702,0.9444059247870185,101.57302339606177,0.7432751302159386,0.102407067122678,0.15355797525548898,0.13714871896226333,0.4888833121664562,0.8167746406834793,0.07294427790722402,0.6683121251025459,0.6753565396970771,0.5160434671109395 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 8.64904852e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.313947342693698,0.4184677899327702,0.9444059247870185,101.57302339606177,0.7432751302159386,0.102407067122678,0.15355797525548898,0.13714871896226333,0.4888833121664562,0.8167746406834793,0.07294427790722402,0.6683121251025459,0.6753565396970771,0.5160434671109395 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004524890730662372 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8962,0.44425223,1.0613107,78.4852,0.89818689,0.7433917,0.86149488,0.15297132,0.18365162,0.48903248,0.33201707,0.073112698,0.48429004,0.67514626 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.13731 -1.3097 -5.78546] (Cartesian), [ 9.94138406e-07 -5.00002602e-01 -9.99991634e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.257687861847417,0.41858693256180335,0.9422386096066963,101.51475975616077,0.2566092913027944,0.8981952570576128,0.8470296738766809,0.8615032495256632,0.5109685136300928,0.18365998328117827,0.9268882957747409,0.33202543597500345,0.32485473356279515,0.4842984101040453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.32960368e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.257687861847417,0.41858693256180335,0.9422386096066963,101.51475975616077,0.2566092913027944,0.8981952570576128,0.8470296738766809,0.8615032495256632,0.5109685136300928,0.18365998328117827,0.9268882957747409,0.33202543597500345,0.32485473356279515,0.4842984101040453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004531085930487189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8269,0.44558856,1.0641164,78.5413,0.8988584,0.74350427,0.86008103,0.15239208,0.18410213,0.48910587,0.33231432,0.073298794,0.48460269,0.67493961 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65693e-05 -2.59640e+00 -1.85189e-06] (Cartesian), [-2.73424363e-06 -9.99998369e-01 -3.41997273e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.200460150888195,0.4187437983780768,0.939752622015659,101.45869980450928,0.7435015326124925,0.10114125462955048,0.15238934190895947,0.1399186312680798,0.48910313123632143,0.8158975318647896,0.07329606007418388,0.6676853350116674,0.6749368769117712,0.5153969673185479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 9.85337025e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.200460150888195,0.4187437983780768,0.939752622015659,101.45869980450928,0.7435015326124925,0.10114125462955048,0.15238934190895947,0.1399186312680798,0.48910313123632143,0.8158975318647896,0.07329606007418388,0.6676853350116674,0.6749368769117712,0.5153969673185479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00453774873137662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.7546,0.44720745,1.0673722,78.5936,0.89963753,0.7436124,0.85859789,0.15181441,0.18459016,0.48906022,0.33257919,0.073483567,0.48490363,0.6747208 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.14220e+00 -9.69779e-06 3.27991e-02] (Cartesian), [-9.99994888e-01 -3.76838399e-06 -1.84095837e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.142321069320406,0.4189721070555684,0.9368701929835673,101.4064364281869,0.7436175117920292,0.1003606288159995,0.15181952527967746,0.14140027263729205,0.48906533641470396,0.8154079976517856,0.07348867919776647,0.6674189654865605,0.6747259149698679,0.51509453045287 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.24407048e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.142321069320406,0.4189721070555684,0.9368701929835673,101.4064364281869,0.7436175117920292,0.1003606288159995,0.15181952527967746,0.14140027263729205,0.48906533641470396,0.8154079976517856,0.07348867919776647,0.6674189654865605,0.6747259149698679,0.51509453045287 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004540102655122296 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.6786,0.44921283,1.0712852,78.6387,0.90055739,0.74372431,0.85702343,0.15124109,0.18512769,0.48884489,0.33280189,0.073653769,0.48519148,0.67448207 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27662e-06 -1.27545e+00 -9.61101e-06] (Cartesian), [-5.20252772e-07 -5.00001810e-01 -1.72736559e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.083392525257119,0.419320429220981,0.9334544950974778,101.36125962436955,0.25627517014498746,0.9005556672399266,0.848758387624259,0.8570216998745206,0.5111545941685143,0.1851259662075604,0.9263457106479609,0.332800166996714,0.32551741079764085,0.4851897538827221 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.86320902e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.083392525257119,0.419320429220981,0.9334544950974778,101.36125962436955,0.25627517014498746,0.9005556672399266,0.848758387624259,0.8570216998745206,0.5111545941685143,0.1851259662075604,0.9263457106479609,0.332800166996714,0.32551741079764085,0.4851897538827221 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004536437862365652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5976,0.45185437,1.0761755,78.672,0.90167861,0.74385139,0.85531641,0.15066956,0.18573422,0.48837333,0.33297054,0.07379852,0.48545732,0.67421 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.25254e-06 -1.04075e-05 -7.77956e-07] (Cartesian), [-3.99588005e-07 -4.11484253e-06 -1.43314028e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.023995602563815,0.4198639173163234,0.9292171766085491,101.32802334400178,0.7438509874419221,0.09832124982969237,0.15066916238894423,0.14468344731650595,0.488372927767184,0.8142656359685851,0.07379812031504529,0.6670293154789071,0.6742096042371619,0.5145425373961257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -3.82037929e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.023995602563815,0.4198639173163234,0.9292171766085491,101.32802334400178,0.7438509874419221,0.09832124982969237,0.15066916238894423,0.14468344731650595,0.488372927767184,0.8142656359685851,0.07379812031504529,0.6670293154789071,0.6742096042371619,0.5145425373961257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045317703813174265 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.5085,0.45560497,1.0828901,78.6874,0.90313676,0.74402043,0.85337464,0.15007741,0.18644048,0.48747584,0.33307114,0.073931657,0.48566615,0.67388023 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07660e-05 -6.34416e-06 -4.22827e-06] (Cartesian), [-1.94556198e-06 -2.52788150e-06 -7.88931804e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.965071891100879,0.4207283074588124,0.9234578422586753,101.31259605335075,0.7440184889388619,0.0968624540177816,0.1500754683470369,0.14662456741334662,0.4874738949860191,0.8135587343606259,0.07392971176291518,0.6669280714967576,0.6738782845212676,0.5143330588332471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 2.88298043e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.965071891100879,0.4207283074588124,0.9234578422586753,101.31259605335075,0.7440184889388619,0.0968624540177816,0.1500754683470369,0.14662456741334662,0.4874738949860191,0.8135587343606259,0.07392971176291518,0.6669280714967576,0.6738782845212676,0.5143330588332471 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045254433164109145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.4022,0.46181185,1.0939987,78.6809,0.90531749,0.74429841,0.85091171,0.14934032,0.18731036,0.48573822,0.3330903,0.074193128,0.48565073,0.67345947 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.8609 -1.2474 -5.28683] (Cartesian), [-0.99999742 -0.49999718 -0.99999698] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9100092967445965,0.4221336953791251,0.9140779744945116,101.31910807181343,0.25570417596802564,0.9053205078640811,0.8506622642287867,0.8509147288156693,0.5142643584870434,0.18731337168147788,0.9258094552029328,0.3330933134926355,0.32654311025289684,0.4856537426307552 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -6.51306725e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.9100092967445965,0.4221336953791251,0.9140779744945116,101.31910807181343,0.25570417596802564,0.9053205078640811,0.8506622642287867,0.8509147288156693,0.5142643584870434,0.18731337168147788,0.9258094552029328,0.3330933134926355,0.32654311025289684,0.4856537426307552 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0045162172095633375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.2382,0.47619411,1.1222748,78.6694,0.90999374,0.74479131,0.84692022,0.14747341,0.18864266,0.48156192,0.33305721,0.075612934,0.48414066,0.67304987 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48319e-05 -1.24719e+00 -1.31860e-05] (Cartesian), [-2.97298343e-06 -4.99989685e-01 -2.56644891e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8786591554025724,0.4243197970610992,0.8910474994956475,101.33055733876157,0.25520571787606405,0.9099911691414402,0.8525236122464366,0.8469176495681556,0.5184351064798047,0.18864008897933848,0.9243840928167668,0.33305463920603073,0.32694715623020665,0.48413809640864347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 7.38118595e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.8786591554025724,0.4243197970610992,0.8910474994956475,101.33055733876157,0.25520571787606405,0.9099911691414402,0.8525236122464366,0.8469176495681556,0.5184351064798047,0.18864008897933848,0.9243840928167668,0.33305463920603073,0.32694715623020665,0.48413809640864347 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004712279362475542 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.9945,0.76339967,1.5108274,71.1664,0.9267577,0.79873741,0.77715889,0.19449573,0.13659114,0.39641798,0.32646325,0.002022456,0.5134712,0.61461653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.03352 -1.52469 0.132862] (Cartesian), [-9.99991817e-01 -4.99993330e-01 5.50616599e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.035031351176706,0.5052866343282363,0.6618788879960845,108.83363230946647,0.20127077526633674,0.9267582480981336,0.8055124501178719,0.7771594404568163,0.6035902011764229,0.13659169182919717,0.9979857270926025,0.3264637970256934,0.38539165120396457,0.5134717549397352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.64540939e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.035031351176706,0.5052866343282363,0.6618788879960845,108.83363230946647,0.20127077526633674,0.9267582480981336,0.8055124501178719,0.7771594404568163,0.6035902011764229,0.13659169182919717,0.9979857270926025,0.3264637970256934,0.38539165120396457,0.5134717549397352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004707052436569212 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.9608,0.75469602,1.5130277,109.5312,0.72021162,0.79702554,0.97430147,0.19230306,0.53587184,0.39768769,0.33065224,0.0017161044,0.1253084,0.61597841 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.77139 -2.9892 -3.62593] (Cartesian), [-0.99999377 -0.99999431 -0.99999817] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.977519769833192,0.5000764733091102,0.6626138609103583,109.11338851449914,0.7970317680739349,0.07681574414197545,0.19230929232032268,0.21800342152324959,0.39769391785247454,0.861817669845605,0.0017223361234115497,0.6710656912423645,0.6159846380857656,0.4906718311819003 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -4.00925836e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.977519769833192,0.5000764733091102,0.6626138609103583,109.11338851449914,0.7970317680739349,0.07681574414197545,0.19230929232032268,0.21800342152324959,0.39769391785247454,0.861817669845605,0.0017223361234115497,0.6710656912423645,0.6159846380857656,0.4906718311819003 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0047015499964025605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.9205,0.74811886,1.5107512,109.4655,0.71651741,0.79607157,0.97622919,0.19062188,0.53847495,0.39900799,0.3320219,0.0013498054,0.12272406,0.61728164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25183e-05 -1.46650e+00 -3.06675e-06] (Cartesian), [-2.30239390e-06 -5.00002044e-01 -9.14880086e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.913941743651234,0.4959446906040215,0.6629277841109894,109.21929348210388,0.20392612440142255,0.9204449187099533,0.809375813633997,0.7856063882671811,0.6009897052950242,0.1394660398044989,0.9986478921683739,0.33067117676247015,0.38271605662893804,0.5054415038818894 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -7.92820947e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.913941743651234,0.4959446906040215,0.6629277841109894,109.21929348210388,0.20392612440142255,0.9204449187099533,0.809375813633997,0.7856063882671811,0.6009897052950242,0.1394660398044989,0.9986478921683739,0.33067117676247015,0.38271605662893804,0.5054415038818894 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004695577657780007 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.8765,0.74262866,1.5103057,109.4578,0.71363794,0.79551291,0.9778128,0.18920464,0.54098402,0.40038004,0.33300014,0.00092111947,0.12020521,0.61854053 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.84478 -1.43941 0.150973] (Cartesian), [-9.99997868e-01 -5.00009652e-01 6.90685480e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.846733167298706,0.4923714401000847,0.6630148847589231,109.23525317014744,0.20448921773022088,0.9181319353647708,0.8107974874511594,0.7886150588122363,0.5996220894057283,0.14061088716851344,0.9990810127940264,0.3320859296085761,0.38146159874162544,0.5016715794477802 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.05776874e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.846733167298706,0.4923714401000847,0.6630148847589231,109.23525317014744,0.20448921773022088,0.9181319353647708,0.8107974874511594,0.7886150588122363,0.5996220894057283,0.14061088716851344,0.9990810127940264,0.3320859296085761,0.38146159874162544,0.5016715794477802 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004688994131545397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.8297,0.7378907,1.5111628,109.4867,0.71133493,0.79521996,0.97917173,0.1879795,0.54343252,0.40179436,0.33371113,0.0004228582,0.1177447,0.61974548 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.99206e-06 -1.41295e+00 -5.61794e-06] (Cartesian), [-6.61454432e-07 -5.00000721e-01 -1.56678378e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.776868530646499,0.48917435240351764,0.6629319721938891,109.19248487154026,0.20477937620828457,0.9161134003742424,0.8120198358358779,0.7911906611437622,0.5982049833857312,0.14163659414245044,0.9995764803473093,0.3332867026199624,0.38025385361829445,0.49799764379349387 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.62248338e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.776868530646499,0.48917435240351764,0.6629319721938891,109.19248487154026,0.20477937620828457,0.9161134003742424,0.8120198358358779,0.7911906611437622,0.5982049833857312,0.14163659414245044,0.9995764803473093,0.3332867026199624,0.38025385361829445,0.49799764379349387 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00468163290425182 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.7806,0.73377242,1.5130138,109.5399,0.70951446,0.79512798,0.98035958,0.18691765,0.54582032,0.40324156,0.33420702,0.99984799,0.11536877,0.62088628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69993e-05 -1.38706e+00 -6.19114e-06] (Cartesian), [-3.35338104e-06 -5.00007293e-01 -1.84971504e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.704947230685488,0.48625857936839634,0.6626926720465312,109.10766487758812,0.20486866443785634,0.9143846280121362,0.8130789923120707,0.7934400789967673,0.5967550900289502,0.14257690893243602,0.00014866138051528033,0.33435718536252423,0.3791103673008742,0.4944806409184479 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 4.64037023e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.704947230685488,0.48625857936839634,0.6626926720465312,109.10766487758812,0.20486866443785634,0.9143846280121362,0.8130789923120707,0.7934400789967673,0.5967550900289502,0.14257690893243602,0.00014866138051528033,0.33435718536252423,0.3791103673008742,0.4944806409184479 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004673269582318024 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.7296,0.73013192,1.5099206,71.0087,0.91294066,0.79519949,0.79540388,0.18600484,0.14342247,0.40471544,0.33532461,0.99918954,0.49115875,0.62195678 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.49934 -1.36154 -3.42179] (Cartesian), [-0.99999146 -0.49998964 -0.99998767] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.631431389671524,0.4835602555832738,0.6622896539812535,108.99129949152531,0.20480905722612608,0.9129529909538541,0.8140037089841661,0.7954162161978076,0.5952931028056909,0.14343480103265938,0.000819004815127311,0.3353369371963735,0.3780517652642812,0.4911710779338785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.76156025e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.631431389671524,0.4835602555832738,0.6622896539812535,108.99129949152531,0.20480905722612608,0.9129529909538541,0.8140037089841661,0.7954162161978076,0.5952931028056909,0.14343480103265938,0.000819004815127311,0.3353369371963735,0.3780517652642812,0.4911710779338785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004663575955548752 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.6769,0.72694389,1.5112459,71.1502,0.9117932,0.79541437,0.79711361,0.18523474,0.14416283,0.40621528,0.33620751,0.99843881,0.4880674,0.62295616 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.55533 -2.67289 0.122883] (Cartesian), [-9.99995046e-01 -9.99981035e-01 6.79803705e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.556715629126964,0.4810288795652461,0.6616997715961008,108.8497953205131,0.7954193235453992,0.08820747672505158,0.1852396943168917,0.20288706898467312,0.406220236721631,0.8558378466424386,0.9984437606632786,0.6637931669810475,0.6229611136929631,0.5119332763692293 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.47733773e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.556715629126964,0.4810288795652461,0.6616997715961008,108.8497953205131,0.7954193235453992,0.08820747672505158,0.1852396943168917,0.20288706898467312,0.406220236721631,0.8558378466424386,0.9984437606632786,0.6637931669810475,0.6229611136929631,0.5119332763692293 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0046520496472790005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.6224,0.72421599,1.5131405,71.3142,0.91096993,0.79576852,0.79860715,0.18460956,0.1447953,0.40774804,0.33702645,0.99758256,0.48523523,0.62388928 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.63791e-05 -1.31170e+00 -6.57708e-07] (Cartesian), [-3.04643980e-06 -5.00001432e-01 -2.89354882e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.481154942460773,0.4786203850405235,0.6608833133781482,108.68578823917781,0.20422843747468478,0.9109696366405284,0.8153873980873361,0.7986068589660564,0.592248916352214,0.14479501293310193,0.002414397056701878,0.3370261628819655,0.3761076754557835,0.48523494034868264 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 6.8922344e-17] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.481154942460773,0.4786203850405235,0.6608833133781482,108.68578823917781,0.20422843747468478,0.9109696366405284,0.8153873980873361,0.7986068589660564,0.592248916352214,0.14479501293310193,0.002414397056701878,0.3370261628819655,0.3761076754557835,0.48523494034868264 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004637916212704285 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.5662,0.72188885,1.5156469,71.5022,0.9105107,0.79627528,0.7999271,0.18414312,0.14531941,0.4093296,0.33779947,0.99659963,0.48267639,0.62476536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.35427e-06 -2.57440e+00 -1.32869e-05] (Cartesian), [-1.21485049e-06 -9.99996311e-01 -3.94104806e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.40508550672006,0.4762939445831703,0.659778100274015,108.4977699006913,0.7962740695435029,0.08948535800318425,0.18414190773035832,0.20006895844056638,0.40932838483295875,0.8546766468318303,0.9965984132019998,0.6621965909793572,0.6247641485268831,0.5173196654184706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.45204972e-16] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.40508550672006,0.4762939445831703,0.659778100274015,108.4977699006913,0.7962740695435029,0.08948535800318425,0.18414190773035832,0.20006895844056638,0.40932838483295875,0.8546766468318303,0.9965984132019998,0.6621965909793572,0.6247641485268831,0.5173196654184706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004619936853742473 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.5079,0.72006044,1.519114,71.7211,0.91048141,0.7969721,0.80113027,0.18386891,0.14574064,0.41098715,0.33854745,0.99545474,0.48039426,0.62559771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.04589 -2.52589 -3.34835] (Cartesian), [-1.86376715e-06 -9.99985916e-01 -9.99996746e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.328853306505682,0.4740092155136757,0.6582861683807905,108.27891393590195,0.7969702384628172,0.08952184082087222,0.1838670436531411,0.19887298540589926,0.4109852909428855,0.854262617135646,0.9954528777836289,0.6614558017941023,0.6255958462672049,0.5196089901000798 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.58692429e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.328853306505682,0.4740092155136757,0.6582861683807905,108.27891393590195,0.7969702384628172,0.08952184082087222,0.1838670436531411,0.19887298540589926,0.4109852909428855,0.854262617135646,0.9954528777836289,0.6614558017941023,0.6255958462672049,0.5196089901000798 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004596017451504849 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.4472,0.71881527,1.5238164,71.9862,0.91099988,0.79793995,0.80229914,0.18385928,0.14607359,0.41276615,0.3392981,0.99408644,0.47838099,0.6264048 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25547e-05 -1.23895e+00 -1.64016e-05] (Cartesian), [-3.37359800e-06 -5.00000296e-01 -5.05429971e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.252856919032154,0.4717239725893476,0.656243473381074,108.01378767394414,0.2020566795196288,0.9109948289127439,0.8161373447334168,0.8022940885560161,0.587230478188141,0.14606853095210592,0.00591018443144975,0.33929304437812347,0.373591825741054,0.47837593736754247 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.05379428e-16] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.252856919032154,0.4717239725893476,0.656243473381074,108.01378767394414,0.2020566795196288,0.9109948289127439,0.8161373447334168,0.8022940885560161,0.587230478188141,0.14606853095210592,0.00591018443144975,0.33929304437812347,0.373591825741054,0.47837593736754247 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004562340636574023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=3.3828,0.71842852,1.5305664,72.3309,0.91229365,0.7993629,0.80355981,0.18427834,0.14634974,0.41475229,0.34008962,0.99238033,0.47660066,0.62721463 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.17735 -1.21514 0.0503556] (Cartesian), [-9.99995019e-01 -4.99987234e-01 -5.78651611e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.177620723914199,0.4693936039374365,0.6533449915791893,107.66913819365458,0.20064207658986755,0.9122935936150913,0.8157266388022884,0.8035597557639922,0.5852526875418085,0.14634967837667956,0.007624650331498284,0.3400895584684598,0.37279034931368216,0.47660060254662184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 0.0000000e+00 4.8209247e-17] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=5.177620723914199,0.4693936039374365,0.6533449915791893,107.66913819365458,0.20064207658986755,0.9122935936150913,0.8157266388022884,0.8035597557639922,0.5852526875418085,0.14634967837667956,0.007624650331498284,0.3400895584684598,0.37279034931368216,0.47660060254662184 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: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 0.00436115467753259 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9022,0.45278317,1.0710063,79.1762,0.87605628,0.7384794,0.89123093,0.16852694,0.17184262,0.48661081,0.32461973,0.068282676,0.48574705,0.67869136 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.39229e+00 -1.56261e+00 -8.67289e-06] (Cartesian), [-9.99995691e-01 -5.00009059e-01 -1.15221146e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.392323346950209,0.4227579384084601,0.9336940730372426,100.82382173686975,0.2615249138518465,0.8760551320075187,0.8314773648301588,0.8912297826246411,0.513393503613236,0.17184146930689748,0.9317216327211588,0.3246185790413283,0.3213129501086047,0.4857458988473131 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.68766766e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.392323346950209,0.4227579384084601,0.9336940730372426,100.82382173686975,0.2615249138518465,0.8760551320075187,0.8314773648301588,0.8912297826246411,0.513393503613236,0.17184146930689748,0.9317216327211588,0.3246185790413283,0.3213129501086047,0.4857458988473131 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 0.004359680163086565 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9075,0.45273978,1.0710242,79.1747,0.87603447,0.73842785,0.8913762,0.16862999,0.17179903,0.48654019,0.32455033,0.068321292,0.48573741,0.67871358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29724 -1.56364 -6.78459] (Cartesian), [-8.14138119e-07 -4.99990082e-01 -9.99997502e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.398078176221832,0.42272357238673375,0.9336902976755433,100.82527243216622,0.26157133834732926,0.8760369643615773,0.8313691910930274,0.8913786936535342,0.5134589960933422,0.17180153192736203,0.9316778934100154,0.324552825742642,0.321285610694922,0.4857399039063677 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.81856433e-19] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.398078176221832,0.42272357238673375,0.9336902976755433,100.82527243216622,0.26157133834732926,0.8760369643615773,0.8313691910930274,0.8913786936535342,0.5134589960933422,0.17180153192736203,0.9316778934100154,0.324552825742642,0.321285610694922,0.4857399039063677 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 0.004358188680872827 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9129,0.45270436,1.0710266,79.1732,0.87601367,0.73837589,0.8915235,0.1687342,0.17175473,0.48646845,0.32448019,0.068361552,0.48572753,0.67873579 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29835 -1.56474 -6.78987] (Cartesian), [-2.98559867e-07 -4.99990117e-01 -9.99993686e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.403892567882455,0.4226887178096615,0.9336891296260468,100.82683194960573,0.26162381280988356,0.876019981739188,0.8312655023543383,0.8915298173664379,0.5135312494540065,0.17176104003787884,0.9316381493412687,0.32448650824494596,0.3212639139170892,0.4857338397739315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.03206421e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.403892567882455,0.4226887178096615,0.9336891296260468,100.82683194960573,0.26162381280988356,0.876019981739188,0.8312655023543383,0.8915298173664379,0.5135312494540065,0.17176104003787884,0.9316381493412687,0.32448650824494596,0.3212639139170892,0.4857338397739315 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 0.004356680465562399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9184,0.45267692,1.071028,79.1715,0.87599384,0.73832353,0.89167289,0.16883968,0.17170967,0.48639557,0.32440918,0.068403362,0.48571753,0.67875808 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.29948e+00 -9.14010e-06 -6.79525e+00] (Cartesian), [-3.42934743e-07 -2.91851545e-06 -9.99994018e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.409770652009566,0.42265322234742764,0.9336899369288361,100.82849386008218,0.7383231836000175,0.12401214256567394,0.1688393408237321,0.1083330954926911,0.48639522930183765,0.8282963127284231,0.06840301927357761,0.6755967967583105,0.6787577344987621,0.5142884526113842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 3.3958838e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.409770652009566,0.42265322234742764,0.9336899369288361,100.82849386008218,0.7383231836000175,0.12401214256567394,0.1688393408237321,0.1083330954926911,0.48639522930183765,0.8282963127284231,0.06840301927357761,0.6755967967583105,0.6787577344987621,0.5142884526113842 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 0.004355154055414279 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.924,0.45262854,1.0710139,79.1697,0.87597497,0.7382707,0.89182452,0.16894643,0.17166381,0.48632154,0.32433739,0.068446917,0.48570724,0.67878039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.11505 -3.134 -6.80032] (Cartesian), [-0.99999686 -0.99999764 -0.99999883] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.41571222705407,0.42261718000633924,0.9336932972578934,100.8302762266855,0.7382738371016,0.1240262030426309,0.1689495682554507,0.10817664799522153,0.4863246835621775,0.8283373603703406,0.06845005826110206,0.6756637796730409,0.6787835278762464,0.514293933113448 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.62823972e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.41571222705407,0.42261718000633924,0.9336932972578934,100.8302762266855,0.7382738371016,0.1240262030426309,0.1689495682554507,0.10817664799522153,0.4863246835621775,0.8283373603703406,0.06845005826110206,0.6756637796730409,0.6787835278762464,0.514293933113448 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 0.004353610798286591 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9296,0.45259467,1.0710142,79.1678,0.87595715,0.73821746,0.89197829,0.16905461,0.17161717,0.48624631,0.32426454,0.068492011,0.48569702,0.67880284 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.11989 -1.56816 -6.80566] (Cartesian), [-0.99999495 -0.50000735 -0.99998972] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.421723617447378,0.4225802572347033,0.9336981310186231,100.83215131979516,0.2617875869608879,0.8759674308549639,0.8309504406259269,0.8919885719356486,0.5137587397701706,0.17162744730310386,0.9315130365656021,0.3242748170040408,0.32120220720469383,0.4857073000530687 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.34527965e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.421723617447378,0.4225802572347033,0.9336981310186231,100.83215131979516,0.2617875869608879,0.8759674308549639,0.8309504406259269,0.8919885719356486,0.5137587397701706,0.17162744730310386,0.9315130365656021,0.3242748170040408,0.32120220720469383,0.4857073000530687 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 0.004352049230315662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9354,0.4525478,1.0709981,79.1659,0.87594041,0.73816375,0.89213437,0.16916422,0.17156972,0.48616985,0.3241907,0.068538856,0.4856867,0.67882537 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.62442e-06 -9.06081e-06 -9.15928e-06] (Cartesian), [-1.71787777e-08 -2.88692876e-06 -1.34460605e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.42780449617364,0.4225425925674091,0.9337051032529649,100.83413974498978,0.7381637377628327,0.1240582446621532,0.1691642065359953,0.10786428278233129,0.48616983182229,0.8284289336712591,0.06853883898772795,0.6758079520574807,0.6788253536444049,0.5143119597643184 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.40746838e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.42780449617364,0.4225425925674091,0.9337051032529649,100.83413974498978,0.7381637377628327,0.1240582446621532,0.1691642065359953,0.10786428278233129,0.48616983182229,0.8284289336712591,0.06853883898772795,0.6758079520574807,0.6788253536444049,0.5143119597643184 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 0.004350468639419876 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9412,0.45250101,1.0709964,79.1638,0.87592477,0.73810956,0.89229284,0.16927531,0.17152139,0.48609215,0.32411587,0.068587505,0.48567628,0.67884799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82104e-05 -1.57046e+00 -6.09511e-06] (Cartesian), [-2.60652742e-06 -5.00006784e-01 -8.94344183e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.433957058172762,0.4225041065041043,0.9337142693735975,100.83624597977261,0.2618878380409868,0.8759238719962319,0.8307220831992046,0.8922919492281398,0.5139052480460173,0.17152049523256085,0.9314098880745265,0.32411497847920234,0.3211494072286909,0.48567538777235475 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.04350575e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.433957058172762,0.4225041065041043,0.9337142693735975,100.83624597977261,0.2618878380409868,0.8759238719962319,0.8307220831992046,0.8922919492281398,0.5139052480460173,0.17152049523256085,0.9314098880745265,0.32411497847920234,0.3211494072286909,0.48567538777235475 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 0.00434886968662098 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9471,0.45244778,1.0709793,79.1615,0.87591025,0.73805493,0.89245371,0.16938798,0.17147218,0.48601317,0.32403991,0.068637909,0.48566594,0.67887073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.99980e-06 -1.57160e+00 -3.57757e-06] (Cartesian), [-7.64013900e-07 -4.99997582e-01 -5.24423224e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.440184837806999,0.42246466567427343,0.9337253791459662,100.83846900508732,0.26194430727556184,0.8759097295967972,0.830611256837722,0.8924531862974949,0.5139860707440476,0.17147165187848867,0.9313613268369845,0.32403938794803877,0.321128504276049,0.4856654138239236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.11470468e-16] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.440184837806999,0.42246466567427343,0.9337253791459662,100.83846900508732,0.26194430727556184,0.8759097295967972,0.830611256837722,0.8924531862974949,0.5139860707440476,0.17147165187848867,0.9313613268369845,0.32403938794803877,0.321128504276049,0.4856654138239236 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 0.004347249515582706 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9531,0.45240253,1.0709612,79.1592,0.87589688,0.73799968,0.89261727,0.16950218,0.17142201,0.4859329,0.32396298,0.068690423,0.48565532,0.67889351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.98905e-06 -1.57281e+00 -1.00984e-05] (Cartesian), [-9.29496450e-07 -5.00006668e-01 -1.47886654e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.446487370126938,0.42242441212310594,0.933739169241956,100.84082897526352,0.26199938868970696,0.8758953963189562,0.8304968904034002,0.8926157909387209,0.5140661690797514,0.17142053285442937,0.9313086475118164,0.3239615047206601,0.3211055597030035,0.4856538392199399 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 3.20869729e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.446487370126938,0.42242441212310594,0.933739169241956,100.84082897526352,0.26199938868970696,0.8758953963189562,0.8304968904034002,0.8926157909387209,0.5140661690797514,0.17142053285442937,0.9313086475118164,0.3239615047206601,0.3211055597030035,0.4856538392199399 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 0.00434560840931679 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9592,0.45235084,1.0709421,79.1567,0.8758847,0.73794386,0.89278353,0.16961802,0.17137087,0.48585131,0.32388495,0.068745003,0.48564459,0.67891636 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16966e-05 -8.38016e-06 -1.85288e-05] (Cartesian), [-2.04522696e-06 -2.66208683e-06 -2.71121100e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.452868329896402,0.422383209490681,0.9337554191158073,100.84332438760755,0.7379418129444428,0.12411258942642123,0.1696159754672928,0.10721375424160984,0.4858492637725291,0.8286264144574909,0.06874295763936189,0.6761123357858847,0.678914316808751,0.5143526940283176 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.06624039e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.452868329896402,0.422383209490681,0.9337554191158073,100.84332438760755,0.7379418129444428,0.12411258942642123,0.1696159754672928,0.10721375424160984,0.4858492637725291,0.8286264144574909,0.06874295763936189,0.6761123357858847,0.678914316808751,0.5143526940283176 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 0.004343945792256118 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9653,0.45229925,1.070923,79.154,0.87587378,0.73788744,0.89295258,0.16973559,0.17131873,0.48576835,0.32380577,0.06880173,0.48563378,0.6789393 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15001 -1.5752 -6.83962] (Cartesian), [-0.99999383 -0.50000303 -0.99999299] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.459330607196987,0.4223409705301793,0.933774135147179,100.84596004365729,0.2621187372642668,0.8758807849248009,0.8302705888501287,0.8929595888515358,0.5142378251126543,0.17132573534480988,0.9312044447661627,0.3238127733944969,0.3210668783588222,0.4856407885289147 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 -1.1345485e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.459330607196987,0.4223409705301793,0.933774135147179,100.84596004365729,0.2621187372642668,0.8758807849248009,0.8302705888501287,0.8929595888515358,0.5142378251126543,0.17132573534480988,0.9312044447661627,0.3238127733944969,0.3210668783588222,0.4856407885289147 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 0.004342260809166348 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9716,0.45223478,1.0709019,79.1513,0.87586416,0.73783038,0.89312456,0.16985492,0.17126553,0.48568399,0.3237254,0.068860718,0.48562287,0.6789623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04435e-05 -1.57639e+00 -1.57034e-06] (Cartesian), [-1.43915332e-06 -4.99993306e-01 -2.29694523e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.465876603115697,0.4222976587646045,0.9337954842165184,100.84874530847712,0.2621681786579857,0.8758639274778035,0.8301436367890085,0.8931243258653603,0.5143145691046354,0.1712653041701897,0.931137842641999,0.32372517091683317,0.3210362608902051,0.4856226362227858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.02823469e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.465876603115697,0.4222976587646045,0.9337954842165184,100.84874530847712,0.2621681786579857,0.8758639274778035,0.8301436367890085,0.8931243258653603,0.5143145691046354,0.1712653041701897,0.931137842641999,0.32372517091683317,0.3210362608902051,0.4856226362227858 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 0.004340552654523759 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.978,0.45217827,1.0708656,79.1483,0.8758559,0.73777266,0.89329955,0.16997613,0.17121124,0.48559819,0.32364379,0.068922062,0.48561187,0.67898537 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47249e+00 -2.26568e-06 1.90795e-03] (Cartesian), [-9.99997562e-01 -7.18057405e-07 -6.36008794e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.472509298833671,0.42225319222343083,0.9338195371465597,100.85168605613924,0.7377750987979907,0.12414345928275994,0.16997856754929908,0.10669981798514194,0.48560062743842836,0.8287881207097973,0.06892450052563226,0.6763555708255653,0.6789878121465964,0.514387498160541 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -1.43108063e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.472509298833671,0.42225319222343083,0.9338195371465597,100.85168605613924,0.7377750987979907,0.12414345928275994,0.16997856754929908,0.10669981798514194,0.48560062743842836,0.8287881207097973,0.06892450052563226,0.6763555708255653,0.6789878121465964,0.514387498160541 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 0.004338820451120003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9845,0.4521154,1.0708283,79.1452,0.87584908,0.73771424,0.89347769,0.17009927,0.17115582,0.4855109,0.3235609,0.068985882,0.48560076,0.67900851 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.47919e+00 -3.07107e-06 2.12950e-03] (Cartesian), [-9.99994687e-01 -9.72538456e-07 -1.15393526e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4792315588817155,0.42220750917560235,0.9338464283108322,100.8547924121894,0.737719551064207,0.12414977050588805,0.17010458557426666,0.10652115297968123,0.4855162117467726,0.8288430309201091,0.06899119516631358,0.6764379423873241,0.6790138240089447,0.514398082272653 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.10545326e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4792315588817155,0.42220750917560235,0.9338464283108322,100.8547924121894,0.737719551064207,0.12414977050588805,0.17010458557426666,0.10652115297968123,0.4855162117467726,0.8288430309201091,0.06899119516631358,0.6764379423873241,0.6790138240089447,0.514398082272653 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 0.004337063317247326 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.991,0.45205264,1.0708053,79.1419,0.87584373,0.73765508,0.89365912,0.17022444,0.1710992,0.48542208,0.32347668,0.069052295,0.48558958,0.6790317 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.17122 -3.1603 -6.86386] (Cartesian), [-0.99999098 -0.99999576 -0.99999117] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.48604657321321,0.4221605294111901,0.9338762622805209,100.85807165813647,0.7376640971961039,0.12416509574508838,0.17023345973412018,0.106349700925092,0.4854310954636121,0.8289096289333551,0.0690613115814811,0.6765321447947583,0.6790407215671694,0.5144192477720471 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.09579933e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.48604657321321,0.4221605294111901,0.9338762622805209,100.85807165813647,0.7376640971961039,0.12416509574508838,0.17023345973412018,0.106349700925092,0.4854310954636121,0.8289096289333551,0.0690613115814811,0.6765321447947583,0.6790407215671694,0.5144192477720471 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 0.004335280183681164 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=6.9977,0.45199137,1.0707804,79.1385,0.87583997,0.73759513,0.893844,0.1703517,0.17104134,0.48533168,0.32339108,0.069121459,0.48557827,0.67905494 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.31619e+00 -7.83759e-06 -6.87279e+00] (Cartesian), [-1.99412962e-06 -2.47800046e-06 -9.99992241e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.492957314289242,0.4221121950704821,0.9339092752259339,100.86153814628598,0.7375931385385037,0.12416779218329888,0.17034971042011526,0.10616375977431125,0.48532968694477496,0.8289664198802456,0.06911946526529977,0.6766166746027038,0.679052946405373,0.5144294936960006 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.29340325e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.492957314289242,0.4221121950704821,0.9339092752259339,100.86153814628598,0.7375931385385037,0.12416779218329888,0.17034971042011526,0.10616375977431125,0.48532968694477496,0.8289664198802456,0.06911946526529977,0.6766166746027038,0.679052946405373,0.5144294936960006 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 0.00433347013519909 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0046,0.45191731,1.070725,79.1348,0.87583784,0.73753437,0.89403244,0.17048118,0.17098219,0.48523965,0.32330405,0.069193495,0.48556686,0.67907821 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15934e-05 -1.14202e-05 -1.57964e-05] (Cartesian), [-1.94935616e-06 -3.60776018e-06 -2.29697613e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.499967569169564,0.42206239952862884,0.9339455255525837,100.86519959968429,0.7375324189018597,0.12415986740461249,0.17047923350920025,0.10596525808912904,0.4852377054083832,0.8290155151237211,0.06919154571517705,0.6766936575439595,0.6790762650858302,0.5144308395085977 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.43951094e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.499967569169564,0.42206239952862884,0.9339455255525837,100.86519959968429,0.7375324189018597,0.12415986740461249,0.17047923350920025,0.10596525808912904,0.4852377054083832,0.8290155151237211,0.06919154571517705,0.6766936575439595,0.6790762650858302,0.5144308395085977 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 0.004331631962156884 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0115,0.4518434,1.0706839,79.1309,0.87583744,0.73747273,0.89422463,0.17061297,0.17092168,0.48514594,0.32321551,0.069268564,0.48555535,0.67910151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.31920e+00 -7.20824e-06 -6.88628e+00] (Cartesian), [-2.53707603e-07 -2.27527717e-06 -9.99999775e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.507080910693989,0.4220110591364549,0.933985211179128,100.86906964631285,0.7374724783701287,0.12416278457919194,0.17061271361569985,0.10577559425832206,0.4851456860385579,0.8290785432006609,0.06926831020721225,0.676784713630568,0.679101257278218,0.5144448763632954 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 2.48397525e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.507080910693989,0.4220110591364549,0.933985211179128,100.86906964631285,0.7374724783701287,0.12416278457919194,0.17061271361569985,0.10577559425832206,0.4851456860385579,0.8290785432006609,0.06926831020721225,0.676784713630568,0.679101257278218,0.5144448763632954 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 0.004329764505225178 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0186,0.45175676,1.0706266,79.1268,0.87583888,0.73741018,0.89442072,0.17074718,0.17085976,0.48505047,0.32312541,0.069346825,0.48554373,0.67912482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.51430e+00 -1.58534e+00 3.48872e-03] (Cartesian), [-1.00000004e+00 -4.99993685e-01 -5.53770703e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.514301242759124,0.42195806960562254,0.9340285128551392,100.8731608874217,0.26258978072619676,0.8758383279876782,0.8292527797245415,0.8944201627188149,0.5149494888257549,0.17085920927342535,0.9306531355319363,0.32312486000676155,0.3208751418638578,0.4855431764173692 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.77393638e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.514301242759124,0.42195806960562254,0.9340285128551392,100.8731608874217,0.26258978072619676,0.8758383279876782,0.8292527797245415,0.8944201627188149,0.5149494888257549,0.17085920927342535,0.9306531355319363,0.32312486000676155,0.3208751418638578,0.4855431764173692 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 0.004327866454483703 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0258,0.4516781,1.0705685,79.1225,0.87584225,0.73734664,0.89462091,0.17088391,0.17079636,0.4849532,0.3230337,0.069428491,0.48553196,0.67914811 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.52158e+00 -3.17340e+00 3.81463e-03] (Cartesian), [-9.99993204e-01 -9.99999391e-01 -2.86555968e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.521632462049548,0.42190334997581913,0.9340756863040001,100.87749063447751,0.737353440526987,0.12415746715217812,0.1708907039782923,0.1053787995090758,0.48495999848525595,0.8292033539209855,0.06943528698553969,0.6769660086159872,0.6791549052541777,0.5144677485394036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 3.41425611e-18] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.521632462049548,0.42190334997581913,0.9340756863040001,100.87749063447751,0.737353440526987,0.12415746715217812,0.1708907039782923,0.1053787995090758,0.48495999848525595,0.8292033539209855,0.06943528698553969,0.6769660086159872,0.6791549052541777,0.5144677485394036 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 0.0043259366565079165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0331,0.45159318,1.0705237,79.1179,0.87584764,0.73728209,0.89482536,0.17102335,0.17073139,0.48485407,0.32294028,0.069513699,0.48552012,0.67917134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.32395 -1.58805 -6.90736] (Cartesian), [ 2.00221084e-07 -4.99997208e-01 -9.99997452e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.529078948758495,0.4218467829924646,0.9341269448475126,100.88207435013426,0.262718107339142,0.8758501916566668,0.8289768523740475,0.8948279123405756,0.5151461315209294,0.17073393963715766,0.930486501639517,0.32294282825280174,0.3208288638661201,0.4855226699476096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.19896246e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.529078948758495,0.4218467829924646,0.9341269448475126,100.88207435013426,0.262718107339142,0.8758501916566668,0.8289768523740475,0.8948279123405756,0.5151461315209294,0.17073393963715766,0.930486501639517,0.32294282825280174,0.3208288638661201,0.4855226699476096 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 0.004323973252641476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0406,0.45150981,1.0704485,79.1131,0.87585529,0.73721644,0.8950343,0.17116554,0.17066483,0.48475292,0.32284509,0.069602732,0.48550808,0.67919458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21097e+00 -7.93148e-06 -6.91015e+00] (Cartesian), [-9.99991896e-01 -2.49506409e-06 -9.99999404e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.536646180219139,0.42178817558481274,0.9341823732656186,100.88692685490535,0.7372245478599289,0.12414530651256062,0.1711736491178968,0.1049662970639762,0.48476102026107415,0.8293357689465584,0.06961083618674402,0.677155507032158,0.6792026821313066,0.5144925150372763 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.40224165e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.536646180219139,0.42178817558481274,0.9341823732656186,100.88692685490535,0.7372245478599289,0.12414530651256062,0.1711736491178968,0.1049662970639762,0.48476102026107415,0.8293357689465584,0.06961083618674402,0.677155507032158,0.6792026821313066,0.5144925150372763 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 0.004321974973595152 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0482,0.45142022,1.0703868,79.1079,0.87586524,0.73714964,0.89524792,0.17131073,0.17059654,0.48464974,0.32274803,0.069695767,0.48549592,0.67921769 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.21697e+00 -1.13329e-05 -6.91716e+00] (Cartesian), [-9.99992552e-01 -3.56195163e-06 -9.99992060e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.544338110693636,0.4217274751601755,0.9342424576812853,100.8920731425665,0.7371570908278033,0.12414270135474892,0.17131818143999333,0.10476001814402047,0.48465718729123997,0.8294114007034039,0.06970321484271924,0.6772599083769584,0.6792251414127126,0.5145120188980772 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.63794978e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.544338110693636,0.4217274751601755,0.9342424576812853,100.8920731425665,0.7371570908278033,0.12414270135474892,0.17131818143999333,0.10476001814402047,0.48465718729123997,0.8294114007034039,0.06970321484271924,0.6772599083769584,0.6792251414127126,0.5145120188980772 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 0.004319939836085721 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.056,0.45131803,1.0703231,79.1025,0.87587765,0.73708168,0.89546649,0.17145905,0.17052645,0.48454437,0.32264909,0.069793012,0.48548358,0.67924055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.32905 -1.59226 -6.92968] (Cartesian), [-1.68212885e-06 -5.00006546e-01 -9.99991593e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5521591156567816,0.42166462030771334,0.9343077331184476,100.8975430037094,0.26291663964675394,0.8758860584152677,0.8285392642721401,0.8954748984187453,0.5154539477980249,0.17053485360912757,0.9302053061316753,0.32265749221027074,0.3207577691771024,0.485491992096168 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.03080557e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5521591156567816,0.42166462030771334,0.9343077331184476,100.8975430037094,0.26291663964675394,0.8758860584152677,0.8285392642721401,0.8954748984187453,0.5154539477980249,0.17053485360912757,0.9302053061316753,0.32265749221027074,0.3207577691771024,0.485491992096168 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 0.004317866579513422 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.064,0.45120328,1.0702293,79.0967,0.87589283,0.73701228,0.89569021,0.17161065,0.17045449,0.48443685,0.32254798,0.069894948,0.48547106,0.67926351 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.22922 -1.59364 -6.93172] (Cartesian), [-0.99999699 -0.49999067 -0.99999904] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.560118693650337,0.4215991308111405,0.9343776225724673,100.90333729332266,0.2629907313827231,0.8758937859458398,0.8283923585531545,0.8956911665676499,0.5155661639328384,0.17045544884257646,0.930108061976288,0.32254894018706004,0.32073950419494035,0.4854720196096194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.81282032e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.560118693650337,0.4215991308111405,0.9343776225724673,100.90333729332266,0.2629907313827231,0.8758937859458398,0.8283923585531545,0.8956911665676499,0.5155661639328384,0.17045544884257646,0.930108061976288,0.32254894018706004,0.32073950419494035,0.4854720196096194 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 0.00431575264946871 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0721,0.45109656,1.0701489,79.0905,0.87591088,0.73694156,0.89591936,0.17176577,0.17038054,0.4843269,0.32244478,0.070001668,0.48545831,0.67928611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23547 -3.19019 -6.93913] (Cartesian), [-0.99999623 -0.99998431 -0.99999151] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.568218787769921,0.42153116266645846,0.9344534738827164,100.90951079871314,0.7369453391869967,0.12409761396811514,0.1717695415787468,0.10408913453090651,0.48433067403171237,0.8296279467343814,0.0700054423171268,0.6775637069274099,0.6792898821499271,0.5145501761202567 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 1.59019403e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.568218787769921,0.42153116266645846,0.9344534738827164,100.90951079871314,0.7369453391869967,0.12409761396811514,0.1717695415787468,0.10408913453090651,0.48433067403171237,0.8296279467343814,0.0700054423171268,0.6775637069274099,0.6792898821499271,0.5145501761202567 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 0.004313596013625177 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0805,0.4509851,1.0700516,79.0839,0.87593209,0.73686936,0.89615423,0.17192459,0.17030451,0.48421445,0.32233932,0.070113593,0.48544529,0.67930842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.19727e-05 -4.72653e-06 -9.51825e-06] (Cartesian), [-1.82168869e-06 -1.48019478e-06 -1.37060244e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.576467328552394,0.4214604189492987,0.9345354068365739,100.91608942191169,0.7368675400376969,0.12406653884472307,0.1719227636264571,0.10384439933041967,0.48421263015215255,0.8296941223069112,0.07011177103259203,0.6776593056836056,0.6793065971192622,0.514553338764292 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.35961388e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.576467328552394,0.4214604189492987,0.9345354068365739,100.91608942191169,0.7368675400376969,0.12406653884472307,0.1719227636264571,0.10384439933041967,0.48421263015215255,0.8296941223069112,0.07011177103259203,0.6776593056836056,0.6793065971192622,0.514553338764292 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 0.004311394256028448 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.089,0.45086754,1.0699534,79.0769,0.87595677,0.7367956,0.8963951,0.17208737,0.17022627,0.48409932,0.32223146,0.070231082,0.48543197,0.67933037 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18337e-05 -9.05166e-06 -4.69078e-07] (Cartesian), [-1.57233610e-06 -2.83203885e-06 -6.90263307e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5848711457510865,0.4213866950429288,0.934623979310662,100.92311213365004,0.7367940249125273,0.12404316068183707,0.17208580224841863,0.10360483041127022,0.48409775022979895,0.829773657876226,0.07022950947695161,0.6777684696010766,0.6793287956095437,0.5145679644267296 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.04288272e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5848711457510865,0.4213866950429288,0.934623979310662,100.92311213365004,0.7367940249125273,0.12404316068183707,0.17208580224841863,0.10360483041127022,0.48409775022979895,0.829773657876226,0.07022950947695161,0.6777684696010766,0.6793287956095437,0.5145679644267296 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 0.004309144911438081 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.0977,0.45073756,1.0698395,79.0694,0.87598529,0.73672016,0.89664229,0.17225437,0.17014572,0.48398134,0.32212106,0.070354553,0.48541825,0.67935185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.25475e+00 -2.63088e-06 -6.96243e+00] (Cartesian), [-9.99993516e-01 -8.22358299e-07 -9.99992820e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.593437475312547,0.421309777883672,0.9347198038797983,100.93062601869117,0.7367266440575717,0.12402188997364583,0.17226085677056435,0.10336488667081456,0.48398782433224596,0.8298614585892148,0.07036103717664455,0.6778861165285672,0.6793583347852008,0.514588934046281 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -6.87411252e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.593437475312547,0.421309777883672,0.9347198038797983,100.93062601869117,0.7367266440575717,0.12402188997364583,0.17226085677056435,0.10336488667081456,0.48398782433224596,0.8298614585892148,0.07036103717664455,0.6778861165285672,0.6793583347852008,0.514588934046281 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 0.004306845127790225 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1067,0.45060295,1.0697229,79.0613,0.87601814,0.73664294,0.8968961,0.17242587,0.17006273,0.48386027,0.32200795,0.070484473,0.48540404,0.67937274 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.55221e-06 -1.60116e+00 -3.37504e-06] (Cartesian), [-1.34208808e-06 -5.00009446e-01 -4.85229539e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.602174104553579,0.42122943539096974,0.9348236085529167,100.93868411521849,0.26335572103959626,0.8760176500384032,0.8275727898389373,0.8968956137754076,0.5161383911041737,0.17006224601960884,0.9295141844966535,0.322007467023389,0.32062591343374347,0.4854035543368225 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.37124066e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.602174104553579,0.42122943539096974,0.9348236085529167,100.93868411521849,0.26335572103959626,0.8760176500384032,0.8275727898389373,0.8968956137754076,0.5161383911041737,0.17006224601960884,0.9295141844966535,0.322007467023389,0.32062591343374347,0.4854035543368225 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 0.004304491479807029 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1159,0.45045602,1.0695906,79.0526,0.87605579,0.73656383,0.8971569,0.17260222,0.16997717,0.48373582,0.32189197,0.070621366,0.48538921,0.67939287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.64975e-06 -1.60271e+00 -4.87944e-06] (Cartesian), [-4.71456422e-07 -5.00006981e-01 -6.98877646e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.611089073491266,0.4211454124801514,0.9349364492524551,100.94736207314656,0.2634356970737921,0.8760550884027367,0.8273973131514154,0.8971561993316715,0.5162637076277661,0.16997646685007517,0.9293781622435031,0.32189127565613784,0.32060665395328436,0.4853885156798534 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 1.02630614e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.611089073491266,0.4211454124801514,0.9349364492524551,100.94736207314656,0.2634356970737921,0.8760550884027367,0.8273973131514154,0.8971561993316715,0.5162637076277661,0.16997646685007517,0.9293781622435031,0.32189127565613784,0.32060665395328436,0.4853885156798534 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 0.004302080658641832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1253,0.45029683,1.0694567,79.0433,0.87609906,0.73648273,0.89742507,0.17278377,0.16988894,0.48360762,0.32177286,0.070765806,0.48537348,0.67941212 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.34519 -1.60424 -6.99716] (Cartesian), [ 2.94672565e-08 -4.99991055e-01 -9.99994432e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.620192319943778,0.4210572733462385,0.9350592738601229,100.95674090075693,0.26351729978793514,0.8761046247508615,0.827216256353035,0.8974306341306417,0.5163924140055762,0.1698945073908842,0.9292342234875155,0.32177842433000015,0.32058791337103143,0.4853790486438041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 8.6537614e-18] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.620192319943778,0.4210572733462385,0.9350592738601229,100.95674090075693,0.26351729978793514,0.8761046247508615,0.827216256353035,0.8974306341306417,0.5163924140055762,0.1698945073908842,0.9292342234875155,0.32177842433000015,0.32058791337103143,0.4853790486438041 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 0.004299608676634625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1351,0.45012684,1.0692913,79.0331,0.87614901,0.73639953,0.8977008,0.172971,0.16979787,0.48347518,0.32165037,0.070918515,0.48535666,0.67943002 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23058e-06 -3.21169e+00 -1.90900e-05] (Cartesian), [-9.04903193e-07 -9.99981946e-01 -2.72593907e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.629490658198893,0.4209649277904618,0.9351940747515288,100.96694476872224,0.7363986243982223,0.12384826533336035,0.17297009563272026,0.10229647005497422,0.4834742721355909,0.8301994015392384,0.07091761030531596,0.6783469016949306,0.6794291170258902,0.5146406153314691 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -1.80587998e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.629490658198893,0.4209649277904618,0.9351940747515288,100.96694476872224,0.7363986243982223,0.12384826533336035,0.17297009563272026,0.10229647005497422,0.4834742721355909,0.8301994015392384,0.07091761030531596,0.6783469016949306,0.6794291170258902,0.5146406153314691 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 0.004297070995108741 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1451,0.44995871,1.0691243,79.0219,0.87620701,0.73631417,0.89798451,0.17316432,0.16970391,0.48333778,0.3215242,0.071080241,0.48533815,0.67944635 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.95082e-06 -1.60750e+00 -9.44345e-06] (Cartesian), [-4.93382677e-07 -4.99998802e-01 -1.34672993e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.638993901315428,0.4208679501023606,0.9353426770925244,100.97811657911517,0.26368533540307193,0.8762056604201915,0.826835182098723,0.8979831610066298,0.5166617290482973,0.16970256697892516,0.9289192661162928,0.3215228487641677,0.3205531525061298,0.485336808129905 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 0.0000000e+00 1.9673132e-17] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.638993901315428,0.4208679501023606,0.9353426770925244,100.97811657911517,0.26368533540307193,0.8762056604201915,0.826835182098723,0.8979831610066298,0.5166617290482973,0.16970256697892516,0.9289192661162928,0.3215228487641677,0.3205531525061298,0.485336808129905 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 0.004294462335322474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1554,0.4497722,1.0689409,79.0095,0.87627555,0.73622664,0.8982762,0.17336441,0.16960701,0.48319429,0.32139379,0.071252016,0.48531715,0.6794604 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29607 -1.60915 -7.01382] (Cartesian), [-0.99999803 -0.49999741 -0.99999318] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.648709712165507,0.42076595578640674,0.9355086934863067,100.99050694661669,0.263775329954115,0.8762823685792349,0.8266375568131532,0.8982830202476717,0.5168076798320371,0.16961382774625022,0.9287499497285667,0.32140060823104877,0.32054156196687034,0.4853239648040468 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.52224362e-20] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.648709712165507,0.42076595578640674,0.9355086934863067,100.99050694661669,0.263775329954115,0.8762823685792349,0.8266375568131532,0.8982830202476717,0.5168076798320371,0.16961382774625022,0.9287499497285667,0.32140060823104877,0.32054156196687034,0.4853239648040468 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 0.00429177624247397 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1662,0.44956881,1.0687115,78.9955,0.87635874,0.7361371,0.89857571,0.173572,0.1695073,0.48304274,0.32125845,0.071435112,0.48529201,0.67947117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.65857e+00 -6.58895e-06 1.36575e-02] (Cartesian), [-9.99992209e-01 -2.04519474e-06 -3.53641031e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.658642332616473,0.42065858549123963,0.9356978478441147,101.0045117905876,0.7361448911412203,0.12364090743754597,0.17357978908864347,0.10142393643024605,0.4830505353609036,0.8304923512932736,0.07144290329471037,0.6787411963360119,0.6794789616479133,0.5147076406066584 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 2.8747295e-18] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.658642332616473,0.42065858549123963,0.9356978478441147,101.0045117905876,0.7361448911412203,0.12364090743754597,0.17357978908864347,0.10142393643024605,0.4830505353609036,0.8304923512932736,0.07144290329471037,0.6787411963360119,0.6794789616479133,0.5147076406066584 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 0.00428900372732618 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1774,0.44934099,1.0684649,78.979,0.87646545,0.73604626,0.89888176,0.17378826,0.16940533,0.48287895,0.32111684,0.071631482,0.48525915,0.6794764 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.76048e-06 -1.61256e+00 -4.39437e-06] (Cartesian), [-8.61927223e-07 -5.00007262e-01 -6.25349589e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6687827899617265,0.4205456388574457,0.9359226716613203,101.0209768207581,0.2639528780825162,0.8764648200898635,0.8262108735988418,0.8988811313706471,0.5171201922404123,0.1694047031274586,0.9283676556475273,0.3211162143177382,0.3205227425142292,0.4852585277641803 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -2.03395077e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6687827899617265,0.4205456388574457,0.9359226716613203,101.0209768207581,0.2639528780825162,0.8764648200898635,0.8262108735988418,0.8988811313706471,0.5171201922404123,0.1694047031274586,0.9283676556475273,0.3211162143177382,0.3205227425142292,0.4852585277641803 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 0.004286126832069115 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.1893,0.44907015,1.068129,78.9573,0.87662643,0.73595738,0.89918807,0.17401572,0.16930398,0.48268828,0.3209647,0.07184576,0.48520551,0.67946898 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.36171 -1.61425 -7.05915] (Cartesian), [-1.61696227e-07 -5.00001854e-01 -9.99994319e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.679063440502052,0.42042731571316655,0.9362246457054049,101.04267605807395,0.2640424557680865,0.8766321088266893,0.8259841144161235,0.8991937520514308,0.5173115576822842,0.16930966480808252,0.9281540783183719,0.32097038037767334,0.3205308543475138,0.4852111961122527 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 -1.0894177e-17] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.679063440502052,0.42042731571316655,0.9362246457054049,101.04267605807395,0.2640424557680865,0.8766321088266893,0.8259841144161235,0.8991937520514308,0.5173115576822842,0.16930966480808252,0.9281540783183719,0.32097038037767334,0.3205308543475138,0.4852111961122527 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 0.004282475659792432 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.2069,0.44825098,1.0669636,78.8841,0.87742067,0.73592739,0.89943951,0.1744006,0.16927736,0.48216769,0.32071643,0.072116801,0.48496809,0.67928578 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.68945 -3.2305 0.0224166] (Cartesian), [-9.99993524e-01 -9.99998022e-01 -3.38292728e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.689532944906796,0.4201173744050566,0.9372311734112418,101.11588625671088,0.7359338654224765,0.12257899099098712,0.17440707917642184,0.10056014799308421,0.4821741652896121,0.830722304666154,0.07212327747976954,0.6792832303412772,0.6792922540342752,0.5150315687114009 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.76348598e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.689532944906796,0.4201173744050566,0.9372311734112418,101.11588625671088,0.7359338654224765,0.12257899099098712,0.17440707917642184,0.10056014799308421,0.4821741652896121,0.830722304666154,0.07212327747976954,0.6792832303412772,0.6792922540342752,0.5150315687114009 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 0.004265466119713735 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4056,0.43203792,1.030882,77.4728,0.89343591,0.73886515,0.89581821,0.17494714,0.16896602,0.47351318,0.31880787,0.077667711,0.47355683,0.67752125 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09771e-05 -3.19950e+00 -1.34463e-05] (Cartesian), [-1.80184448e-06 -9.99998300e-01 -1.88814762e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.634270691610307,0.41909771990066097,0.9700425610026522,102.52722763409238,0.7388633525790831,0.10656220474915967,0.17494533504410503,0.10417990277936995,0.4735113750427986,0.8310320938199098,0.0776659095479757,0.6811902412023463,0.6775194516194336,0.5264412846287105 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.84974672e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.634270691610307,0.41909771990066097,0.9700425610026522,102.52722763409238,0.7388633525790831,0.10656220474915967,0.17494533504410503,0.10417990277936995,0.4735113750427986,0.8310320938199098,0.0776659095479757,0.6811902412023463,0.6775194516194336,0.5264412846287105 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 0.0042620513202722915 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4185,0.43179888,1.030707,77.4586,0.89346725,0.73872808,0.8961653,0.17525756,0.16878407,0.47338672,0.31859158,0.077900905,0.47346597,0.67750036 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.64493 -3.20329 0.144561] (Cartesian), [-9.99998508e-01 -9.99985395e-01 -5.29197156e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.646308919892143,0.41893897025850496,0.9702020173196649,102.54136476065526,0.7387295675650969,0.10653222148127695,0.17525904925733737,0.10383417211841572,0.47338821426916255,0.8312153994401468,0.07790239710628732,0.6814078886444388,0.6775018517724827,0.5265334996091324 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -7.75209895e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.646308919892143,0.41893897025850496,0.9702020173196649,102.54136476065526,0.7387295675650969,0.10653222148127695,0.17525904925733737,0.10383417211841572,0.47338821426916255,0.8312153994401468,0.07790239710628732,0.6814078886444388,0.6775018517724827,0.5265334996091324 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 0.00425862718185202 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4308,0.43162244,1.03071,77.4477,0.89351493,0.7385755,0.89648211,0.1755728,0.16859865,0.4732575,0.31839738,0.078176268,0.47337282,0.67747831 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.47681 -1.60365 -7.28256] (Cartesian), [-6.14289611e-07 -4.99997749e-01 -9.99996106e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.658973117430781,0.4187655954870342,0.9702110681895464,102.55228731525156,0.261423881643577,0.8935188198386645,0.8244265890022899,0.8964860058525628,0.5267418831476687,0.16860254875873615,0.9218231178078584,0.3184012736049111,0.3225210783922534,0.4733767168787304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 8.30287387e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.658973117430781,0.4187655954870342,0.9702110681895464,102.55228731525156,0.261423881643577,0.8935188198386645,0.8244265890022899,0.8964860058525628,0.5267418831476687,0.16860254875873615,0.9218231178078584,0.3184012736049111,0.3225210783922534,0.4733767168787304 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 0.004255327710340793 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4417,0.43155462,1.031001,77.444,0.89358811,0.73840659,0.89673052,0.17588208,0.16841255,0.47312469,0.31825946,0.078515782,0.47327735,0.67745839 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.47944 -1.60575 -7.29314] (Cartesian), [-4.61653424e-08 -4.99999147e-01 -9.99993277e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.67237453674699,0.41858038372887735,0.9699386105462113,102.55595017000043,0.2615933630391025,0.8935948374882599,0.8241178725386873,0.8967372483935563,0.5268752656142854,0.16841927639588095,0.9214841720823301,0.31826617872742524,0.3225415657040389,0.4732840762262067 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 3.37200999e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.67237453674699,0.41858038372887735,0.9699386105462113,102.55595017000043,0.2615933630391025,0.8935948374882599,0.8241178725386873,0.8967372483935563,0.5268752656142854,0.16841927639588095,0.9214841720823301,0.31826617872742524,0.3225415657040389,0.4732840762262067 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 0.0042521178779465416 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4515,0.43157753,1.0315373,77.4462,0.89368115,0.73822192,0.89692248,0.17619152,0.16822577,0.47298903,0.31817319,0.078913916,0.47317913,0.67744166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.85969e-06 -1.87353e-06 -1.64066e-05] (Cartesian), [-1.91904007e-07 -5.82584778e-07 -2.25048515e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.686499260935742,0.4183819397477971,0.9694207696346523,102.55378044697773,0.7382217234928206,0.10631660389406838,0.17619132627844847,0.10307526950175272,0.47298883485145127,0.8317719752033259,0.07891372360374582,0.6818245595547872,0.6774414644753999,0.5268186163466178 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.02644096e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.686499260935742,0.4183819397477971,0.9694207696346523,102.55378044697773,0.7382217234928206,0.10631660389406838,0.17619132627844847,0.10307526950175272,0.47298883485145127,0.8317719752033259,0.07891372360374582,0.6818245595547872,0.6774414644753999,0.5268186163466178 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 0.004248929616106907 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4604,0.43166586,1.0322905,77.4526,0.89378844,0.73802057,0.89707575,0.17650865,0.16803763,0.47285165,0.31812636,0.079363314,0.47307765,0.67742723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.69992 -3.22039 0.144692] (Cartesian), [-9.99991380e-01 -9.99982401e-01 4.83661469e-08] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.701345665613669,0.4181667486859715,0.9687107638605973,102.54740841759555,0.7380291883029697,0.10621161221757003,0.17651727157266128,0.10292429969537409,0.4728602738506069,0.8319624146181022,0.07937193343421045,0.6818736882790775,0.6774358492827961,0.5269224014185723 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.45241302e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.701345665613669,0.4181667486859715,0.9687107638605973,102.54740841759555,0.7380291883029697,0.10621161221757003,0.17651727157266128,0.10292429969537409,0.4728602738506069,0.8319624146181022,0.07937193343421045,0.6818736882790775,0.6774358492827961,0.5269224014185723 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 0.004245712129944362 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4688,0.43182305,1.0332182,77.4617,0.89390566,0.73780164,0.8972033,0.17684107,0.16784753,0.47271306,0.31811102,0.079859969,0.47297246,0.67741425 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.23009 -1.61261 -7.17598] (Cartesian), [-0.99999341 -0.50001012 -0.99999915] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.716938996803217,0.41793186383744246,0.9678449195384404,102.53827472009205,0.2622049478974402,0.8939065136153936,0.8231655182514468,0.897204152822606,0.527293532717799,0.16784838712878658,0.9201466194325136,0.3181118750603589,0.32259233476801263,0.4729733138019898 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 9.80838045e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.716938996803217,0.41793186383744246,0.9678449195384404,102.53827472009205,0.2622049478974402,0.8939065136153936,0.8231655182514468,0.897204152822606,0.527293532717799,0.16784838712878658,0.9201466194325136,0.3181118750603589,0.32259233476801263,0.4729733138019898 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 0.004242422890706655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.4769,0.43199722,1.0342923,77.4726,0.89402991,0.73756348,0.89731421,0.17719581,0.16765496,0.47257365,0.31812207,0.080402975,0.47286311,0.67740173 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.24476 -1.615 -7.1852 ] (Cartesian), [-0.99999426 -0.49999867 -0.99999355] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.733332575866798,0.4176735638563579,0.9668454768715707,102.5274112619093,0.2624422594248592,0.894036355893862,0.8228099350490283,0.8973206558550091,0.5274320882491725,0.16766141381337096,0.9196027655558341,0.31812852154360094,0.32260401140740247,0.4728695548138162 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 0.0000000e+00 -1.2133463e-17] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 -1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.733332575866798,0.4176735638563579,0.9668454768715707,102.5274112619093,0.2624422594248592,0.894036355893862,0.8228099350490283,0.8973206558550091,0.5274320882491725,0.16766141381337096,0.9196027655558341,0.31812852154360094,0.32260401140740247,0.4728695548138162 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 0.004239022145640184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.485,0.43219773,1.0354843,77.4844,0.89415859,0.73730377,0.89741579,0.17758031,0.16745952,0.472434,0.31815646,0.08099368,0.47274892,0.67738862 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.79631e-06 -3.23500e+00 -1.55459e-05] (Cartesian), [-1.76068103e-07 -9.99998646e-01 -2.12269026e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.750604093929909,0.41738738558017185,0.9657261446957212,102.5156493442464,0.7373035942842092,0.10583928321075486,0.17758013865788835,0.10258208578258454,0.472433827073204,0.8325383605417587,0.08099350395595817,0.6818414153182288,0.6773884389947198,0.52724895707088 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.12086035e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.750604093929909,0.41738738558017185,0.9657261446957212,102.5156493442464,0.7373035942842092,0.10583928321075486,0.17758013865788835,0.10258208578258454,0.472433827073204,0.8325383605417587,0.08099350395595817,0.6818414153182288,0.6773884389947198,0.52724895707088 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 0.004235467194475681 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.493,0.43241692,1.036821,77.4961,0.8942891,0.73701937,0.89751515,0.1780035,0.16726089,0.47229473,0.31821197,0.081634838,0.47262905,0.67737382 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.49089 -3.24009 -7.34316] (Cartesian), [-6.48326844e-07 -9.99984193e-01 -9.99992540e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.768856550826699,0.41706796840353433,0.9644967837129187,102.50388034785705,0.7370187194744644,0.10571835821703868,0.17800284988230763,0.1024923073307642,0.472294080099698,0.8327465664291025,0.08163418919431664,0.6817954921895235,0.6773731745710707,0.527378410905595 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.60895356e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.768856550826699,0.41706796840353433,0.9644967837129187,102.50388034785705,0.7370187194744644,0.10571835821703868,0.17800284988230763,0.1024923073307642,0.472294080099698,0.8327465664291025,0.08163418919431664,0.6817954921895235,0.6773731745710707,0.527378410905595 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 0.0042317002278758785 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5014,0.43263924,1.0382329,77.5066,0.89441755,0.73670603,0.89762235,0.17847685,0.1670588,0.47215687,0.31828577,0.082329526,0.47250203,0.67735652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.29396 -3.2454 -7.21362] (Cartesian), [-0.99999669 -0.99999553 -0.99999974] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.788217463080003,0.4167082565368671,0.9631722977480246,102.49336521345558,0.736709338125938,0.10558271544690845,0.17848015787952942,0.10237790875296371,0.47216018037819873,0.8329414669762207,0.08233283759094734,0.6817144963302595,0.6773598271330847,0.5274982295918846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.48714816e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.788217463080003,0.4167082565368671,0.9631722977480246,102.49336521345558,0.736709338125938,0.10558271544690845,0.17848015787952942,0.10237790875296371,0.47216018037819873,0.8329414669762207,0.08233283759094734,0.6817144963302595,0.6773598271330847,0.5274982295918846 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 0.004227625868587892 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.5108,0.43280343,1.0396229,77.5108,0.8945263,0.73637328,0.89776449,0.17901339,0.16685517,0.4720164,0.31837462,0.083032686,0.47234902,0.67737144 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.80719e+00 -7.61064e-06 1.36595e-01] (Cartesian), [-9.99995057e-01 -2.34125304e-06 -1.21674611e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.808425418992879,0.4163028248415849,0.9618776869946726,102.48921118963911,0.7363782240660779,0.10547248326192205,0.17901833576416148,0.10223429436722142,0.4720213399312385,0.8331436107734334,0.08303762901457223,0.6816241624054777,0.6773763879748875,0.5276497669678695 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.34102233e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.808425418992879,0.4163028248415849,0.9618776869946726,102.48921118963911,0.7363782240660779,0.10547248326192205,0.17901833576416148,0.10223429436722142,0.4720213399312385,0.8331436107734334,0.08303762901457223,0.6816241624054777,0.6773763879748875,0.5276497669678695 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 0.00420788705171395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6218,0.4265659,1.0266341,77.1093,0.89388751,0.7360433,0.90195595,0.18068989,0.1660708,0.47193407,0.31479993,0.082150909,0.47224383,0.67674767 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.53344 -3.2512 -7.46593] (Cartesian), [-1.07267454e-06 -9.99996421e-01 -9.99992818e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.824772575301058,0.41550238096155107,0.9740650940862643,102.8907231438861,0.7360422278291505,0.10611967479449791,0.18068882154830623,0.09805123324334941,0.47193299651986376,0.8339363823721575,0.08214983615602889,0.6852072524594384,0.676746596646093,0.5277633544188538 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 2.24108058e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.824772575301058,0.41550238096155107,0.9740650940862643,102.8907231438861,0.7360422278291505,0.10611967479449791,0.18068882154830623,0.09805123324334941,0.47193299651986376,0.8339363823721575,0.08214983615602889,0.6852072524594384,0.676746596646093,0.5277633544188538 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 0.004201295999692884 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6471,0.42571694,1.0259837,77.0541,0.89388115,0.73576007,0.90262573,0.18148046,0.16573411,0.47176112,0.31442879,0.082608551,0.47196662,0.67679852 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30212 -3.2555 -7.30994] (Cartesian), [-0.99999901 -0.99999808 -0.99999491] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.845799177814636,0.41493621791872387,0.9746781733956946,102.9458573655777,0.7357610584578933,0.10612393838113698,0.18148144923298637,0.09737936083577647,0.47176210893355774,0.8342709783701396,0.08260953789228997,0.6855763035614282,0.6767995082608618,0.5280384711625867 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -9.46265256e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.845799177814636,0.41493621791872387,0.9746781733956946,102.9458573655777,0.7357610584578933,0.10612393838113698,0.18148144923298637,0.09737936083577647,0.47176210893355774,0.8342709783701396,0.08260953789228997,0.6855763035614282,0.6767995082608618,0.5280384711625867 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 0.004194728697029618 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6731,0.42470449,1.0251398,77.0001,0.89376367,0.73551773,0.90334161,0.18231917,0.16544969,0.47161221,0.31413958,0.082908038,0.47140963,0.676992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.31413e+00 -8.14908e-06 -7.32990e+00] (Cartesian), [-9.99994107e-01 -2.50066327e-06 -9.99991705e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.86603068849234,0.4142835891384886,0.9754792447693954,102.99991566983378,0.735523626490632,0.10624462068028828,0.18232505813584732,0.09666668146521795,0.47161809961008094,0.8345586047354661,0.08291393049139861,0.6858687146664204,0.6769978897568121,0.52859867023197 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -4.58627634e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.86603068849234,0.4142835891384886,0.9754792447693954,102.99991566983378,0.735523626490632,0.10624462068028828,0.18232505813584732,0.09666668146521795,0.47161809961008094,0.8345586047354661,0.08291393049139861,0.6858687146664204,0.6769978897568121,0.52859867023197 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 0.004188406901521213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.6991,0.42359497,1.0242496,76.9378,0.89356954,0.73529125,0.90401636,0.18330835,0.16523502,0.47147665,0.31391037,0.083075555,0.47065256,0.67717884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.88349 -3.26129 0.19061] (Cartesian), [-9.99997357e-01 -9.99987384e-01 4.33510640e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.88581407477986,0.4135693681455508,0.9763219463630326,103.06217523508622,0.7352938909089501,0.10643088994891237,0.1833109898158085,0.09598407431893863,0.4714792982533842,0.8347654101323667,0.0830781980547044,0.6860900630662119,0.6771814785808581,0.5293478768187398 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.17475134e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.88581407477986,0.4135693681455508,0.9763219463630326,103.06217523508622,0.7352938909089501,0.10643088994891237,0.1833109898158085,0.09598407431893863,0.4714792982533842,0.8347654101323667,0.0830781980547044,0.6860900630662119,0.6771814785808581,0.5293478768187398 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 0.004182338959093531 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.7249,0.42246502,1.0233789,76.8588,0.89333214,0.73507252,0.90460164,0.1845068,0.165085,0.47132981,0.3137129,0.083114513,0.46977045,0.67728641 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.33507e+00 -8.35301e-06 -7.36677e+00] (Cartesian), [-9.99996842e-01 -2.55955123e-06 -9.99995497e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.905514173915263,0.4128089013762979,0.9771568741234156,103.14120898853763,0.7350756824839382,0.1066723588858669,0.18450995507592616,0.09540286192914671,0.47133297135068153,0.8349195036838564,0.08311767062707753,0.686291601708034,0.6772895688562919,0.5302340551502347 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 1.30830924e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.905514173915263,0.4128089013762979,0.9771568741234156,103.14120898853763,0.7350756824839382,0.1066723588858669,0.18450995507592616,0.09540286192914671,0.47133297135068153,0.8349195036838564,0.08311767062707753,0.686291601708034,0.6772895688562919,0.5302340551502347 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 0.004176324413172116 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.7511,0.42126924,1.0225129,76.7651,0.8930614,0.73485793,0.90511739,0.18590199,0.16498117,0.47116354,0.31352399,0.08304402,0.46876826,0.67732357 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.34421 -1.63265 -7.38352] (Cartesian), [-0.99999544 -0.50000272 -0.99999385] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.925621058064177,0.4119907095303736,0.9779842890242295,103.23487401620699,0.2651466281945951,0.8930675443263865,0.8141025668259909,0.9051235398084698,0.5288410201044482,0.1649873178486858,0.9169605400485512,0.3135301406068387,0.3226809864242808,0.4687744102228779 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 0.00000000e+00 1.94503832e-17] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.925621058064177,0.4119907095303736,0.9779842890242295,103.23487401620699,0.2651466281945951,0.8930675443263865,0.8141025668259909,0.9051235398084698,0.5288410201044482,0.1649873178486858,0.9169605400485512,0.3135301406068387,0.3226809864242808,0.4687744102228779 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 0.0041701622277414965 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.7783,0.41998894,1.0216371,76.6587,0.89276436,0.73464738,0.90558227,0.18748598,0.16490592,0.47096922,0.31331732,0.082872351,0.46763855,0.67730184 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07204e-05 -1.63339e+00 -5.16885e-06] (Cartesian), [-1.49387731e-06 -4.99991555e-01 -7.20819332e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.94657372347803,0.41109983856205207,0.9788232405321696,103.34133188257387,0.26535112592715526,0.8927636426157819,0.8125125263767963,0.9055815482169556,0.5290292826713654,0.16490519630884348,0.9171261550620491,0.31331659620037255,0.32269667032084115,0.46763782474682714 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -3.05249478e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.94657372347803,0.41109983856205207,0.9788232405321696,103.34133188257387,0.26535112592715526,0.8927636426157819,0.8125125263767963,0.9055815482169556,0.5290292826713654,0.16490519630884348,0.9171261550620491,0.31331659620037255,0.32269667032084115,0.46763782474682714 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 0.004163671160460808 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.8071,0.41861895,1.0207119,76.5393,0.89244947,0.73444437,0.90600622,0.18926304,0.16484339,0.47073393,0.31305814,0.082592799,0.46636442,0.67722176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.44286e-06 -1.63411e+00 -1.61294e-05] (Cartesian), [-1.61996567e-06 -5.00008664e-01 -2.15841577e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.9687742214591495,0.41012121514571365,0.9797065586583181,103.46073489672729,0.2655540083210748,0.892447311919526,0.8107353369796266,0.9060040644702783,0.5292644501807566,0.16484122961842695,0.9174055815341555,0.3130559821530876,0.322776623468628,0.4663622613498317 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 2.52462847e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.9687742214591495,0.41012121514571365,0.9797065586583181,103.46073489672729,0.2655540083210748,0.892447311919526,0.8107353369796266,0.9060040644702783,0.5292644501807566,0.16484122961842695,0.9174055815341555,0.3130559821530876,0.322776623468628,0.4663622613498317 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 0.004156653952078126 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.8383,0.41709299,1.0196981,76.405,0.89212664,0.73425494,0.90639367,0.19125094,0.16477642,0.47044066,0.31269762,0.082185705,0.4649159,0.67707449 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.61805 -1.63465 -7.66947] (Cartesian), [-9.18815519e-07 -5.00002067e-01 -9.99999526e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.992672479911155,0.4090354624598084,0.9806857041644922,103.59495633374296,0.2657441418417039,0.8921271193494327,0.8087481446814593,0.9063941412856937,0.5295584184641502,0.16477689529976214,0.9178133761305722,0.31269809769061285,0.32292459186664724,0.4649163695619052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -5.00422944e-18] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.992672479911155,0.4090354624598084,0.9806857041644922,103.59495633374296,0.2657441418417039,0.8921271193494327,0.8087481446814593,0.9063941412856937,0.5295584184641502,0.16477689529976214,0.9178133761305722,0.31269809769061285,0.32292459186664724,0.4649163695619052 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 0.0041488529730442925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.8734,0.41534788,1.0184672,76.2513,0.89181515,0.73409134,0.90674109,0.19348255,0.16467833,0.47006232,0.31214576,0.0816081,0.46323316,0.67683633 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.01497 -3.27019 0.247262] (Cartesian), [-9.99993535e-01 -9.99989059e-01 2.37726621e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.01883450832633,0.4078180906064812,0.9818611394789244,103.74869869574248,0.734097802514533,0.1081850912138258,0.1934890117859267,0.09325914617424735,0.47006878388907714,0.8353219108609393,0.08161456442530968,0.6878544779661333,0.6768427938324093,0.5367670761147494 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 4.29266355e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.01883450832633,0.4078180906064812,0.9818611394789244,103.74869869574248,0.734097802514533,0.1081850912138258,0.1934890117859267,0.09325914617424735,0.47006878388907714,0.8353219108609393,0.08161456442530968,0.6878544779661333,0.6768427938324093,0.5367670761147494 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 0.004139827019017051 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.9152,0.41325551,1.0167905,76.067,0.89156743,0.73398202,0.90702471,0.19601792,0.16448805,0.46954649,0.31118695,0.08076174,0.46117881,0.67645358 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.04381 -3.27099 0.262736] (Cartesian), [-1.00000005e+00 -9.99985998e-01 -3.61778932e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.048100005370992,0.40643577978842615,0.9834827428499628,103.9329557707079,0.733981971342275,0.10843220908080298,0.1960178644448427,0.09297492330057566,0.46954643588732226,0.8355115865636189,0.08076168702078945,0.6888126833399659,0.676453528670427,0.5388208255874689 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 0.00000000e+00 -2.91036981e-17] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.048100005370992,0.40643577978842615,0.9834827428499628,103.9329557707079,0.733981971342275,0.10843220908080298,0.1960178644448427,0.09297492330057566,0.46954643588732226,0.8355115865636189,0.08076168702078945,0.6888126833399659,0.676453528670427,0.5388208255874689 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 0.004128184439519259 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=7.9742,0.41032329,1.0135437,75.8171,0.89165013,0.73403362,0.9070778,0.19902544,0.16395029,0.46871731,0.30890171,0.079303492,0.45826774,0.67576569 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.07477e-06 -3.27199e+00 -1.28067e-05] (Cartesian), [-1.10223554e-06 -9.99987443e-01 -1.68316799e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.082183532864386,0.4048449375016042,0.9866353890391009,104.18293092608042,0.734032521370513,0.10834818974862048,0.19902433672606268,0.09292051420650171,0.46871620403451586,0.8360480252580804,0.07930238982736437,0.6910966082404801,0.6757645881819008,0.5417305731454252 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 3.46032724e-18] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.082183532864386,0.4048449375016042,0.9866353890391009,104.18293092608042,0.734032521370513,0.10834818974862048,0.19902433672606268,0.09292051420650171,0.46871620403451586,0.8360480252580804,0.07930238982736437,0.6910966082404801,0.6757645881819008,0.5417305731454252 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 0.004101052393338856 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.0444,0.40930337,1.0115733,75.732,0.89232215,0.73331078,0.90847991,0.20216066,0.16122914,0.46778003,0.30861024,0.077104007,0.4567773,0.67906106 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.63305e-06 -3.27963e-06 -1.10667e-05] (Cartesian), [-4.98762956e-07 -9.96064823e-07 -1.42614842e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.137494668548067,0.40461924034602237,0.9885562688156949,104.26802023386145,0.7333102828463733,0.10767642173034386,0.20216015960280642,0.09151866404203401,0.4677795341982145,0.8387694327908519,0.07710350849035486,0.6913883343448941,0.6790605632582785,0.5432212745103508 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 0.00000000e+00 -5.52783754e-17] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB4_mP10_11_e_4e that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --params=8.137494668548067,0.40461924034602237,0.9885562688156949,104.26802023386145,0.7333102828463733,0.10767642173034386,0.20216015960280642,0.09151866404203401,0.4677795341982145,0.8387694327908519,0.07710350849035486,0.6913883343448941,0.6790605632582785,0.5432212745103508 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB4_mP10_11_e_4e --parameter_symbols_only