INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.590667252002346,0.3880798858677646,0.4185237785090648,83.8347484231537,0.5883072725579586,0.38641709959993764,0.8244954646985323,0.07680794817406023,0.9043526363541814,0.08858826006025514,0.4204800668214719,0.28141931478834636,0.1184216862757841,0.2828976734611188 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 0.0003877436482918224 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=A2B5_mC28_15_f_e2f --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.590667252002346,0.3880798858677646,0.4185237785090648,83.8347484231537,0.5883072725579586,0.38641709959993764,0.8244954646985323,0.07680794817406023,0.9043526363541814,0.08858826006025514,0.4204800668214719,0.28141931478834636,0.1184216862757841,0.2828976734611188 --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 0.003968069672732863 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.581,0.38818938,0.4184228,83.8531,0.41172012,0.61360173,0.82452611,0.92326413,0.59555409,0.5885965,0.57952351,0.71862666,0.11879653,0.71756193 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53153e-05 -1.07869e-06 -1.20346e-05] (Cartesian), [-8.27487765e-07 -1.23669985e-06 -2.13052497e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.580968329921475,0.38819278525096734,0.4184215964165227,83.85307294432886,0.5882796714001843,0.38639723784406277,0.8245259081194934,0.07673373950152262,0.9044448729582446,0.08859629424334817,0.4204743635569057,0.2813723116279885,0.11879632895766876,0.2824359354694612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.37116801e-16 1.36214931e-19] [0.00000000e+00 1.00000000e+00 2.99833337e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.580968329921475,0.38819278525096734,0.4184215964165227,83.85307294432886,0.5882796714001843,0.38639723784406277,0.8245259081194934,0.07673373950152262,0.9044448729582446,0.08859629424334817,0.4204743635569057,0.2813723116279885,0.11879632895766876,0.2824359354694612 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 0.003968048523932234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5798,0.38820896,0.41840822,83.8552,0.4117232,0.61360417,0.82452989,0.9232722,0.59554311,0.58859763,0.57952344,0.71863239,0.11884129,0.7176164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.04651e-01 1.35449e-06 -2.82456e+00] (Cartesian), [-7.93147369e-07 -2.79280925e-07 -4.99997352e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.579788812999965,0.3882062509805659,0.4184094906373617,83.85522787716641,0.41172345629838514,0.6136036340435675,0.824530148174623,0.9232748518436231,0.09554257792736331,0.0885978917512145,0.5795260891427785,0.7186318526480715,0.11884154305470791,0.7176190459594647 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.58143030e-08 -9.99999591e-01 2.17037886e-08] [-9.99999703e-01 -7.58143028e-08 9.90060101e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.579788812999965,0.3882062509805659,0.4184094906373617,83.85522787716641,0.41172345629838514,0.6136036340435675,0.824530148174623,0.9232748518436231,0.09554257792736331,0.0885978917512145,0.5795260891427785,0.7186318526480715,0.11884154305470791,0.7176190459594647 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 0.003968025224826862 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5785,0.38822403,0.41839673,83.8576,0.41172672,0.61360692,0.82453405,0.9232812,0.59553082,0.58859888,0.57952333,0.71863882,0.11889121,0.71767723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78067e-05 1.56632e-06 -1.19144e-05] (Cartesian), [-1.51387659e-06 -9.19611357e-07 -2.10996172e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.578465241511363,0.3882214059634355,0.4183960602964917,83.8576258246996,0.5882735747000619,0.3863918645991693,0.8245343437591501,0.07671669141802395,0.9044679585887514,0.08859917357317572,0.4204745572537296,0.2813599620939913,0.11889150243823114,0.28232066300499103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.28368733e-17 -3.44795936e-18] [ 0.00000000e+00 1.00000000e+00 -3.02675811e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.578465241511363,0.3882214059634355,0.4183960602964917,83.8576258246996,0.5882735747000619,0.3863918645991693,0.8245343437591501,0.07671669141802395,0.9044679585887514,0.08859917357317572,0.4204745572537296,0.2813599620939913,0.11889150243823114,0.28232066300499103 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 0.0039679995376883945 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.577,0.38823746,0.41838403,83.8603,0.41173057,0.61361,0.82453872,0.92329114,0.59551713,0.58860032,0.57952313,0.71864602,0.11894684,0.71774498 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.67197e-06 -1.20374e-07 -2.15311e-05] (Cartesian), [-5.18551676e-07 -5.64224837e-07 -3.81273127e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.57698182829067,0.38823830693620925,0.4183811393393773,83.86028791793743,0.5882694069049703,0.3863894634984337,0.8245386994888376,0.07670504659712107,0.904482331349421,0.088600295674562,0.42047305535603496,0.28135343659368584,0.118946815866327,0.28225120772516843 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 6.49048716e-07 1.00000048e+00 5.06612825e-08] [ 9.99999525e-01 -6.49048716e-07 -5.02942745e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.57698182829067,0.38823830693620925,0.4183811393393773,83.86028791793743,0.5882694069049703,0.3863894634984337,0.8245386994888376,0.07670504659712107,0.904482331349421,0.088600295674562,0.42047305535603496,0.28135343659368584,0.118946815866327,0.28225120772516843 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 0.003967971228215658 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5753,0.38825661,0.41836276,83.8632,0.4117348,0.61361344,0.82454393,0.92330215,0.59550185,0.58860199,0.57952285,0.71865408,0.11900879,0.71782045 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38796e+01 4.80693e-07 -2.81968e+00] (Cartesian), [-0.99999661 -0.99999643 -0.49999507] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.575319451264212,0.3882571667512852,0.4183645816137493,83.86324149237707,0.4117348890421876,0.38639003342032097,0.17545616007352832,0.07670278356847415,0.9045016218997981,0.9113981029684521,0.4204820868011514,0.2813493971607526,0.8809913014014821,0.28218448767274396 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.56226643e-16 -4.05370331e-17] [ 0.00000000e+00 -1.00000000e+00 -1.97203514e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.575319451264212,0.3882571667512852,0.4183645816137493,83.86324149237707,0.4117348890421876,0.38639003342032097,0.17545616007352832,0.07670278356847415,0.9045016218997981,0.9113981029684521,0.4204820868011514,0.2813493971607526,0.8809913014014821,0.28218448767274396 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 0.003967940298462144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5735,0.38827863,0.41834457,83.8665,0.41173949,0.61361731,0.82454975,0.92331429,0.59548484,0.5886039,0.5795224,0.71866309,0.11907771,0.71790443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.04223e-01 7.27383e-07 -2.82285e+00] (Cartesian), [-1.73362115e-06 -1.45758900e-06 -4.99998493e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.573456828868432,0.38827820530869883,0.4183462254099319,83.86651066022473,0.4117396268191442,0.613615714538873,0.8245498873670714,0.9233157953330275,0.0954832448973788,0.08860403804481609,0.5795239089399689,0.7186614976507546,0.11907784553964601,0.7179059395782805 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.71223811e-17 1.62763463e-17] [0.00000000e+00 1.00000000e+00 6.48227217e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.573456828868432,0.38827820530869883,0.4183462254099319,83.86651066022473,0.4117396268191442,0.613615714538873,0.8245498873670714,0.9233157953330275,0.0954832448973788,0.08860403804481609,0.5795239089399689,0.7186614976507546,0.11907784553964601,0.7179059395782805 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 0.003967906069941593 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5714,0.38830187,0.41832825,83.8701,0.41174458,0.61362163,0.82455628,0.92332768,0.59546591,0.58860612,0.57952183,0.71867318,0.11915432,0.71799775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56102e-05 4.38210e-07 -2.17147e-05] (Cartesian), [-1.06097077e-06 -8.94660382e-07 -3.84777697e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.571370669526862,0.38830161915579997,0.41832592337855556,83.87012469642099,0.5882554997806653,0.3863773927838503,0.8245563589941466,0.07666846857002585,0.9045331074803307,0.0886062062802257,0.4204743238780231,0.28132584629785007,0.11915440131240922,0.28199840225034967 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.34798776e-17 1.63752307e-17] [ 0.00000000e+00 1.00000000e+00 5.35070898e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.571370669526862,0.38830161915579997,0.41832592337855556,83.87012469642099,0.5882554997806653,0.3863773927838503,0.8245563589941466,0.07666846857002585,0.9045331074803307,0.0886062062802257,0.4204743238780231,0.28132584629785007,0.11915440131240922,0.28199840225034967 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 0.0039678684740536 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.569,0.38832633,0.41830643,83.8741,0.41175012,0.61362643,0.82456353,0.92334239,0.59544489,0.58860868,0.57952103,0.71868443,0.11923929,0.71810126 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35690e+01 -1.06181e-06 5.02593e-03] (Cartesian), [-9.99997138e-01 -9.99997541e-01 -3.47592745e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.569034929452139,0.3883276380783605,0.41830353065686643,83.87410963052281,0.5882496814303164,0.38637623100210305,0.8245633245377499,0.07665413679631738,0.9045577747081002,0.08860847530961187,0.42047549481946334,0.28131822731428735,0.11923908983050442,0.2818952621617701 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.57945753e-17 5.62039649e-18] [ 0.00000000e+00 1.00000000e+00 -2.93299279e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.569034929452139,0.3883276380783605,0.41830353065686643,83.87410963052281,0.5882496814303164,0.38637623100210305,0.8245633245377499,0.07665413679631738,0.9045577747081002,0.08860847530961187,0.42047549481946334,0.28131822731428735,0.11923908983050442,0.2818952621617701 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 0.00396782759820567 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5664,0.38835653,0.41827603,83.8785,0.41175618,0.61363184,0.82457165,0.92335856,0.59542152,0.58861168,0.57951997,0.71869702,0.11933361,0.71821618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38701e+01 3.11739e-07 -2.81531e+00] (Cartesian), [-0.99999731 -0.99999719 -0.49999095] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.566419376551167,0.388356642792348,0.41827877459904816,83.8785064015282,0.41175623698287656,0.38637091419746183,0.17542841076350602,0.07665048602488378,0.9045812373258018,0.9113883760795283,0.4204890770640497,0.2813057285113818,0.8806664454593163,0.28179286313775886 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.89002883e-07 1.00000014e+00 1.48369353e-08] [ 9.99999865e-01 -1.89002883e-07 -1.44648939e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.566419376551167,0.388356642792348,0.41827877459904816,83.8785064015282,0.41175623698287656,0.38637091419746183,0.17542841076350602,0.07665048602488378,0.9045812373258018,0.9113883760795283,0.4204890770640497,0.2813057285113818,0.8806664454593163,0.28179286313775886 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 0.003967783062934479 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5635,0.38838795,0.41825488,83.8833,0.41176271,0.61363786,0.82458066,0.92337622,0.59539561,0.58861518,0.57951855,0.71871107,0.11943793,0.71834329 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.49532e-06 -2.33830e-07 -2.44849e-05] (Cartesian), [-1.66467028e-07 -2.55242296e-07 -4.34123597e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.563492389739938,0.388388806066648,0.4182516009175767,83.88333113762988,0.5882372442397077,0.3863619331600139,0.8245806201694909,0.07661943603839161,0.904604174405186,0.08861513691094429,0.42047711143000344,0.2812887145274401,0.11943788264582209,0.2816523719655579 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.28845858e-17 -2.92782058e-17] [ 0.00000000e+00 1.00000000e+00 1.32345465e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.563492389739938,0.388388806066648,0.4182516009175767,83.88333113762988,0.5882372442397077,0.3863619331600139,0.8245806201694909,0.07661943603839161,0.904604174405186,0.08861513691094429,0.42047711143000344,0.2812887145274401,0.11943788264582209,0.2816523719655579 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 0.003967735044523357 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5602,0.38842347,0.41822392,83.8886,0.41176967,0.61364456,0.82459071,0.92339544,0.59536694,0.58861928,0.57951668,0.71872674,0.11955316,0.71848368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35602e+01 -6.27978e-07 6.88360e-03] (Cartesian), [-9.99998546e-01 -9.99998784e-01 -3.21037552e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.560217913430876,0.3884244348704961,0.418221822473387,83.88862273281262,0.5882302105729444,0.38635677832926985,0.8245905930927406,0.07660134478302294,0.904634393033112,0.08861916204165356,0.4204801127467499,0.2812745921048605,0.11955304021992418,0.281513110081673 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.70529023e-07 -9.99999425e-01 4.21125135e-08] [-9.99999971e-01 -3.70529023e-07 -1.52269931e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.560217913430876,0.3884244348704961,0.418221822473387,83.88862273281262,0.5882302105729444,0.38635677832926985,0.8245905930927406,0.07660134478302294,0.904634393033112,0.08861916204165356,0.4204801127467499,0.2812745921048605,0.11955304021992418,0.281513110081673 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 0.003967681409833475 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5566,0.38846023,0.41818745,83.8944,0.41177714,0.61365202,0.82460186,0.92341639,0.59533526,0.58862413,0.57951427,0.7187442,0.11968031,0.7186386 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.03100e-01 -1.05118e-06 -2.81834e+00] (Cartesian), [-1.30604823e-06 -1.70526337e-06 -4.99997663e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.55655617209797,0.3884639296046943,0.418189208890172,83.89436979496517,0.4117769399206357,0.6136505150123834,0.8246016629418987,0.9234187215734773,0.09533375763889573,0.08862393476026599,0.5795166093075093,0.7187426977063833,0.11968010682699491,0.7186409328932639 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.37519832e-07 -9.99999864e-01 2.55185941e-08] [-1.00000051e+00 -4.37519832e-07 -4.21172586e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.55655617209797,0.3884639296046943,0.418189208890172,83.89436979496517,0.4117769399206357,0.6136505150123834,0.8246016629418987,0.9234187215734773,0.09533375763889573,0.08862393476026599,0.5795166093075093,0.7187426977063833,0.11968010682699491,0.7186409328932639 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 0.003967625742179783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5525,0.38850397,0.41815163,83.9007,0.41178488,0.61366031,0.82461426,0.92343894,0.59530033,0.58862988,0.57951109,0.71876364,0.11982006,0.71880889 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.02837e-01 -1.03917e-06 -2.81726e+00] (Cartesian), [-1.07238419e-06 -1.46711317e-06 -4.99996661e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.55246282494734,0.38850745939883474,0.41815378926607705,83.90066520529983,0.411784683755101,0.6136590363957992,0.8246140654185858,0.9234422746529831,0.09529905835301045,0.0886296845937222,0.5795144275303228,0.7187623698377275,0.11981986285085175,0.7188122273728887 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.34902999e-16 1.69327853e-18] [ 0.00000000e+00 1.00000000e+00 -1.09179312e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.55246282494734,0.38850745939883474,0.41815378926607705,83.90066520529983,0.411784683755101,0.6136590363957992,0.8246140654185858,0.9234422746529831,0.09529905835301045,0.0886296845937222,0.5795144275303228,0.7187623698377275,0.11981986285085175,0.7188122273728887 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 0.003967565625170181 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5479,0.38855468,0.41811646,83.9075,0.41179295,0.61366951,0.82462801,0.92346321,0.59526187,0.58863672,0.579507,0.71878526,0.1199735,0.71899584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.28682e-06 -2.35217e-07 -8.07014e-06] (Cartesian), [-2.81530167e-07 -3.70896520e-07 -1.43340395e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.547889245634073,0.3885554745136417,0.41811535472205497,83.90747951804788,0.5882070100893728,0.3863301675543249,0.8246279633130811,0.07653535961350832,0.9047378005914253,0.08863667546307628,0.4204915624144401,0.281214414289922,0.1199734580495982,0.28100272396659665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.44922297e-16 2.02310562e-17] [ 0.00000000e+00 1.00000000e+00 -4.69243438e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.547889245634073,0.3885554745136417,0.41811535472205497,83.90747951804788,0.5882070100893728,0.3863301675543249,0.8246279633130811,0.07653535961350832,0.9047378005914253,0.08863667546307628,0.4204915624144401,0.281214414289922,0.1199734580495982,0.28100272396659665 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 0.003967503004577959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5428,0.38860502,0.41807455,83.9148,0.41180147,0.61367979,0.82464303,0.92348919,0.59521961,0.58864495,0.57950168,0.71880931,0.1201413,0.71920047 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.05480e-05 -1.21302e-06 -8.93204e-06] (Cartesian), [-4.77503242e-07 -9.38478863e-07 -1.58793034e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.542780009800634,0.3886083920276166,0.4180739297580016,83.91482642913428,0.588198298251293,0.38631950279992,0.8246428012854508,0.07650921738038541,0.9047796824689651,0.08864472229475157,0.4204967363389751,0.2811899784445737,0.12014107266601387,0.28079794075707154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.41176031e-07 -1.00000060e+00 -3.72651962e-08] [-1.00000024e+00 2.41176031e-07 -1.20291168e-10] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.542780009800634,0.3886083920276166,0.4180739297580016,83.91482642913428,0.588198298251293,0.38631950279992,0.8246428012854508,0.07650921738038541,0.9047796824689651,0.08864472229475157,0.4204967363389751,0.2811899784445737,0.12014107266601387,0.28079794075707154 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 0.003967435003412845 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5371,0.38866522,0.41802897,83.9227,0.4118097,0.61369106,0.82465981,0.92351682,0.59517337,0.58865479,0.57949501,0.71883595,0.12032462,0.71942384 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.01902e-01 -2.67193e-07 -2.81330e+00] (Cartesian), [-7.26121378e-07 -8.27688502e-07 -5.00000509e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.537079879838043,0.3886663338902616,0.4180293793603659,83.92272535860154,0.41180964551607835,0.6136902832422675,0.8246597562319942,0.9235163080280842,0.095172592529152,0.08865474209373943,0.579494496951273,0.7188351740058259,0.12032456971020719,0.7194233346282612 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.06122476e-07 -1.00000061e+00 -4.94712915e-08] [-9.99999865e-01 5.06122476e-07 2.83673900e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.537079879838043,0.3886663338902616,0.4180293793603659,83.92272535860154,0.41180964551607835,0.6136902832422675,0.8246597562319942,0.9235163080280842,0.095172592529152,0.08865474209373943,0.579494496951273,0.7188351740058259,0.12032456971020719,0.7194233346282612 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 0.003967363412965312 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5307,0.38873081,0.41798281,83.9312,0.41181748,0.61370348,0.82467836,0.92354587,0.59512291,0.58866659,0.57948647,0.71886545,0.12052404,0.71966675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35307e+01 -1.17294e-07 1.23265e-02] (Cartesian), [-9.99999185e-01 -9.99999229e-01 4.17357216e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.530716592363914,0.38872998779341084,0.4179820775081661,83.9311658125937,0.5881824967822429,0.6137042745519057,0.17532162097754508,0.923546289857657,0.09512370066089337,0.9113333862083939,0.5794868898353986,0.7188662430529618,0.8794759337596638,0.7196671689339704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.89821436e-17 -1.09833654e-17] [ 0.00000000e+00 -1.00000000e+00 -6.86149034e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.530716592363914,0.38872998779341084,0.4179820775081661,83.9311658125937,0.5881824967822429,0.6137042745519057,0.17532162097754508,0.923546289857657,0.09512370066089337,0.9113333862083939,0.5794868898353986,0.7188662430529618,0.8794759337596638,0.7196671689339704 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 0.003967288385592633 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5236,0.3888018,0.41793605,83.9401,0.41182495,0.61371713,0.82469878,0.92357649,0.59506793,0.58868097,0.57947586,0.71889805,0.12074029,0.71993027 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.35236e+01 8.94541e-07 1.34260e-02] (Cartesian), [-9.99997734e-01 -9.99997393e-01 -6.61912616e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.523635665229845,0.3887988397958736,0.41793152040658227,83.94013556076207,0.5881752209074234,0.38628530481490087,0.8246989544674277,0.07641688754349585,0.9049345074090589,0.08868114248383271,0.42051752459780145,0.2811043848562873,0.12074046049087149,0.2800631154991562 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.24380854e-17 -9.64239940e-18] [ 0.00000000e+00 1.00000000e+00 -1.24532955e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.523635665229845,0.3887988397958736,0.41793152040658227,83.94013556076207,0.5881752209074234,0.38628530481490087,0.8246989544674277,0.07641688754349585,0.9049345074090589,0.08868114248383271,0.42051752459780145,0.2811043848562873,0.12074046049087149,0.2800631154991562 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 0.003967210035377902 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5157,0.38887368,0.41787699,83.9496,0.41183108,0.61373206,0.82472107,0.92360821,0.59500831,0.5886983,0.57946256,0.71893403,0.12097397,0.72021487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38164e+01 7.68363e-07 -2.79321e+00] (Cartesian), [-0.99999787 -0.99999758 -0.49999301] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.515741507261676,0.3888741336264618,0.4178785855820281,83.94962089862396,0.4118312233392626,0.3862702089418373,0.17527908059065,0.07639877756942948,0.9049939625443899,0.9113018480102137,0.42054442644876966,0.2810682400326796,0.8790261718792233,0.27979211609101795 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.64520091e-16 -1.65255797e-17] [ 0.00000000e+00 -1.00000000e+00 -5.45193361e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.515741507261676,0.3888741336264618,0.4178785855820281,83.94962089862396,0.4118312233392626,0.3862702089418373,0.17527908059065,0.07639877756942948,0.9049939625443899,0.9113018480102137,0.42054442644876966,0.2810682400326796,0.8790261718792233,0.27979211609101795 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 0.003967128999949641 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.507,0.38895388,0.41782039,83.9596,0.41183581,0.61374836,0.82474554,0.92364094,0.59494385,0.58871936,0.57944604,0.71897364,0.1212254,0.72052113 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.00258e-01 1.37709e-07 -2.80572e+00] (Cartesian), [-1.36235617e-06 -1.30993160e-06 -4.99995985e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.506963910905837,0.38895533599296,0.41782317677947584,83.9595702031212,0.4118358359157219,0.3862503069723344,0.17525448196213914,0.07636307967217082,0.9050548186707148,0.9112806614881969,0.42055797812467355,0.28102502192420964,0.878774630122519,0.2794828822447113 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.64421136e-08 9.99999417e-01 -2.90027083e-08] [ 9.99999530e-01 7.64421136e-08 -1.73254120e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.506963910905837,0.38895533599296,0.41782317677947584,83.9595702031212,0.4118358359157219,0.3862503069723344,0.17525448196213914,0.07636307967217082,0.9050548186707148,0.9112806614881969,0.42055797812467355,0.28102502192420964,0.878774630122519,0.2794828822447113 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 0.003967045572058797 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4972,0.38904365,0.41776813,83.9699,0.41183836,0.61376605,0.82477228,0.9236743,0.59487441,0.58874492,0.57942564,0.71901715,0.12149484,0.72084932 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.34972e+01 2.82330e-07 1.72071e-02] (Cartesian), [-1.00000006e+00 -9.99999954e-01 -4.21775924e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.497208371446215,0.38904282309260974,0.4177658630327509,83.96993812792071,0.588161689510019,0.38623394169345926,0.8247723362874554,0.07632147784193055,0.9051255819789497,0.08874497219344987,0.42057014620371036,0.2809828434219779,0.12149489868074341,0.2791464578133498 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.51288075e-07 -1.00000045e+00 -4.82730745e-08] [-9.99999489e-01 6.51288075e-07 5.10280524e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.497208371446215,0.38904282309260974,0.4177658630327509,83.96993812792071,0.588161689510019,0.38623394169345926,0.8247723362874554,0.07632147784193055,0.9051255819789497,0.08874497219344987,0.42057014620371036,0.2809828434219779,0.12149489868074341,0.2791464578133498 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 0.003966960075691289 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4864,0.38913276,0.41770969,83.9807,0.41183799,0.61378518,0.82480141,0.92370797,0.59479991,0.58877589,0.57940063,0.71906482,0.12178239,0.72119954 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.09728e-05 -1.46106e-06 -1.82408e-05] (Cartesian), [-3.90619296e-07 -9.47421038e-07 -3.25864491e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.486377738309319,0.38913665524754487,0.4177071889906253,83.98066270530892,0.5881617349539766,0.3862141536216508,0.824801127575042,0.0762887737301643,0.9051994171401734,0.08877561643376526,0.420596114650023,0.28093450757708793,0.12178211294909987,0.27879720208369796 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.48587457e-07 -1.00000070e+00 -7.21069866e-08] [-9.99999299e-01 9.48587457e-07 7.22373170e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.486377738309319,0.38913665524754487,0.4177071889906253,83.98066270530892,0.5881617349539766,0.3862141536216508,0.824801127575042,0.0762887737301643,0.9051994171401734,0.08877561643376526,0.420596114650023,0.28093450757708793,0.12178211294909987,0.27879720208369796 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 0.003966872720236826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4744,0.3892344,0.41764383,83.9917,0.4118338,0.61380574,0.82483304,0.92374154,0.59472031,0.58881337,0.5793702,0.71911692,0.1220879,0.72157164 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.98683e-01 6.83092e-07 -2.79783e+00] (Cartesian), [-1.41732363e-06 -1.15683612e-06 -4.99992149e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.474368132938084,0.389236792529729,0.4176478124372639,83.99167132044336,0.4118339280679263,0.38619297022749666,0.1751670942722548,0.07626630801305812,0.9052784075193947,0.9111867567960936,0.42063765287425703,0.2808817888364308,0.8779122344289685,0.27843621206089186 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.80295140e-07 9.99999964e-01 -1.81901283e-08] [ 1.00000052e+00 3.80295140e-07 3.95609150e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.474368132938084,0.389236792529729,0.4176478124372639,83.99167132044336,0.4118339280679263,0.38619297022749666,0.1751670942722548,0.07626630801305812,0.9052784075193947,0.9111867567960936,0.42063765287425703,0.2808817888364308,0.8779122344289685,0.27843621206089186 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 0.003966783764021496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4611,0.38934411,0.41758846,84.0029,0.41182482,0.61382774,0.82486729,0.92377462,0.59463557,0.58885857,0.57933347,0.71917371,0.12241105,0.72196528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.45195e-05 -8.08454e-07 -5.28824e-06] (Cartesian), [-8.82297607e-07 -1.19081048e-06 -9.50065444e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.461068797197033,0.38934309629882374,0.41758850731923935,84.00288189155638,0.5881750307348574,0.6138267035397666,0.17513255803948866,0.9237736748151104,0.09463453430916546,0.9111412754982299,0.5793325195027881,0.7191726703501116,0.8775887936146688,0.7219643331043928 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.14508785e-07 -9.99999718e-01 3.47522195e-08] [-1.00000048e+00 -5.14508785e-07 -4.32183769e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.461068797197033,0.38934309629882374,0.41758850731923935,84.00288189155638,0.5881750307348574,0.6138267035397666,0.17513255803948866,0.9237736748151104,0.09463453430916546,0.9111412754982299,0.5793325195027881,0.7191726703501116,0.8775887936146688,0.7219643331043928 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 0.0039666929880423744 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4464,0.3894574,0.41753183,84.0142,0.4118099,0.61385111,0.82490426,0.92380682,0.59454574,0.58891291,0.57928949,0.71923541,0.12275133,0.7223799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88733e-05 1.35640e-06 -1.80934e-05] (Cartesian), [-1.51899489e-06 -1.00096437e-06 -3.24614112e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.446362790280016,0.38945529057375927,0.417530132336959,84.01420967051801,0.5881903615778232,0.38614762712901207,0.8249045166087408,0.07618993733320978,0.9054529983942068,0.08891316823049351,0.4207072648812513,0.28076332708998053,0.12275158508793312,0.2776168535270567 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.27957167e-16 6.06566574e-18] [ 0.00000000e+00 -1.00000000e+00 6.71701492e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.446362790280016,0.38945529057375927,0.417530132336959,84.01420967051801,0.5881903615778232,0.38614762712901207,0.8249045166087408,0.07618993733320978,0.9054529983942068,0.08891316823049351,0.4207072648812513,0.28076332708998053,0.12275158508793312,0.2776168535270567 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 0.003966600284226307 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4301,0.38957268,0.41747269,84.0256,0.41178786,0.6138758,0.82494405,0.92383775,0.59445086,0.58897788,0.57923729,0.71930227,0.12310809,0.72281482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37269e+01 4.71972e-07 -2.76342e+00] (Cartesian), [-0.99999974 -0.99999956 -0.49999534] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.430127195583944,0.38957298968405213,0.41747360479643153,84.02557009218303,0.41178794924619766,0.38612455143202173,0.17505603991399468,0.0761669113441632,0.9055494927164742,0.9110222117691746,0.4207673687889961,0.2806980768359544,0.8768920033078639,0.2771898367680765 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.34919740e-17 -1.57980835e-17] [ 0.00000000e+00 -1.00000000e+00 -4.50188245e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.430127195583944,0.38957298968405213,0.41747360479643153,84.02557009218303,0.41178794924619766,0.38612455143202173,0.17505603991399468,0.0761669113441632,0.9055494927164742,0.9110222117691746,0.4207673687889961,0.2806980768359544,0.8768920033078639,0.2771898367680765 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 0.003966505049392297 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.4122,0.38969744,0.41741847,84.0369,0.41175744,0.61390169,0.82498675,0.92386713,0.59435098,0.58905513,0.5791759,0.7193745,0.12348053,0.72326924 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37083e+01 -3.77776e-07 -2.75798e+00] (Cartesian), [-0.99999857 -0.99999872 -0.49999303] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.41223424136381,0.38969563832666687,0.41741988014415904,84.03688311064332,0.4117573635826176,0.3860996638234293,0.17501317486865006,0.07613984172518662,0.9056503779457066,0.9109448026480789,0.4208310677838356,0.28062685236422147,0.8765194021125245,0.27673772856789713 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.53791528e-17 -8.49432819e-18] [ 0.00000000e+00 -1.00000000e+00 -9.44188624e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.41223424136381,0.38969563832666687,0.41741988014415904,84.03688311064332,0.4117573635826176,0.3860996638234293,0.17501317486865006,0.07613984172518662,0.9056503779457066,0.9109448026480789,0.4208310677838356,0.28062685236422147,0.8765194021125245,0.27673772856789713 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 0.003966406517253076 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.3926,0.38981975,0.41736481,84.0481,0.41171733,0.61392866,0.82503245,0.92389475,0.59424614,0.58914637,0.57910438,0.7194523,0.12386778,0.7237423 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.95408e-01 6.44740e-07 -2.77912e+00] (Cartesian), [-2.00044425e-06 -1.75345144e-06 -4.99990981e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.392552440150212,0.38982253372328435,0.4173698763495311,84.04808365541808,0.41171745728741904,0.3860694626973036,0.17496767760943813,0.07611427106808621,0.9057519861735461,0.9108537557957028,0.4209046397946379,0.2805458221845376,0.8761323433705727,0.2762667158027112 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.81823053e-17 -1.76816495e-19] [ 0.00000000e+00 -1.00000000e+00 -2.29359924e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.392552440150212,0.38982253372328435,0.4173698763495311,84.04808365541808,0.41171745728741904,0.3860694626973036,0.17496767760943813,0.07611427106808621,0.9057519861735461,0.9108537557957028,0.4209046397946379,0.2805458221845376,0.8761323433705727,0.2762667158027112 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 0.003966303599079777 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.3709,0.38995131,0.41732419,84.0591,0.41166622,0.61395653,0.82508119,0.92392051,0.59413639,0.58925345,0.57902182,0.71953584,0.12426881,0.72423306 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.36655e+01 1.17761e-06 -2.74617e+00] (Cartesian), [-0.99999703 -0.99999657 -0.49999551] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.370946979976306,0.389952774450401,0.4173245478885334,84.0591166828857,0.4116664463836882,0.38604667260090353,0.1749190322517995,0.07608398268609617,0.9058668120369384,0.9107467800193326,0.42098267179067284,0.28046735855772176,0.875731419836457,0.2757714371034483 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.22849281e-07 -1.00000014e+00 -2.00959184e-08] [-9.99999667e-01 3.22849281e-07 2.83221398e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.370946979976306,0.389952774450401,0.4173245478885334,84.0591166828857,0.4116664463836882,0.38604667260090353,0.1749190322517995,0.07608398268609617,0.9058668120369384,0.9107467800193326,0.42098267179067284,0.28046735855772176,0.875731419836457,0.2757714371034483 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 0.003966194943129753 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.3473,0.39008638,0.4172829,84.0699,0.41160259,0.61398507,0.82513301,0.92394442,0.59402186,0.58937846,0.57892724,0.71962527,0.12468234,0.72474025 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.93843e-01 -6.83167e-07 -2.76925e+00] (Cartesian), [-8.91279054e-07 -1.15370368e-06 -4.99997296e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.34727735829861,0.39008532116307526,0.41728506355137346,84.06993950528559,0.41160245588098787,0.3860139074814861,0.17486686377493185,0.07605828352752764,0.9059771139158712,0.9106214128191578,0.4210754629415343,0.28037370603270495,0.8753175289240506,0.2752624512837407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.56718332e-17 -4.38519679e-18] [ 0.00000000e+00 -1.00000000e+00 -6.54739231e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.34727735829861,0.39008532116307526,0.41728506355137346,84.06993950528559,0.41160245588098787,0.3860139074814861,0.17486686377493185,0.07605828352752764,0.9059771139158712,0.9106214128191578,0.4210754629415343,0.28037370603270495,0.8753175289240506,0.2752624512837407 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 0.003966077058894875 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.3214,0.39022175,0.41725344,84.0805,0.41152495,0.61401399,0.82518776,0.92396678,0.5939028,0.58952375,0.57881966,0.71972067,0.12510686,0.72526263 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.66068 2.59915 0.0153525] (Cartesian), [-1.00000329e+00 3.74836077e-06 -1.25924180e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.321400056472939,0.39021900052981245,0.4172527065897115,84.08050908745932,0.5884785698467498,0.614014219875137,0.1748157569272435,0.9239655161654579,0.09390303349700502,0.9104797678658406,0.5788183977664842,0.7197208991357609,0.8748966551361592,0.7252613710520404 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.40769849e-17 1.44234469e-18] [ 0.00000000e+00 -1.00000000e+00 -1.02919769e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.321400056472939,0.39021900052981245,0.4172527065897115,84.08050908745932,0.5884785698467498,0.614014219875137,0.1748157569272435,0.9239655161654579,0.09390303349700502,0.9104797678658406,0.5788183977664842,0.7197208991357609,0.8748966551361592,0.7252613710520404 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 0.0039659486211252705 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2932,0.39034995,0.41722836,84.0908,0.4114317,0.61404297,0.82524539,0.92398786,0.59377937,0.5896917,0.57869818,0.71982213,0.12554082,0.72579869 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.92133e-01 -7.23643e-07 -2.75773e+00] (Cartesian), [-9.81025283e-07 -1.25993838e-06 -5.00002058e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.293171071040772,0.39035239816853673,0.41722882315806037,84.09083312058104,0.41143155811326537,0.6140418505628451,0.8252452461327711,0.9239858009525754,0.09377824942735469,0.08969156420510332,0.5786961249236307,0.7198210120604369,0.1255406848542629,0.7257966297533227 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.89596965e-07 -9.99999713e-01 3.76453441e-08] [-1.00000058e+00 -5.89596965e-07 -5.02628072e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.293171071040772,0.39035239816853673,0.41722882315806037,84.09083312058104,0.41143155811326537,0.6140418505628451,0.8252452461327711,0.9239858009525754,0.09377824942735469,0.08969156420510332,0.5786961249236307,0.7198210120604369,0.1255406848542629,0.7257966297533227 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 0.00396580604757421 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2624,0.39048739,0.41721709,84.1009,0.41132136,0.61407163,0.82530566,0.92400834,0.59365179,0.58988487,0.57856196,0.7199297,0.12598257,0.72634706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32623e+01 -8.74237e-07 3.29927e-02] (Cartesian), [-9.99991849e-01 -9.99992186e-01 -2.98196502e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.26244520771521,0.3904840454909701,0.4172148351813356,84.10093317479453,0.5886784753514851,0.614079613170361,0.17469416886368963,0.9240053597310649,0.09365977372555578,0.9101149648536903,0.5785589755793088,0.7199376840020091,0.8740172649035959,0.7263440815304458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.31865349e-17 2.40342615e-17] [0.00000000e+00 1.00000000e+00 1.49669009e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.26244520771521,0.3904840454909701,0.4172148351813356,84.10093317479453,0.5886784753514851,0.614079613170361,0.17469416886368963,0.9240053597310649,0.09365977372555578,0.9101149648536903,0.5785589755793088,0.7199376840020091,0.8740172649035959,0.7263440815304458 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 0.003965716485336708 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.2289,0.39062961,0.41720778,84.1129,0.41119929,0.61409976,0.82536556,0.92402273,0.59351589,0.59010191,0.57839276,0.720045,0.12643593,0.72691626 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32288e+01 9.09537e-07 3.43014e-02] (Cartesian), [-9.99992205e-01 -9.99991853e-01 -3.82764493e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.228947751510555,0.3906260994633399,0.41720344706048174,84.1128687275374,0.5888008827545141,0.385908210454855,0.8253657385748799,0.07597344344932311,0.906492083448813,0.09010209099211165,0.42160341675259727,0.279962970489233,0.12643611062148788,0.2730799154146688 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.05374475e-07 -9.99999555e-01 3.64092946e-08] [-1.00000015e+00 -4.05374475e-07 -2.37920984e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.228947751510555,0.3906260994633399,0.41720344706048174,84.1128687275374,0.5888008827545141,0.385908210454855,0.8253657385748799,0.07597344344932311,0.906492083448813,0.09010209099211165,0.42160341675259727,0.279962970489233,0.12643611062148788,0.2730799154146688 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 0.003965594970263966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1927,0.39076156,0.417208,84.1243,0.41105792,0.6141265,0.82542711,0.92403971,0.59337792,0.59035163,0.57820905,0.72016599,0.12689032,0.72749123 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31926e+01 4.65652e-07 3.55293e-02] (Cartesian), [-9.99995363e-01 -9.99995182e-01 -2.28895070e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.19270892130112,0.39076009133761874,0.4172066576060586,84.12432054263027,0.5889421671576677,0.38587823197284843,0.8254271966125756,0.07595800446427003,0.9066268089315543,0.09035171747275794,0.42178865651998954,0.2798387380186351,0.12689041419299832,0.2725064774016206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.56369237e-16 3.63441436e-17] [0.00000000e+00 1.00000000e+00 1.64967409e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.19270892130112,0.39076009133761874,0.4172066576060586,84.12432054263027,0.5889421671576677,0.38587823197284843,0.8254271966125756,0.07595800446427003,0.9066268089315543,0.09035171747275794,0.42178865651998954,0.2798387380186351,0.12689041419299832,0.2725064774016206 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 0.003965365069012734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1537,0.39087101,0.41723621,84.1335,0.41088827,0.61415139,0.82549302,0.92406736,0.59324146,0.59063936,0.57802898,0.7202913,0.12734094,0.7280637 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.57683 2.5707 0.018211] (Cartesian), [-9.99999600e-01 -1.03363069e-06 -2.26858682e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.153699550441651,0.39087158354173845,0.41723467885845483,84.13351274988439,0.5891110111153108,0.38584829286341527,0.8254923040908595,0.07593036793403996,0.9067582268420524,0.09063864296449482,0.4219687504305951,0.2797083871089059,0.12734022517299623,0.27193402864367267 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.12983635e-17 -9.95702378e-18] [ 0.00000000e+00 1.00000000e+00 4.04649284e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.153699550441651,0.39087158354173845,0.41723467885845483,84.13351274988439,0.5891110111153108,0.38584829286341527,0.8254923040908595,0.07593036793403996,0.9067582268420524,0.09063864296449482,0.4219687504305951,0.2797083871089059,0.12734022517299623,0.27193402864367267 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 0.003965093627404742 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.1116,0.3909744,0.41727936,84.1426,0.41069441,0.61417409,0.82556089,0.92410019,0.59310186,0.59096281,0.57783512,0.72042261,0.12779306,0.72864289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33984e+01 -1.23612e-07 -2.68320e+00] (Cartesian), [-0.99999189 -0.99999194 -0.49999425] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.111645443958983,0.39097284871810783,0.41728062624842843,84.14262687107251,0.41069438191926555,0.3858339887475175,0.1744390817540814,0.075905552430376,0.9069062214778922,0.9090371641153392,0.42217062967457686,0.2795854743586834,0.8722069183836602,0.27136285424028816 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.15848848e-16 1.03596760e-18] [ 0.00000000e+00 -1.00000000e+00 1.24111212e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.111645443958983,0.39097284871810783,0.41728062624842843,84.14262687107251,0.41069438191926555,0.3858339887475175,0.1744390817540814,0.075905552430376,0.9069062214778922,0.9090371641153392,0.42217062967457686,0.2795854743586834,0.8722069183836602,0.27136285424028816 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 0.003964796049084627 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0662,0.39107009,0.41735164,84.1529,0.41046362,0.61419282,0.82562923,0.92413777,0.59295884,0.59132972,0.57761867,0.72056231,0.12823407,0.72922271 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81877 2.5549 -2.69245] (Cartesian), [-1.00000231e+00 3.13215140e-06 -4.99990360e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.066207389508435,0.3910677389673254,0.41735515689691954,84.1529265153014,0.4104663421474237,0.3858075850266507,0.1743734957282715,0.07587186896213449,0.9070415657766171,0.9086729998712811,0.42239096640815843,0.2794380990386027,0.8717686516386073,0.27078693031308987 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.54437336e-16 -1.32994054e-18] [ 0.00000000e+00 -1.00000000e+00 5.13254103e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.066207389508435,0.3910677389673254,0.41735515689691954,84.1529265153014,0.4104663421474237,0.3858075850266507,0.1743734957282715,0.07587186896213449,0.9070415657766171,0.9086729998712811,0.42239096640815843,0.2794380990386027,0.8717686516386073,0.27078693031308987 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 0.00396447857327125 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.0176,0.39115505,0.41743486,84.1638,0.41022509,0.61420967,0.82569593,0.9241821,0.59281047,0.59173115,0.57738239,0.72070692,0.12868574,0.72981779 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33019e+01 -3.78334e-07 -2.66287e+00] (Cartesian), [-0.99999477 -0.99999491 -0.49999598] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.017614591846886,0.39115377130741885,0.41743608717681785,84.16383225824367,0.4102250175092538,0.38579549038731087,0.1743039923234631,0.07582191979193609,0.907194684560505,0.9082687743818244,0.422621632723468,0.2792982433292177,0.8713141846908321,0.2701862291768642 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.02339307e-07 9.99999284e-01 -6.44524038e-08] [ 1.00000046e+00 8.02339307e-07 5.36971626e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.017614591846886,0.39115377130741885,0.41743608717681785,84.16383225824367,0.4102250175092538,0.38579549038731087,0.1743039923234631,0.07582191979193609,0.907194684560505,0.9082687743818244,0.422621632723468,0.2792982433292177,0.8713141846908321,0.2701862291768642 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 0.003964124629035771 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.9657,0.39122454,0.41753241,84.1756,0.40996704,0.61422321,0.8257609,0.92423687,0.59265849,0.59217446,0.57712821,0.72085731,0.12913806,0.73042085 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83054e-01 3.73123e-07 -2.69195e+00] (Cartesian), [-1.53927896e-06 -1.39216332e-06 -4.99995781e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.96566163139819,0.39122671784333496,0.41753539585316696,84.17558566580308,0.4099671161366103,0.3857753192959512,0.17423916942295015,0.07576734809531915,0.9073400427886897,0.9078256108826392,0.422876008821893,0.27914122689662424,0.8708620125213279,0.2695833733904407 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.59382827e-09 1.00000054e+00 2.24050227e-08] [ 1.00000055e+00 6.59382840e-09 2.33742397e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.96566163139819,0.39122671784333496,0.41753539585316696,84.17558566580308,0.4099671161366103,0.3857753192959512,0.17423916942295015,0.07576734809531915,0.9073400427886897,0.9078256108826392,0.422876008821893,0.27914122689662424,0.8708620125213279,0.2695833733904407 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 0.003963716645544566 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.9102,0.39127976,0.417662,84.1883,0.40968011,0.61423103,0.82582181,0.92430535,0.59250489,0.59267005,0.57685404,0.72101447,0.12957094,0.73101628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.31917e+01 -2.50330e-07 -2.64002e+00] (Cartesian), [-0.99999753 -0.99999763 -0.49999361] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.910225856170655,0.3912784377810134,0.41766308543081865,84.18826557825697,0.40968005863938595,0.38577139583617104,0.17417813722256154,0.07570104084406326,0.40749753300563385,0.4073298985372803,0.4231523489506408,0.27898795439266877,0.8704290109384658,0.2689901145589766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.49005128e-07 -1.00000034e+00 -3.96297293e-09] [-1.00000071e+00 -2.49005128e-07 -4.04943454e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.910225856170655,0.3912784377810134,0.41766308543081865,84.18826557825697,0.40968005863938595,0.38577139583617104,0.17417813722256154,0.07570104084406326,0.40749753300563385,0.4073298985372803,0.4231523489506408,0.27898795439266877,0.8704290109384658,0.2689901145589766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004731226421621804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.8512,0.39131754,0.41781312,84.2025,0.40936924,0.61423521,0.82588133,0.92438915,0.59234702,0.59321134,0.57656445,0.72117813,0.13001073,0.73162431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80020e-01 -5.43911e-07 -2.67004e+00] (Cartesian), [-1.01256506e-06 -1.22887992e-06 -4.99993236e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.851172519718123,0.39131700675868164,0.41781685399873175,84.20246633506468,0.40936913443944434,0.385763669833842,0.17411856248767288,0.07561761630052022,0.40765186334346626,0.40678855545386583,0.4234423140983721,0.27882074749997976,0.869989165638914,0.26838245894568713 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 8.76419912e-17 1.91961698e-17] [ 0.00000000e+00 1.00000000e+00 -1.62051194e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.851172519718123,0.39131700675868164,0.41781685399873175,84.20246633506468,0.40936913443944434,0.385763669833842,0.17411856248767288,0.07561761630052022,0.40765186334346626,0.40678855545386583,0.4234423140983721,0.27882074749997976,0.869989165638914,0.26838245894568713 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004727192486023418 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7884,0.39134685,0.417996,84.2185,0.4090366,0.61423569,0.82593725,0.92449116,0.59218479,0.5937996,0.57625911,0.72134827,0.13045475,0.7322473 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.30666e+01 -6.65498e-07 -2.61447e+00] (Cartesian), [-0.99999426 -0.99999452 -0.49999318] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.788418159010163,0.39134468345358225,0.41799830604745175,84.21852124167886,0.40903647169379287,0.38576991794702975,0.17406261476141638,0.07551566193369097,0.4078208168477364,0.40620026756636657,0.42374771281756174,0.27865734239616335,0.8695451210334993,0.2677595176429217 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.36217063e-16 4.31132704e-18] [0.00000000e+00 1.00000000e+00 4.31132704e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.788418159010163,0.39134468345358225,0.41799830604745175,84.21852124167886,0.40903647169379287,0.38576991794702975,0.17406261476141638,0.07551566193369097,0.4078208168477364,0.40620026756636657,0.42374771281756174,0.27865734239616335,0.8695451210334993,0.2677595176429217 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004722858436625669 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.7219,0.39135664,0.41821583,84.2366,0.40868044,0.61423115,0.82598726,0.92461444,0.59201908,0.59444125,0.57593598,0.72152575,0.13089194,0.73287659 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27218e+01 -2.01600e-07 4.51547e-02] (Cartesian), [-9.99995102e-01 -9.99995183e-01 -4.76018740e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.721939383022592,0.39135590693188177,0.41821096770260663,84.23656829296331,0.5913195147846477,0.38577371159529106,0.825987218306961,0.07538079801094333,0.40798577436548533,0.5944412117577442,0.42405925982354775,0.27847910476573223,0.1308918985750946,0.2671186507367236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.70451822e-17 -1.71763092e-17] [ 0.00000000e+00 1.00000000e+00 1.39640408e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.721939383022592,0.39135590693188177,0.41821096770260663,84.23656829296331,0.5913195147846477,0.38577371159529106,0.825987218306961,0.07538079801094333,0.40798577436548533,0.5944412117577442,0.42405925982354775,0.27847910476573223,0.1308918985750946,0.2671186507367236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004718182773170169 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.6517,0.39134662,0.4184576,84.257,0.40830073,0.61422127,0.82603092,0.92476229,0.59184958,0.59513968,0.57559553,0.72171112,0.13132361,0.73351228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.32009e+01 2.82245e-07 -5.21882e+00] (Cartesian), [-0.99999967 -0.99999955 -0.99999985] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.651730678398776,0.39134641781585255,0.41845645215223765,84.2569593345783,0.5916993299190784,0.614221657554521,0.1739691358239191,0.9247624339136942,0.5918499681829952,0.40486038092336013,0.5755956802905366,0.7217115070007436,0.8686764474034459,0.7335124248673772 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.16776924e-16 -8.42824964e-18] [ 0.00000000e+00 -1.00000000e+00 7.09623208e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.651730678398776,0.39134641781585255,0.41845645215223765,84.2569593345783,0.5916993299190784,0.614221657554521,0.1739691358239191,0.9247624339136942,0.5918499681829952,0.40486038092336013,0.5755956802905366,0.7217115070007436,0.8686764474034459,0.7335124248673772 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00471314011569489 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5778,0.39131645,0.41873778,84.28,0.40789779,0.61420608,0.82606723,0.92493813,0.59167587,0.59589758,0.57523803,0.72190489,0.13175087,0.73415657 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56023e-05 9.09942e-07 -1.08317e-05] (Cartesian), [-1.33526369e-06 -9.65509252e-07 -2.07839789e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.577770284639813,0.39131513755877756,0.41873717648948783,84.2800387732429,0.5921023910217443,0.3857927739113205,0.8260674184944583,0.07505979605367497,0.40832298171044945,0.595897767624912,0.42475988948936383,0.2780939584154105,0.1317510552531138,0.2658413505822341 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.62055249e-07 1.00000072e+00 6.20092076e-08] [ 9.99999604e-01 -7.62055249e-07 -4.83121108e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.577770284639813,0.39131513755877756,0.41873717648948783,84.2800387732429,0.5921023910217443,0.3857927739113205,0.8260674184944583,0.07505979605367497,0.40832298171044945,0.595897767624912,0.42475988948936383,0.2780939584154105,0.1317510552531138,0.2658413505822341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004707704578482237 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.5001,0.39126087,0.41905265,84.3063,0.40747283,0.6141858,0.82609513,0.92514576,0.5914973,0.59671753,0.57486353,0.72210789,0.13217544,0.73481304 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.70437e-01 3.50101e-07 -2.60510e+00] (Cartesian), [-1.69075354e-06 -1.54758605e-06 -4.99998907e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.50006200228873,0.3912611792500192,0.41905443594013075,84.30633142762805,0.4074729054072316,0.6141841766385892,0.8260952024560811,0.9251468550761843,0.5914956771887829,0.5967175968323601,0.5748646195792739,0.7221062732078778,0.13217550970990768,0.7348141353048223 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.48930798e-16 2.57371833e-17] [ 0.00000000e+00 -1.00000000e+00 8.47238673e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.50006200228873,0.3912611792500192,0.41905443594013075,84.30633142762805,0.4074729054072316,0.6141841766385892,0.8260952024560811,0.9251468550761843,0.5914956771887829,0.5967175968323601,0.5748646195792739,0.7221062732078778,0.13217550970990768,0.7348141353048223 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004701843520587092 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.4186,0.39118741,0.41941121,84.3363,0.40702666,0.61416081,0.82611376,0.92538945,0.59131317,0.59760269,0.57447228,0.72232106,0.13260006,0.73548558 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26866e+01 -1.37484e-06 -2.53729e+00] (Cartesian), [-0.99999915 -0.99999972 -0.50000247] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.418622919903362,0.3911830928234784,0.41941017521135177,84.33631950767955,0.4070263734131825,0.385839761348552,0.17388595807549334,0.07460808531731677,0.4086873970339626,0.40239702640911673,0.42552524871826614,0.2776795033785713,0.8673996526416448,0.26451194631240016 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.50194483e-16 6.00353078e-18] [ 0.00000000e+00 -1.00000000e+00 -6.60394926e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.418622919903362,0.3911830928234784,0.41941017521135177,84.33631950767955,0.4070263734131825,0.385839761348552,0.17388595807549334,0.07460808531731677,0.4086873970339626,0.40239702640911673,0.42552524871826614,0.2776795033785713,0.8673996526416448,0.26451194631240016 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004695515480754992 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.3335,0.3910812,0.41980784,84.3706,0.40656006,0.61413157,0.82612216,0.92567416,0.5911227,0.59855717,0.57406441,0.72254563,0.1330273,0.73617839 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.65625e-01 1.13049e-06 -2.57520e+00] (Cartesian), [-4.20092864e-07 4.86629231e-08 -5.00004480e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.333490477747704,0.391078621404123,0.41980647582002056,84.37056877722293,0.40656029301233754,0.6141313876158054,0.8261223973230161,0.9256696830284077,0.591122514926433,0.5985574011352517,0.5740599258261425,0.7225454395370083,0.1330275351443699,0.7361739125316213 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.56360752e-09 -1.00000013e+00 -5.72216062e-09] [-1.00000012e+00 7.56360742e-09 -4.64153971e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.333490477747704,0.391078621404123,0.41980647582002056,84.37056877722293,0.40656029301233754,0.6141313876158054,0.8261223973230161,0.9256696830284077,0.591122514926433,0.5985574011352517,0.5740599258261425,0.7225454395370083,0.1330275351443699,0.7361739125316213 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0046886700771631065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.2447,0.39094465,0.42024713,84.4098,0.40607409,0.61409876,0.82611927,0.92600588,0.5909249,0.59958587,0.57364003,0.72278307,0.13346039,0.73689679 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.22445e+01 2.60314e-07 5.90351e-02] (Cartesian), [-9.99993535e-01 -9.99993426e-01 -7.14848872e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.244721782780273,0.3909447609651604,0.42024542933097475,84.40976982099197,0.593925964778579,0.6141052757671581,0.1738807795712615,0.9260051631256176,0.5909314165869042,0.4004141808588345,0.5736393130785549,0.7227895864349017,0.8665396681682952,0.7368960800521203 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.04170876e-07 -9.99999416e-01 2.81596612e-08] [-9.99999569e-01 -1.04170876e-07 1.33631648e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.244721782780273,0.3909447609651604,0.42024542933097475,84.40976982099197,0.593925964778579,0.6141052757671581,0.1738807795712615,0.9260051631256176,0.5909314165869042,0.4004141808588345,0.5736393130785549,0.7227895864349017,0.8665396681682952,0.7368960800521203 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004681245712127189 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.1524,0.39077878,0.42073171,84.4547,0.40556988,0.61406326,0.82610395,0.92639179,0.59071854,0.60069487,0.57319939,0.7230352,0.13390338,0.73764733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.60164e-01 5.63136e-07 -2.54319e+00] (Cartesian), [-6.84639110e-07 -4.47473396e-07 -5.00005222e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.15238583649328,0.39077775466554676,0.42072975688516145,84.4547353859216,0.4055699939447488,0.6140626947464833,0.8261040690659552,0.9263865708569763,0.5907179738748751,0.6006949914763873,0.5731941682850534,0.7230346350706685,0.13390349457550726,0.7376421116652041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.40205171e-17 -2.25578854e-17] [ 0.00000000e+00 1.00000000e+00 8.97572004e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.15238583649328,0.39077775466554676,0.42072975688516145,84.4547353859216,0.4055699939447488,0.6140626947464833,0.8261040690659552,0.9263865708569763,0.5907179738748751,0.6006949914763873,0.5731941682850534,0.7230346350706685,0.13390349457550726,0.7376421116652041 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0039561445159205155 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.0566,0.39057446,0.42126304,84.5065,0.40504842,0.61402627,0.82607497,0.92684088,0.5905021,0.60189191,0.57274315,0.72330419,0.13436167,0.7384382 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.57151e-01 1.18584e-06 -2.52645e+00] (Cartesian), [-1.49895192e-06 -9.95299567e-07 -5.00001716e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.05656430576006,0.3905724953470533,0.42126312740135297,84.50646621887388,0.40504867379029363,0.6140250243518603,0.8260752236105715,0.9268391646663943,0.5905008518151627,0.6018921631295482,0.5727414347341113,0.7233029475536668,0.13436192674150774,0.7384364796456722 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.17671877e-17 7.99127778e-18] [ 0.00000000e+00 1.00000000e+00 -1.13803355e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=12.05656430576006,0.3905724953470533,0.42126312740135297,84.50646621887388,0.40504867379029363,0.6140250243518603,0.8260752236105715,0.9268391646663943,0.5905008518151627,0.6018921631295482,0.5727414347341113,0.7233029475536668,0.13436192674150774,0.7384364796456722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003955284483596752 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.9573,0.39032223,0.42185109,84.5662,0.40451004,0.61398933,0.82603137,0.92736447,0.59027363,0.60318712,0.5722727,0.72359271,0.13484263,0.73927941 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.24649e+01 4.21389e-07 -4.94679e+00] (Cartesian), [-0.99999801 -0.99999783 -0.99999424] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.957345504814498,0.3903218306258691,0.42185121920134105,84.566226853464,0.5954900505242575,0.6139914162641698,0.173968722148204,0.9273702297941284,0.5902757172819932,0.3968129695297798,0.5722784608040774,0.723594795347299,0.865157457203056,0.7392851701107634 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.16416761e-16 2.95464136e-18] [ 0.00000000e+00 -1.00000000e+00 -3.98425254e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.957345504814498,0.3903218306258691,0.42185121920134105,84.566226853464,0.5954900505242575,0.6139914162641698,0.173968722148204,0.9273702297941284,0.5902757172819932,0.3968129695297798,0.5722784608040774,0.723594795347299,0.865157457203056,0.7392851701107634 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003954459096786564 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.8548,0.39001923,0.42250396,84.6356,0.40395249,0.6139544,0.82597338,0.92797703,0.59003072,0.60459422,0.5717914,0.72390386,0.13535766,0.74018327 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21050e+01 -1.30686e-06 -2.41433e+00] (Cartesian), [-1.00000083 -1.00000139 -0.500001 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.854819842791597,0.3900149473349714,0.42250361165705747,84.63563734142258,0.4039522089719181,0.3860444896300199,0.17402634106777895,0.07202197018676837,0.40996817155677334,0.39540550035176775,0.4282075965639045,0.2760950294333515,0.8646420532655428,0.2598157265552776 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.43227474e-16 1.31858864e-18] [ 0.00000000e+00 -1.00000000e+00 3.03035757e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.854819842791597,0.3900149473349714,0.42250361165705747,84.63563734142258,0.4039522089719181,0.3860444896300199,0.17402634106777895,0.07202197018676837,0.40996817155677334,0.39540550035176775,0.4282075965639045,0.2760950294333515,0.8646420532655428,0.2598157265552776 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003953709922462346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.7491,0.38962984,0.42324093,84.7168,0.40336695,0.61392374,0.82590553,0.92869687,0.58977053,0.60613206,0.57130678,0.72424123,0.13592683,0.74116398 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.97909e-05 -1.30288e-06 -2.37760e-05] (Cartesian), [-1.19708274e-06 -1.76629404e-06 -4.83025780e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.74906206184803,0.3896347668900112,0.42323810819581403,84.71682519858774,0.5966327671118783,0.3860747781640763,0.8259052501553478,0.0712982967007787,0.41022798468795973,0.6061317731462237,0.4286883914191262,0.2757572904171339,0.13592654873976454,0.2588311900496265 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.70890305e-17 -9.26259830e-18] [ 0.00000000e+00 -1.00000000e+00 8.25281482e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.74906206184803,0.3896347668900112,0.42323810819581403,84.71682519858774,0.5966327671118783,0.3860747781640763,0.8259052501553478,0.0712982967007787,0.41022798468795973,0.6061317731462237,0.4286883914191262,0.2757572904171339,0.13592654873976454,0.2588311900496265 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003953113736498888 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.6401,0.38914614,0.42409429,84.8127,0.40272537,0.61389961,0.82584664,0.92954631,0.58949009,0.60782777,0.57083823,0.72460823,0.13659366,0.74223551 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18823e+01 1.20728e-06 -2.36428e+00] (Cartesian), [-0.99999619 -0.99999566 -0.50000499] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.640121509415122,0.38914868026873617,0.42409133112139785,84.81266828727138,0.4027256397608622,0.3861044648862202,0.17415362872229825,0.07044869832944789,0.4105139815394667,0.39217250124069786,0.4291567788357429,0.2753958493077959,0.8634066052369691,0.2577595043790364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.65570023e-17 -1.75078062e-17] [ 0.00000000e+00 1.00000000e+00 -8.97946005e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.640121509415122,0.38914868026873617,0.42409133112139785,84.81266828727138,0.4027256397608622,0.3861044648862202,0.17415362872229825,0.07044869832944789,0.4105139815394667,0.39217250124069786,0.4291567788357429,0.2753958493077959,0.8634066052369691,0.2577595043790364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00395284301340238 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.5279,0.38847492,0.4251685,84.9271,0.40192335,0.61388104,0.82587677,0.93054592,0.58918919,0.60972579,0.57044754,0.72500447,0.13748876,0.74339508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.15275e+01 -3.27416e-07 1.01322e-01] (Cartesian), [-1.00000265e+00 -1.00000280e+00 -4.07315502e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.527912102958364,0.3884755077357884,0.42516599115096676,84.92713038294296,0.5980765733098389,0.3861162390472308,0.8258767003972938,0.06945000881231334,0.41080809000761875,0.6097257128004122,0.4295483872649253,0.2749928053875603,0.13748869123264656,0.256600849428096 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-6.68045516e-08 -9.99999358e-01 2.16165772e-08] [-9.99999260e-01 6.68045515e-08 3.03451953e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.527912102958364,0.3884755077357884,0.42516599115096676,84.92713038294296,0.5980765733098389,0.3861162390472308,0.8258767003972938,0.06945000881231334,0.41080809000761875,0.6097257128004122,0.4295483872649253,0.2749928053875603,0.13748869123264656,0.256600849428096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003953608162923953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.4115,0.38722341,0.42699908,85.0661,0.40032051,0.61383299,0.82652224,0.93165732,0.58889717,0.61195646,0.57047436,0.7253938,0.13934133,0.74446964 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92476e-05 9.25542e-07 -1.50507e-05] (Cartesian), [-1.76784284e-06 -1.34892888e-06 -3.13904839e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.411461490486008,0.3872219991314683,0.42699757451973114,85.066097475044,0.599679702320193,0.38616545488297804,0.8265224467345099,0.06833954588387492,0.41110127597604085,0.611956665226201,0.4295224994900404,0.27460464358842507,0.1393415442374962,0.2555272236914028 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.54992910e-07 -1.00000025e+00 -2.20809536e-08] [-9.99999721e-01 3.54992909e-07 2.32673055e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.411461490486008,0.3872219991314683,0.42699757451973114,85.066097475044,0.599679702320193,0.38616545488297804,0.8265224467345099,0.06833954588387492,0.41110127597604085,0.611956665226201,0.4295224994900404,0.27460464358842507,0.1393415442374962,0.2555272236914028 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003960546680067826 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.2772,0.38302061,0.43356507,85.2622,0.3925656,0.61334118,0.8316255,0.93228882,0.58891818,0.61570117,0.57280575,0.72545287,0.14737684,0.74367584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12765e+01 1.15069e-06 1.22484e-01] (Cartesian), [-9.99995719e-01 -9.99995187e-01 -1.65613690e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.277215793356442,0.38302421830438343,0.43356264230718167,85.26216119556703,0.6074346658518504,0.6133457263229669,0.16837476153432082,0.9322871681156015,0.5889227260250172,0.3842990989250249,0.5728040895313973,0.7254574135258629,0.8526234247938115,0.7436741862776626 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.16965472e-17 -4.19168440e-18] [ 0.00000000e+00 -1.00000000e+00 -1.16399261e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.277215793356442,0.38302421830438343,0.43356264230718167,85.26216119556703,0.6074346658518504,0.6133457263229669,0.16837476153432082,0.9322871681156015,0.5889227260250172,0.3842990989250249,0.5728040895313973,0.7254574135258629,0.8526234247938115,0.7436741862776626 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003969281653301309 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.1466,0.38288806,0.43507437,85.5519,0.39075914,0.6134787,0.83185123,0.93292668,0.58841875,0.61739678,0.57254313,0.72571082,0.15111329,0.74601229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.20091e-01 1.22189e-06 -2.41480e+00] (Cartesian), [-1.53298718e-06 -9.60385060e-07 -5.00003409e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.146570172526623,0.38288460376711175,0.43507400637011845,85.55190024894985,0.39075942986107626,0.6134774526703499,0.8318515114600659,0.9329232692509557,0.5884175057866028,0.6173970681754908,0.5725397200838422,0.7257095753476859,0.15111357620354282,0.7460088844039756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.22358676e-17 -7.12868887e-18] [ 0.00000000e+00 1.00000000e+00 4.00387820e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.146570172526623,0.38288460376711175,0.43507400637011845,85.55190024894985,0.39075942986107626,0.6134774526703499,0.8318515114600659,0.9329232692509557,0.5884175057866028,0.6173970681754908,0.5725397200838422,0.7257095753476859,0.15111357620354282,0.7460088844039756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003985755028422184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.0149,0.38256362,0.43648149,85.9425,0.38950147,0.61403122,0.83213892,0.93388662,0.58765473,0.61882932,0.57289906,0.72580254,0.15740106,0.74976666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12231e+01 -4.00671e-07 -2.21251e+00] (Cartesian), [-0.99999708 -0.99999727 -0.49999244] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.014905064738365,0.3825619314483226,0.43648445198252883,85.94252062175217,0.3895013754446591,0.385971602590933,0.1678609868072963,0.06612094713541228,0.4123480899782861,0.3811705822343244,0.4271085012012019,0.2742002869716593,0.842598845675858,0.2502409054780148 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.04667016e-07 9.99999569e-01 -1.00692167e-08] [ 9.99999413e-01 -1.04667016e-07 -2.13487371e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=11.014905064738365,0.3825619314483226,0.43648445198252883,85.94252062175217,0.3895013754446591,0.385971602590933,0.1678609868072963,0.06612094713541228,0.4123480899782861,0.3811705822343244,0.4271085012012019,0.2742002869716593,0.842598845675858,0.2502409054780148 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004020806422501514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.8828,0.38168486,0.4379112,86.518,0.38945864,0.61555382,0.83262119,0.93543698,0.58636555,0.61963581,0.57464284,0.72546589,0.16906041,0.75596272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.08803e+01 -9.79468e-08 2.33531e-01] (Cartesian), [-9.99996101e-01 -9.99996149e-01 -2.94696730e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.882847243797295,0.3816835105294916,0.4379064628877335,86.51796265597686,0.610541335746972,0.3844500519522156,0.8326211645068363,0.06456007033599254,0.4136383299180897,0.6196357894565803,0.4253542150852774,0.2745379866180899,0.1690603832563549,0.24403433430690402 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.35548577e-16 7.42122187e-19] [ 0.00000000e+00 1.00000000e+00 -2.29808046e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.882847243797295,0.3816835105294916,0.4379064628877335,86.51796265597686,0.610541335746972,0.3844500519522156,0.8326211645068363,0.06456007033599254,0.4136383299180897,0.6196357894565803,0.4253542150852774,0.2745379866180899,0.1690603832563549,0.24403433430690402 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004090824735929379 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.7363,0.38017753,0.44082226,87.2691,0.39103944,0.61887489,0.83332627,0.93756646,0.58448383,0.61951029,0.57840883,0.7241514,0.1889503,0.76481943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78500e-01 1.89630e-07 -2.35966e+00] (Cartesian), [-1.00201306e-06 -9.09096316e-07 -5.00001226e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.73628009900221,0.38017994905013774,0.44082224070995474,87.26914252691476,0.391039483808587,0.618873936255937,0.83332631286243,0.9375652382139292,0.5844828752709306,0.619510338886029,0.5784076005299235,0.7241504432753096,0.18895034321100454,0.7648181997935246 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.09285678e-17 3.01683933e-18] [ 0.00000000e+00 1.00000000e+00 1.73305532e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.73628009900221,0.38017994905013774,0.44082224070995474,87.26914252691476,0.391039483808587,0.618873936255937,0.83332631286243,0.9375652382139292,0.5844828752709306,0.619510338886029,0.5784076005299235,0.7241504432753096,0.18895034321100454,0.7648181997935246 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004165808046985667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.3193,0.37285475,0.47168897,91.7456,0.40013879,0.63417705,0.83263486,0.9513554,0.57453599,0.63203569,0.58619145,0.72323264,0.33266049,0.79022505 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.81297e-02 -5.06217e-07 -2.43213e+00] (Cartesian), [-1.74829723e-06 -2.01142785e-06 -4.99990124e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.319251891562672,0.3728611299471914,0.47169598778071375,91.74556206565236,0.4001386557813452,0.36582107415723186,0.16736501240479562,0.048654478114118715,0.4254621300300325,0.367964173834722,0.41381842249353684,0.7767654778591686,0.16733937687122594,0.2097848215475877 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.52129711e-16 -6.03788715e-18] [ 0.00000000e+00 -1.00000000e+00 5.25746627e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.319251891562672,0.3728611299471914,0.47169598778071375,91.74556206565236,0.4001386557813452,0.36582107415723186,0.16736501240479562,0.048654478114118715,0.4254621300300325,0.367964173834722,0.41381842249353684,0.7767654778591686,0.16733937687122594,0.2097848215475877 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004164441140340035 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.1755,0.3722962,0.47425679,92.2848,0.40056307,0.63423429,0.83199691,0.94886517,0.57417786,0.63296416,0.58169334,0.72340972,0.33202851,0.78983962 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.52494e-01 -1.76050e-07 -4.82338e+00] (Cartesian), [-1.30042272e-06 -1.39336718e-06 -9.99993143e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.175472355324429,0.37229563074182276,0.4742604036681304,92.28483041245829,0.5994368805783388,0.3657643632469232,0.8319968627273785,0.05114169116848277,0.4258207916948731,0.632964112987286,0.4183135174806285,0.7765889370365213,0.832028466967103,0.2101672407122055 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.28998413e-17 -2.23590019e-18] [ 0.00000000e+00 1.00000000e+00 1.23354677e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.175472355324429,0.37229563074182276,0.4742604036681304,92.28483041245829,0.5994368805783388,0.3657643632469232,0.8319968627273785,0.05114169116848277,0.4258207916948731,0.632964112987286,0.4183135174806285,0.7765889370365213,0.832028466967103,0.2101672407122055 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004164089638083701 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.0305,0.37153681,0.47699516,92.7961,0.40164063,0.63431145,0.83127199,0.94667514,0.57379674,0.63447806,0.57710804,0.72361809,0.33134117,0.78950056 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.00667e+01 -1.72592e-07 -1.62909e+00] (Cartesian), [-0.99999407 -0.99999417 -0.49999897] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.03054224577068,0.37153733107600345,0.47699274461347985,92.79605905369554,0.4016405844732346,0.3656944276580427,0.16872796816343802,0.05332589191286896,0.42620913913350855,0.36552189715737887,0.4228929941098212,0.7763877946812057,0.16865878149433405,0.21050047097271696 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.63468232e-08 9.99999367e-01 1.29446033e-08] [ 9.99999252e-01 -7.63468232e-08 1.91885118e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=10.03054224577068,0.37153733107600345,0.47699274461347985,92.79605905369554,0.4016405844732346,0.3656944276580427,0.16872796816343802,0.05332589191286896,0.42620913913350855,0.36552189715737887,0.4228929941098212,0.7763877946812057,0.16865878149433405,0.21050047097271696 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004165597954597762 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.8842,0.37050039,0.47999838,93.339,0.40351422,0.63438927,0.83045721,0.94457176,0.57339299,0.63663995,0.57193092,0.72387314,0.33059685,0.78916936 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.90563e+00 5.48332e-08 -1.57211e+00] (Cartesian), [-0.99999463 -0.9999946 -0.49999701] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.884234479402803,0.3704988032497072,0.4799989741057056,93.33902822198169,0.40351423505378936,0.3656161137471341,0.16954280887353917,0.05543122772520004,0.4266123905404795,0.3633600657412119,0.4280720622385781,0.7761322462779368,0.16940316360091712,0.21083362538821104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.21434989e-07 -9.99999405e-01 -3.96021035e-08] [-1.00000065e+00 -8.21434989e-07 4.11700686e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.884234479402803,0.3704988032497072,0.4799989741057056,93.33902822198169,0.40351423505378936,0.3656161137471341,0.16954280887353917,0.05543122772520004,0.4266123905404795,0.3633600657412119,0.4280720622385781,0.7761322462779368,0.16940316360091712,0.21083362538821104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004162395663116018 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.7364,0.36915082,0.48333059,93.9207,0.40625667,0.63446036,0.82954908,0.94250187,0.57294287,0.63943295,0.56608054,0.72418417,0.32978586,0.78885545 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.74216e+00 3.37338e-07 -1.51369e+00] (Cartesian), [-0.9999993 -0.99999911 -0.49999428] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.736407834662643,0.36914597750602945,0.483333963447592,93.92072236197352,0.4062567620566724,0.36554042980562684,0.1704510107904235,0.05750384238286754,0.4270579202208551,0.3605671421887434,0.4339251712875678,0.7758166230881614,0.1702142309663041,0.21115026378837043 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.33612428e-17 1.38582902e-17] [ 0.00000000e+00 -1.00000000e+00 -1.94975931e-20] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.736407834662643,0.36914597750602945,0.483333963447592,93.92072236197352,0.4062567620566724,0.36554042980562684,0.1704510107904235,0.05750384238286754,0.4270579202208551,0.3605671421887434,0.4339251712875678,0.7758166230881614,0.1702142309663041,0.21115026378837043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.004125199909069756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.5869,0.36750149,0.48700831,94.5205,0.40980472,0.63451791,0.82858878,0.94046651,0.57240716,0.64271084,0.5596988,0.72454688,0.32893204,0.78856798 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14390e-06 3.32341e-08 -7.42604e-06] (Cartesian), [-7.46864685e-07 -7.27998823e-07 -1.72945480e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.586885929149954,0.3675020072991993,0.4870072401089615,94.52052227878143,0.5901952923386271,0.36548135448326446,0.8285887943645609,0.05953176279618999,0.4275921007711885,0.6427108486131285,0.440299470321857,0.775452383028403,0.8289320481450903,0.21143029007326342 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.73853402e-17 -1.70722095e-17] [ 0.00000000e+00 1.00000000e+00 2.60934074e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.586885929149954,0.3675020072991993,0.4870072401089615,94.52052227878143,0.5901952923386271,0.36548135448326446,0.8285887943645609,0.05953176279618999,0.4275921007711885,0.6427108486131285,0.440299470321857,0.775452383028403,0.8289320481450903,0.21143029007326342 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003739789551824953 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.1171,0.37654517,0.4986125,96.4138,0.45436513,0.63289665,0.84518369,0.93025679,0.5589252,0.67778983,0.55489975,0.71901585,0.34606677,0.77523603 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.04969e+00 -9.63301e-07 -3.55384e+00] (Cartesian), [-0.99999308 -0.99999364 -0.99999192] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.117139562000895,0.37654786692797176,0.4986131580962353,96.41381265885163,0.5456345882655342,0.6329032855716705,0.15481602571415473,0.9302648704324861,0.5589318349197554,0.3222098848849848,0.5549078324868666,0.21902249211674163,0.1539329477835702,0.7752441157965271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.45671381e-17 6.09503529e-19] [ 0.00000000e+00 -1.00000000e+00 -7.47455962e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=9.117139562000895,0.37654786692797176,0.4986131580962353,96.41381265885163,0.5456345882655342,0.6329032855716705,0.15481602571415473,0.9302648704324861,0.5589318349197554,0.3222098848849848,0.5549078324868666,0.21902249211674163,0.1539329477835702,0.7752441157965271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003729541981811195 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.9974,0.37504168,0.49683242,96.4115,0.45490535,0.63232815,0.84486205,0.92948477,0.5585945,0.67848169,0.55438401,0.71948394,0.34565446,0.77584361 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.46518 -1.6872 -1.74657] (Cartesian), [-7.85106224e-06 -9.99993765e-01 -4.99996764e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.99739239268667,0.37504727876399724,0.4968352146622964,96.41147018616678,0.4549123901214992,0.6323273374590326,0.8448690888829873,0.9294880026784831,0.5585936903211868,0.6784887282219438,0.5543872510647163,0.2194831306762488,0.8456615054499937,0.7758468419597755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.87698771e-07 -9.99999718e-01 -4.26901627e-08] [-1.00000045e+00 -4.87698771e-07 5.21944712e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.99739239268667,0.37504727876399724,0.4968352146622964,96.41147018616678,0.4549123901214992,0.6323273374590326,0.8448690888829873,0.9294880026784831,0.5585936903211868,0.6784887282219438,0.5543872510647163,0.2194831306762488,0.8456615054499937,0.7758468419597755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037195349110730833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.8769,0.37352004,0.49502642,96.3945,0.45543097,0.63172947,0.84448592,0.92872461,0.55828017,0.67918531,0.55393065,0.71997028,0.34519009,0.77656133 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.38421e-02 5.84019e-07 -4.39426e+00] (Cartesian), [-1.27007846e-06 -9.17800758e-07 -9.99985733e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.876869541569137,0.3735183805370466,0.495033249673122,96.3944961648759,0.5445692070743499,0.6317283771565572,0.1555142534313022,0.928738880143325,0.5582790775718292,0.320814870678464,0.5539449137181318,0.21996918978044433,0.15481008897454573,0.7765755946699595 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.29409347e-17 7.96885114e-18] [ 0.00000000e+00 1.00000000e+00 9.24863100e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.876869541569137,0.3735183805370466,0.495033249673122,96.3944961648759,0.5445692070743499,0.6317283771565572,0.1555142534313022,0.928738880143325,0.5582790775718292,0.320814870678464,0.5539449137181318,0.21996918978044433,0.15481008897454573,0.7765755946699595 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0037095344045550488 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.7556,0.37194481,0.49320435,96.3648,0.45596041,0.63109613,0.84403851,0.92795232,0.55797593,0.6799255,0.55352798,0.72047984,0.34465823,0.7773917 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.33861e-02 -3.14971e-07 -4.31826e+00] (Cartesian), [ 4.07436978e-08 -1.52690936e-07 -9.99985895e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.755596910492688,0.3719465802585456,0.4932092871826297,96.3648371506214,0.5440394940794915,0.6310960778726085,0.1559613947402779,0.9279664269055512,0.5579758716769112,0.32007440129587367,0.5535420874448829,0.22047978825231263,0.1553416764242995,0.777405802859982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.49370992e-17 2.81007152e-17] [ 0.00000000e+00 -1.00000000e+00 -2.49618858e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.755596910492688,0.3719465802585456,0.4932092871826297,96.3648371506214,0.5440394940794915,0.6310960778726085,0.1559613947402779,0.9279664269055512,0.5579758716769112,0.32007440129587367,0.5535420874448829,0.22047978825231263,0.1553416764242995,0.777405802859982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036992864638539986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.6337,0.37029315,0.49137681,96.3265,0.45650219,0.63042317,0.84349606,0.92713434,0.55767322,0.68073532,0.55316923,0.72102247,0.34403466,0.77834281 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 1.26084e-02 -7.45401e-08 -4.24237e+00] (Cartesian), [ 8.71287738e-08 4.04975510e-08 -9.99989310e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.633690092946694,0.3702940297469919,0.4913813192224846,96.32645773716155,0.5434977911535388,0.6304232345940319,0.15650391857952095,0.9271450268814219,0.557673288178093,0.3192646583324378,0.5531799233513566,0.22102253440476072,0.155965316379268,0.7783534969336834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.56002834e-17 7.63222840e-18] [ 0.00000000e+00 -1.00000000e+00 3.72768089e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.633690092946694,0.3702940297469919,0.4913813192224846,96.32645773716155,0.5434977911535388,0.6304232345940319,0.15650391857952095,0.9271450268814219,0.557673288178093,0.3192646583324378,0.5531799233513566,0.22102253440476072,0.155965316379268,0.7783534969336834 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0036883512999832213 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.5114,0.36844702,0.48963743,96.2929,0.45703068,0.62970547,0.84281519,0.92619604,0.55735602,0.68168345,0.55284901,0.72162097,0.34327528,0.77942923 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 5.98893e-03 3.02148e-07 -2.08375e+00] (Cartesian), [-6.62950097e-07 -4.70254510e-07 -5.00003023e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.511393952169337,0.3684488951167576,0.4896369616240083,96.29294808425543,0.4570307761234621,0.629704898457506,0.8428152876991616,0.9261930178084807,0.5573554528842928,0.6816835448285835,0.5528459845609928,0.221620398743271,0.8432753767283013,0.7794262076813594 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.54571225e-17 -1.31426704e-17] [ 0.00000000e+00 -1.00000000e+00 -1.60471195e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.511393952169337,0.3684488951167576,0.4896369616240083,96.29294808425543,0.4570307761234621,0.629704898457506,0.8428152876991616,0.9261930178084807,0.5573554528842928,0.6816835448285835,0.5528459845609928,0.221620398743271,0.8432753767283013,0.7794262076813594 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003673904230185771 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.3907,0.3653688,0.48888651,96.3936,0.45714436,0.62892901,0.84165946,0.92453096,0.55690223,0.68330989,0.55254744,0.72247998,0.34204177,0.78078498 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [ 7.87612e-03 5.68826e-07 -2.05104e+00] (Cartesian), [-5.18874256e-07 -1.47787225e-07 -5.00002908e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.390693831288086,0.3653724382933734,0.48888531662777623,96.39358407936481,0.45714454313702646,0.6289286754516077,0.8416596450245816,0.9245280548751831,0.5569018984429908,0.6833100751430525,0.5525445366456332,0.22247964233599227,0.8420419534290253,0.780782071762739 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.47382186e-16 1.29690700e-17] [ 0.00000000e+00 -1.00000000e+00 -5.10215503e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=8.390693831288086,0.3653724382933734,0.48888531662777623,96.39358407936481,0.45714454313702646,0.6289286754516077,0.8416596450245816,0.9245280548751831,0.5569018984429908,0.6833100751430525,0.5525445366456332,0.22247964233599227,0.8420419534290253,0.780782071762739 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 0.003968250561161151 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.5907,0.38808156,0.41852149,83.8347,0.41169284,0.61358154,0.82449523,0.92319486,0.59564602,0.5885881,0.57952278,0.7185793,0.11842117,0.71710482 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.10891e-01 1.24051e-06 -5.65509e+00] (Cartesian), [-1.71104085e-06 -1.24063962e-06 -9.99994227e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.590666072002952,0.38807983437621735,0.4185240588692494,83.83471449022792,0.5883073999794755,0.38641698442864403,0.8244954694644708,0.07681091214771074,0.9043525035270441,0.08858833701018493,0.4204829906505434,0.28141922515916873,0.11842140255106873,0.2829009523134052 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.17644724e-17 1.67018211e-18] [ 0.00000000e+00 1.00000000e+00 -5.26871180e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.590666072002952,0.38807983437621735,0.4185240588692494,83.83471449022792,0.5883073999794755,0.38641698442864403,0.8244954694644708,0.07681091214771074,0.9043525035270441,0.08858833701018493,0.4204829906505434,0.28141922515916873,0.11842140255106873,0.2829009523134052 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 0.003966768398060661 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6005,0.38796368,0.41863167,83.8151,0.41166346,0.61356113,0.82446366,0.9231198,0.59574157,0.58858039,0.57951978,0.71853119,0.11802892,0.71662742 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.06197e-01 6.83910e-07 -2.83029e+00] (Cartesian), [-1.24292798e-06 -9.83698368e-07 -5.00000814e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.600469167148573,0.3879631246291631,0.4186324150585805,83.81510741320224,0.41166359261717045,0.6135600197905082,0.8244637939893624,0.9231189818880727,0.09574045838528167,0.08858051662957538,0.5795189619576628,0.7185300776074639,0.1180290520591571,0.7166266102796879 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.90110383e-17 2.99346304e-18] [ 0.00000000e+00 1.00000000e+00 -2.76740491e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.600469167148573,0.3879631246291631,0.4186324150585805,83.81510741320224,0.41166359261717045,0.6135600197905082,0.8244637939893624,0.9231189818880727,0.09574045838528167,0.08858051662957538,0.5795189619576628,0.7185300776074639,0.1180290520591571,0.7166266102796879 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 0.003964992311046221 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6104,0.38784312,0.41874596,83.7941,0.41163217,0.61354072,0.82443144,0.92303865,0.59584078,0.58857298,0.57951462,0.71848241,0.11761906,0.7161289 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.13944e-01 5.18912e-07 -5.66613e+00] (Cartesian), [-1.28624830e-06 -1.08964178e-06 -9.99997140e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.610374495992927,0.38784278313956394,0.41874740001016947,83.79413651858114,0.5883679247326152,0.3864580917335714,0.8244315426006902,0.0769642055372104,0.904158027878484,0.08857308296005056,0.42048823930549784,0.2815164016682157,0.1176191568381614,0.2838739627430331 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.08974336e-17 5.53175539e-18] [0.00000000e+00 1.00000000e+00 2.07017940e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.610374495992927,0.38784278313956394,0.41874740001016947,83.79413651858114,0.5883679247326152,0.3864580917335714,0.8244315426006902,0.0769642055372104,0.904158027878484,0.08857308296005056,0.42048823930549784,0.2815164016682157,0.1176191568381614,0.2838739627430331 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 0.003963188816579247 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6204,0.38771989,0.41886435,83.7718,0.41159978,0.61352044,0.82439864,0.92295158,0.59594345,0.58856521,0.57950774,0.71843304,0.1171925,0.71561064 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15579e-01 4.21537e-07 -5.67177e+00] (Cartesian), [-1.09455012e-06 -9.34903788e-07 -9.99987539e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.620386530222412,0.38771921049904384,0.4188682424931799,83.77184400892985,0.5884002983752272,0.38647854780174096,0.8243987148505557,0.07706087763743907,0.9040555310681868,0.08856529162856348,0.42050472175580245,0.28156594812305924,0.11719258314416756,0.2844018216298245 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.03678323e-07 9.99999586e-01 -2.80802261e-08] [ 9.99999887e-01 2.03678322e-07 4.10395511e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.620386530222412,0.38771921049904384,0.4188682424931799,83.77184400892985,0.5884002983752272,0.38647854780174096,0.8243987148505557,0.07706087763743907,0.9040555310681868,0.08856529162856348,0.42050472175580245,0.28156594812305924,0.11719258314416756,0.2844018216298245 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 0.003961360357367299 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6305,0.387594,0.41899417,83.7483,0.41156706,0.6135005,0.82436544,0.92285869,0.59604928,0.5885562,0.57949954,0.71838321,0.11675048,0.71507419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.43254 2.64155 -5.6832 ] (Cartesian), [-1.00000125e+00 7.87866621e-07 -9.99999145e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.630502019128727,0.38759315338419553,0.4189944925666025,83.74830231573002,0.5884339529133886,0.6135002731815746,0.17563557542554095,0.9228595456831701,0.09604905507805372,0.9114448196080449,0.579500394293097,0.718382983421501,0.8832505396756958,0.7150750492835831 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.04057751e-18 7.68745120e-18] [ 0.00000000e+00 -1.00000000e+00 6.56731240e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.630502019128727,0.38759315338419553,0.4189944925666025,83.74830231573002,0.5884339529133886,0.6135002731815746,0.17563557542554095,0.9228595456831701,0.09604905507805372,0.9114448196080449,0.579500394293097,0.718382983421501,0.8832505396756958,0.7150750492835831 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 0.003959512650796399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6407,0.38746545,0.41912805,83.7236,0.41153543,0.61348105,0.8243318,0.92276091,0.59615791,0.58854528,0.57949097,0.718333,0.11629498,0.71452249 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39502e+01 1.65893e-07 -2.85611e+00] (Cartesian), [-0.99999478 -0.99999472 -0.50000651] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.64073847775877,0.3874646796491633,0.41912444298866275,83.72358455396885,0.4115354584749299,0.3865242022960593,0.17566823342184257,0.07723258294108759,0.9038473395259976,0.9114547481975562,0.42050252493170137,0.2816722462088501,0.8837050536954539,0.2854710013270201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.62540792e-07 1.00000067e+00 5.65135114e-08] [ 9.99999839e-01 -5.62540792e-07 -3.31324259e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.64073847775877,0.3874646796491633,0.41912444298866275,83.72358455396885,0.4115354584749299,0.3865242022960593,0.17566823342184257,0.07723258294108759,0.9038473395259976,0.9114547481975562,0.42050252493170137,0.2816722462088501,0.8837050536954539,0.2854710013270201 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 0.0039576490673588925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6511,0.38733142,0.41925559,83.6979,0.41150607,0.61346238,0.82429796,0.92265861,0.59626873,0.58853124,0.57948272,0.7182826,0.11582839,0.71395845 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.20917e-01 1.38078e-06 -5.68951e+00] (Cartesian), [-4.82075097e-07 4.02014938e-08 -9.99995205e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.651091687125941,0.38733481905022055,0.4192571865919606,83.6978676957251,0.5884941908438791,0.613462159521057,0.17570229759275388,0.922663408682711,0.09626850726422331,0.9114690177861989,0.5794875111280162,0.7182823785457184,0.8841718745985843,0.7139632417829354 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.43528103e-07 1.00000048e+00 4.71064866e-08] [ 9.99999677e-01 -5.43528104e-07 -3.98982335e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.651091687125941,0.38733481905022055,0.4192571865919606,83.6978676957251,0.5884941908438791,0.613462159521057,0.17570229759275388,0.922663408682711,0.09626850726422331,0.9114690177861989,0.5794875111280162,0.7182823785457184,0.8841718745985843,0.7139632417829354 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 0.003955774633643696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6616,0.38720208,0.41938719,83.6713,0.41148036,0.61344466,0.824264,0.92255295,0.59638123,0.58851324,0.57947579,0.71823209,0.11535367,0.71338605 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.22826e-01 -5.82793e-07 -5.69553e+00] (Cartesian), [-1.50244734e-06 -1.72279252e-06 -9.99989647e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.66156713602675,0.38720436820198667,0.41939110820267245,83.67132961842024,0.5885195337961159,0.38655372425602663,0.8242638923445798,0.07745740633144105,0.9036171608528056,0.08851313426059032,0.42053456163254577,0.2817663001016917,0.11535355493706777,0.28662430694230245 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -8.08306840e-17 -2.45455535e-18] [ 0.00000000e+00 1.00000000e+00 -6.45374606e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.66156713602675,0.38720436820198667,0.41939110820267245,83.67132961842024,0.5885195337961159,0.38655372425602663,0.8242638923445798,0.07745740633144105,0.9036171608528056,0.08851313426059032,0.42053456163254577,0.2817663001016917,0.11535355493706777,0.28662430694230245 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 0.003953893135372697 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6722,0.38707011,0.41952283,83.6442,0.4114599,0.61342818,0.82423012,0.9224449,0.59649471,0.58849026,0.57947109,0.71818163,0.11487393,0.71280929 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.12386e-01 -1.40976e-06 -2.85083e+00] (Cartesian), [-9.61587511e-07 -1.49436225e-06 -4.99997531e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.672165858788233,0.3870742123792855,0.4195248151140227,83.64419600792694,0.4114596299228802,0.6134269491232149,0.8242298537369268,0.9224473668055049,0.09649348075442132,0.08848999564050035,0.5794735544829492,0.718180398669972,0.1148736646962984,0.7128117594707903 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.28324452e-07 -1.00000011e+00 -1.58325983e-08] [-9.99999775e-01 2.28324452e-07 2.10562061e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.672165858788233,0.3870742123792855,0.4195248151140227,83.64419600792694,0.4114596299228802,0.6134269491232149,0.8242298537369268,0.9224473668055049,0.09649348075442132,0.08848999564050035,0.5794735544829492,0.718180398669972,0.1148736646962984,0.7128117594707903 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 0.003950144167381834 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6852,0.38638822,0.42027884,83.5157,0.41101521,0.61334061,0.82413481,0.92185864,0.59687231,0.58877083,0.57916634,0.71813004,0.11250956,0.71019706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40013e+01 1.07314e-06 -2.89966e+00] (Cartesian), [-0.99999958 -0.99999917 -0.50000837] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.685218570074571,0.3863900767477044,0.42027538904543427,83.51571814926245,0.4110154127744161,0.3866600116788361,0.1758653927152772,0.0781329935422792,0.9031283119586513,0.9112293735580561,0.420825286105281,0.28187058269456156,0.8874906389339908,0.289794574146504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.12355209e-07 1.00000027e+00 2.60550473e-09] [ 1.00000058e+00 2.12355209e-07 3.76836218e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.685218570074571,0.3863900767477044,0.42027538904543427,83.51571814926245,0.4110154127744161,0.3866600116788361,0.1758653927152772,0.0781329935422792,0.9031283119586513,0.9112293735580561,0.420825286105281,0.28187058269456156,0.8874906389339908,0.289794574146504 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 0.003948364101734692 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.6962,0.38628233,0.42037207,83.4915,0.41103785,0.61333291,0.82410682,0.92176319,0.5969714,0.58870744,0.57919068,0.71808303,0.11208751,0.70969756 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.17062e-01 1.03682e-06 -2.86124e+00] (Cartesian), [-1.74557308e-06 -1.35362289e-06 -5.00000846e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.696154925599748,0.38628142270062593,0.42037292949057087,83.49148777033675,0.41103804699506796,0.6133313647728311,0.8241070208041152,0.9217623466434657,0.09696985370728961,0.08870763891155867,0.579189830565493,0.7180814775963713,0.11208770541057504,0.709696716929755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.09005407e-07 1.00000008e+00 -1.07683439e-08] [ 1.00000054e+00 3.09005407e-07 4.04805900e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.696154925599748,0.38628142270062593,0.42037292949057087,83.49148777033675,0.41103804699506796,0.6133313647728311,0.8241070208041152,0.9217623466434657,0.09696985370728961,0.08870763891155867,0.579189830565493,0.7180814775963713,0.11208770541057504,0.709696716929755 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 0.003946593492533832 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7072,0.38617661,0.42046516,83.468,0.41107148,0.61332677,0.82407936,0.92167274,0.59706829,0.58863663,0.579222,0.71803593,0.11168094,0.70921741 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40250e+01 5.21570e-07 -2.91151e+00] (Cartesian), [-0.99999496 -0.99999476 -0.50000542] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.707231934027941,0.3861769374194236,0.4204617364676414,83.46797035487347,0.41107158347494266,0.3866783667263005,0.1759207352669501,0.07832183188952757,0.9029368496131329,0.9113634635540094,0.4207725764423469,0.28196920620008714,0.8883191607264718,0.29077716957539224 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 8.77441568e-17 2.40038271e-19] [0.00000000e+00 1.00000000e+00 9.22219272e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.707231934027941,0.3861769374194236,0.4204617364676414,83.46797035487347,0.41107158347494266,0.3866783667263005,0.1759207352669501,0.07832183188952757,0.9029368496131329,0.9113634635540094,0.4207725764423469,0.28196920620008714,0.8883191607264718,0.29077716957539224 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 0.003944825540778822 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7185,0.3860772,0.4205416,83.445,0.4111148,0.6133219,0.82405221,0.92158621,0.59716377,0.58855944,0.57925953,0.71798866,0.11128507,0.70875144 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.18803e-01 1.48772e-06 -2.86692e+00] (Cartesian), [-1.89440621e-06 -1.33261610e-06 -4.99997236e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.718453721095667,0.3860752353168027,0.4205436779275374,83.44497172321448,0.4111150790517514,0.613320283439525,0.8240524913301539,0.9215889727837483,0.09716215794292271,0.0885597253148118,0.5792622994375003,0.7179870514478974,0.11128534964839398,0.7087542024711868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.76107223e-17 5.64603998e-18] [ 0.00000000e+00 -1.00000000e+00 -8.23174783e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.718453721095667,0.3860752353168027,0.4205436779275374,83.44497172321448,0.4111150790517514,0.613320283439525,0.8240524913301539,0.9215889727837483,0.09716215794292271,0.0885597253148118,0.5792622994375003,0.7179870514478974,0.11128534964839398,0.7087542024711868 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 0.003943056731554384 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7298,0.38597795,0.42061793,83.4223,0.41116738,0.61331817,0.82402519,0.92150296,0.59725833,0.58847645,0.57930297,0.7179412,0.11089705,0.70829648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40493e+01 -8.59917e-07 -2.92297e+00] (Cartesian), [-0.99999539 -0.99999571 -0.49999448] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.729825848060162,0.385975409315989,0.42061983883878695,83.42232491867543,0.41116721316087146,0.386686276845535,0.17597464442288538,0.07850256042436321,0.9027461191338171,0.9115233834573553,0.4207025504624118,0.28206325397914234,0.8891027899441738,0.2917090335021604 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.01304219e-07 1.00000025e+00 3.11739092e-08] [ 9.99999651e-01 -4.01304219e-07 -3.61404208e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.729825848060162,0.385975409315989,0.42061983883878695,83.42232491867543,0.41116721316087146,0.386686276845535,0.17597464442288538,0.07850256042436321,0.9027461191338171,0.9115233834573553,0.4207025504624118,0.28206325397914234,0.8891027899441738,0.2917090335021604 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 0.003941284481108287 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7414,0.38587771,0.42069221,83.3999,0.41122904,0.6133155,0.8239982,0.92142262,0.59735231,0.58838805,0.57935208,0.71789347,0.1105149,0.70785044 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.35052e-05 9.38565e-07 -1.77292e-05] (Cartesian), [-1.74432783e-06 -1.39031735e-06 -3.07060389e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.74135339091942,0.38587684779031944,0.42069092993389834,83.39991545335376,0.5887711341783246,0.3866829306034836,0.8239983722668189,0.07857431284512595,0.9026461201276075,0.08838822421535521,0.42064484476193065,0.28210495958901904,0.11051507606932667,0.29214648800302156 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.47131226e-08 9.99999848e-01 -5.17546716e-09] [ 9.99999782e-01 -4.47131225e-08 -1.27028069e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.74135339091942,0.38587684779031944,0.42069092993389834,83.39991545335376,0.5887711341783246,0.3866829306034836,0.8239983722668189,0.07857431284512595,0.9026461201276075,0.08838822421535521,0.42064484476193065,0.28210495958901904,0.11051507606932667,0.29214648800302156 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 0.003939506916370198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.753,0.38577765,0.42075911,83.3776,0.41129986,0.61331384,0.82397109,0.92134497,0.59744598,0.58829451,0.57940688,0.71784546,0.11013727,0.70741183 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37529e+01 1.22967e-06 -5.89568e-02] (Cartesian), [-9.99999056e-01 -9.99998592e-01 -2.63552789e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.753040785481598,0.38577911401458165,0.4207574995366426,83.37764783042373,0.5887003739094416,0.6133150117991957,0.17602914552070348,0.9213423380638572,0.09744715960982919,0.9117057195252963,0.5794042452806356,0.7178466356222977,0.8898629661662797,0.7074091989923388 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.86396929e-07 9.99999430e-01 -4.15722573e-08] [ 9.99999854e-01 2.86396929e-07 6.81470722e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.753040785481598,0.38577911401458165,0.4207574995366426,83.37764783042373,0.5887003739094416,0.6133150117991957,0.17602914552070348,0.9213423380638572,0.09744715960982919,0.9117057195252963,0.5794042452806356,0.7178466356222977,0.8898629661662797,0.7074091989923388 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 0.003937722766468389 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7649,0.38568388,0.42081671,83.3555,0.41137995,0.61331312,0.82394385,0.92126983,0.59753958,0.58819603,0.57946736,0.71779713,0.10976309,0.70697949 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22211e-01 -1.04130e-06 -2.87825e+00] (Cartesian), [-1.26498221e-07 -5.18785191e-07 -4.99992649e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.764891320455092,0.38568184357496366,0.4208200556824596,83.35545367828108,0.41137975329792054,0.38668655363600735,0.17605595389788867,0.07873751806292062,0.9024600962561997,0.9118037784120981,0.42053998903003054,0.28220254830347846,0.8902367112295833,0.2930278656033194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.56284574e-16 5.76201806e-18] [ 0.00000000e+00 1.00000000e+00 -8.97052204e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.764891320455092,0.38568184357496366,0.4208200556824596,83.35545367828108,0.41137975329792054,0.38668655363600735,0.17605595389788867,0.07873751806292062,0.9024600962561997,0.9118037784120981,0.42053998903003054,0.28220254830347846,0.8902367112295833,0.2930278656033194 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 0.003935930646264005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7769,0.38558747,0.42087843,83.3333,0.41146968,0.61331337,0.8239163,0.92119717,0.59763329,0.58809278,0.57953371,0.71774843,0.1093916,0.70655259 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40998e+01 -1.10771e-06 -2.94574e+00] (Cartesian), [-0.99999775 -0.99999817 -0.49999636] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.77690951549431,0.3855847844032888,0.42087894291258027,83.33325363452504,0.41146947241006004,0.3866886718556839,0.17608349145228136,0.07880646831304583,0.9023687496943393,0.9119070099797592,0.4204699304745001,0.28225360396357035,0.8906081915923478,0.2934510536468744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 8.48601488e-07 1.00000068e+00 7.47969450e-08] [ 9.99999424e-01 -8.48601488e-07 -6.95921698e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.77690951549431,0.3855847844032888,0.42087894291258027,83.33325363452504,0.41146947241006004,0.3866886718556839,0.17608349145228136,0.07880646831304583,0.9023687496943393,0.9119070099797592,0.4204699304745001,0.28225360396357035,0.8906081915923478,0.2934510536468744 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 0.003934129668837602 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.7891,0.38548564,0.42093393,83.311,0.41156949,0.61331455,0.82388838,0.92112694,0.59772729,0.58798488,0.57960611,0.71769934,0.10902213,0.70613042 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.21841 2.65775 -2.91774] (Cartesian), [-9.99997687e-01 -2.96273669e-06 -4.99998916e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.789098972076928,0.38548769971378083,0.4209345337431226,83.310982935507,0.4115668538984779,0.6133142269433041,0.8238857377056441,0.9211280288046682,0.09772696619358845,0.08798224192817453,0.5796071953288908,0.7176990181924459,0.10901949208250741,0.7061315030253879 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.72592940e-08 -9.99999931e-01 1.04235658e-09] [-9.99999861e-01 4.72592939e-08 9.11183311e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.789098972076928,0.38548769971378083,0.4209345337431226,83.310982935507,0.4115668538984779,0.6133142269433041,0.8238857377056441,0.9211280288046682,0.09772696619358845,0.08798224192817453,0.5796071953288908,0.7176990181924459,0.10901949208250741,0.7061315030253879 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 0.003932318128894819 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8015,0.38539289,0.42098323,83.2886,0.41167985,0.6133167,0.82385993,0.92105914,0.59782176,0.58787249,0.57968481,0.71764982,0.10865408,0.70571236 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.49643e-01 1.62569e-06 -5.77375e+00] (Cartesian), [-2.02887453e-06 -1.41759234e-06 -9.99989583e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.801460793329872,0.38539043559952413,0.42098736603655806,83.28859986370672,0.5883204543287179,0.3866815737567506,0.8238602352035984,0.07895127666343105,0.9021765145343594,0.08787279295694948,0.4203256053420368,0.2823484592481682,0.10865438269279025,0.29429805863347935 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.59780949e-18 -1.30235939e-17] [ 0.00000000e+00 1.00000000e+00 1.65069062e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.801460793329872,0.38539043559952413,0.42098736603655806,83.28859986370672,0.5883204543287179,0.3866815737567506,0.8238602352035984,0.07895127666343105,0.9021765145343594,0.08787279295694948,0.4203256053420368,0.2823484592481682,0.10865438269279025,0.29429805863347935 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 0.003930497859647983 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.814,0.38529029,0.42103663,83.2659,0.41180191,0.61331981,0.82383098,0.92099391,0.59791683,0.58775544,0.5797703,0.71759983,0.10828713,0.70529801 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.2326 2.6612 -2.9264] (Cartesian), [-9.99996477e-01 -3.06562678e-06 -4.99997895e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.814007141120806,0.38529262470621145,0.4210372435204921,83.2659456330333,0.4117986137457921,0.6133200432994317,0.8238276821435115,0.920996010499231,0.09791705718668631,0.08775214732243114,0.5797724019041224,0.7176000616517857,0.10828383999383141,0.7053001124367717 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.54266212e-07 -9.99999998e-01 -1.24319407e-08] [-9.99999620e-01 2.54266212e-07 3.12911218e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.814007141120806,0.38529262470621145,0.4210372435204921,83.2659456330333,0.4117986137457921,0.6133200432994317,0.8238276821435115,0.920996010499231,0.09791705718668631,0.08775214732243114,0.5797724019041224,0.7176000616517857,0.10828383999383141,0.7053001124367717 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 0.003928665006803756 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8267,0.38519676,0.42108385,83.243,0.41193608,0.61332397,0.82380117,0.92093121,0.59801268,0.58763409,0.57986292,0.71754934,0.10792057,0.70488675 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.41531e+01 -7.41990e-07 -2.96884e+00] (Cartesian), [-0.99999895 -0.99999922 -0.49999531] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.826731520359422,0.3851942836628745,0.42108526751411557,83.24304499949851,0.4119359367008594,0.3866769400425618,0.17619869019634604,0.07907347575867663,0.9019882352537198,0.9123657668189364,0.42014177055393764,0.28245157751314287,0.8920792904079827,0.2951179322763211 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.52376993e-07 1.00000014e+00 2.44266612e-08] [ 9.99999618e-01 -3.52376993e-07 -3.63833723e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.826731520359422,0.3851942836628745,0.42108526751411557,83.24304499949851,0.4119359367008594,0.3866769400425618,0.17619869019634604,0.07907347575867663,0.9019882352537198,0.9123657668189364,0.42014177055393764,0.28245157751314287,0.8920792904079827,0.2951179322763211 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 0.003926821769864561 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8396,0.38509784,0.42113211,83.2197,0.41208419,0.61332919,0.82377066,0.92087132,0.5981094,0.58750815,0.57996339,0.71749833,0.10755425,0.7044783 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.44944e+01 -7.29596e-07 -5.87048e+00] (Cartesian), [-0.99999762 -0.99999789 -0.99999817] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.83964792779374,0.3850949945106043,0.4211312317695903,83.21972121473866,0.5879156723599337,0.6133314377539543,0.17622920016540944,0.9208731484514221,0.09811164293787566,0.9124917088000535,0.5799652240523621,0.7175005758462909,0.8924456099687992,0.7044801359071262 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-7.74574243e-08 -1.00000011e+00 -9.19340148e-09] [-9.99999993e-01 7.74574244e-08 4.22178255e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.83964792779374,0.3850949945106043,0.4211312317695903,83.21972121473866,0.5879156723599337,0.6133314377539543,0.17622920016540944,0.9208731484514221,0.09811164293787566,0.9124917088000535,0.5799652240523621,0.7175005758462909,0.8924456099687992,0.7044801359071262 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 0.003924967233360815 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8528,0.38499076,0.42117117,83.1959,0.41224769,0.61333556,0.82373922,0.92081439,0.59820713,0.58737767,0.58007249,0.71744679,0.10718762,0.70407216 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.28452e-01 1.18901e-06 -2.89863e+00] (Cartesian), [-1.83034876e-06 -1.38446189e-06 -4.99992073e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.852759851477336,0.38499449205472275,0.4211757374984018,83.1958827549862,0.4122479102714508,0.38666283578736027,0.17626100091635588,0.07919353333076695,0.9017912597085651,0.9126225567077355,0.4199354325146687,0.2825516074507368,0.8928125996374388,0.29593577031987683 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.53874433e-07 9.99999537e-01 -3.07819246e-08] [ 9.99999765e-01 1.53874433e-07 -4.03386361e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.852759851477336,0.38499449205472275,0.4211757374984018,83.1958827549862,0.4122479102714508,0.38666283578736027,0.17626100091635588,0.07919353333076695,0.9017912597085651,0.9126225567077355,0.4199354325146687,0.2825516074507368,0.8928125996374388,0.29593577031987683 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 0.00392310030524796 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8661,0.38488832,0.42122154,83.1714,0.41242852,0.61334321,0.82370654,0.92076066,0.59830599,0.58724261,0.58019127,0.71739468,0.10682,0.70366775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.55703e-05 -1.60225e-06 -1.90797e-05] (Cartesian), [-6.67184898e-07 -1.26762179e-06 -3.27346693e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.86606967358783,0.38489256902567875,0.42121958211368915,83.17140745889391,0.5875711748982633,0.386655820501983,0.8237062376689944,0.0792360667405112,0.9016930390836013,0.08724231374767538,0.41980545806746417,0.2826043556458704,0.10681970414555088,0.2963289734592598 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.26917774e-16 -1.63636954e-17] [ 0.00000000e+00 1.00000000e+00 2.02839016e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.86606967358783,0.38489256902567875,0.42121958211368915,83.17140745889391,0.5875711748982633,0.386655820501983,0.8237062376689944,0.0792360667405112,0.9016930390836013,0.08724231374767538,0.41980545806746417,0.2826043556458704,0.10681970414555088,0.2963289734592598 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 0.003921221434957394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8796,0.38478775,0.42126574,83.1461,0.41262969,0.61335232,0.82367249,0.92071047,0.59840606,0.58710274,0.58032121,0.71734205,0.10645068,0.70326434 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.96256e-06 -3.12143e-07 -1.71461e-05] (Cartesian), [-3.02964418e-07 -4.19856403e-07 -2.94587879e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.879586433084729,0.3847887241902834,0.4212634156577686,83.14608179111974,0.5873702511917693,0.38664731800839336,0.823672428342207,0.07928658126724653,0.901593578517567,0.08710267963209577,0.4196758402193461,0.2826575923956276,0.10645062376546319,0.29673271749496744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.29309094e-16 2.16557648e-17] [0.00000000e+00 1.00000000e+00 1.09094609e-17] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.879586433084729,0.3847887241902834,0.4212634156577686,83.14608179111974,0.5873702511917693,0.38664731800839336,0.823672428342207,0.07928658126724653,0.901593578517567,0.08710267963209577,0.4196758402193461,0.2826575923956276,0.10645062376546319,0.29673271749496744 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 0.003919331142106024 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.8933,0.38468183,0.42131099,83.1196,0.41285541,0.61336311,0.8236368,0.9206643,0.59850738,0.58695769,0.58046424,0.71728893,0.10607868,0.70286104 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38930e+01 -5.52100e-07 -9.19244e-02] (Cartesian), [-9.99998551e-01 -9.99998757e-01 -5.09742454e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.893319236684466,0.38468237809172545,0.4213081440114497,83.11964607349483,0.5871444899587683,0.3866382339189298,0.8236366921125178,0.07933060722970775,0.90149396494836,0.08695758660844967,0.41953066220547797,0.28271241291825744,0.10607857734697099,0.29713386291835486 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.16319969e-17 3.47469869e-17] [ 0.00000000e+00 -1.00000000e+00 1.45852834e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.893319236684466,0.38468237809172545,0.4213081440114497,83.11964607349483,0.5871444899587683,0.3866382339189298,0.8236366921125178,0.07933060722970775,0.90149396494836,0.08695758660844967,0.41953066220547797,0.28271241291825744,0.10607857734697099,0.29713386291835486 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 0.003917430820723308 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9073,0.38457501,0.42135425,83.0917,0.41311086,0.61337582,0.82359942,0.9206228,0.59860999,0.58680682,0.58062338,0.71723541,0.10570266,0.70245652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.64893e-01 1.37169e-06 -5.82206e+00] (Cartesian), [-1.31077978e-06 -7.97841115e-07 -9.99999250e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.907275292887203,0.38457272501800727,0.4213554196831503,83.09173673319368,0.5868893984279054,0.38662312169861024,0.8235996752572163,0.07937795042881834,0.9013889540918374,0.08680707410204103,0.41937737241169804,0.28276353831727463,0.10570292017646836,0.2975442264027406 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 9.18521263e-17 1.78010165e-18] [ 0.00000000e+00 -1.00000000e+00 1.56578895e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.907275292887203,0.38457272501800727,0.4213554196831503,83.09173673319368,0.5868893984279054,0.38662312169861024,0.8235996752572163,0.07937795042881834,0.9013889540918374,0.08680707410204103,0.41937737241169804,0.28276353831727463,0.10570292017646836,0.2975442264027406 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 0.003915521967312711 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9215,0.3844557,0.42140574,83.0618,0.41340575,0.61339111,0.82355924,0.92058708,0.59871371,0.58664967,0.58080293,0.71718165,0.10532037,0.70204897 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33572e-01 -9.16268e-07 -2.91427e+00] (Cartesian), [-7.56357153e-07 -1.09874474e-06 -4.99998878e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.921471860621313,0.3844584014263436,0.4214070929193269,83.0617783275944,0.41340558255008675,0.6133901785413549,0.8235590672573192,0.9205882015094995,0.09871278566327857,0.08664950233309839,0.5808040505404992,0.7171807242770454,0.10532019601658738,0.7020500956121201 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 8.06801506e-17 -5.38190919e-18] [ 0.00000000e+00 -1.00000000e+00 9.45132812e-19] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.921471860621313,0.3844584014263436,0.4214070929193269,83.0617783275944,0.41340558255008675,0.6133901785413549,0.8235590672573192,0.9205882015094995,0.09871278566327857,0.08664950233309839,0.5808040505404992,0.7171807242770454,0.10532019601658738,0.7020500956121201 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 0.003913609220448967 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9359,0.38433829,0.42146542,83.0289,0.41375446,0.61340976,0.82351575,0.92055882,0.59881831,0.58648462,0.58101041,0.71712795,0.10492839,0.70163533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.42703e+01 -1.51900e-07 -3.02112e+00] (Cartesian), [-1.00000003 -1.00000008 -0.49999309] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.935921861595148,0.38433735426091165,0.42146709453580805,83.02885354789021,0.41375442989979916,0.38659018997881645,0.17648422201943953,0.07944808146858717,0.9011816370120092,0.9135153545704109,0.418996495345753,0.28287199970902965,0.8950715846118604,0.29837157463726194 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.89612865e-17 -1.10628030e-17] [ 0.00000000e+00 -1.00000000e+00 -2.05870168e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.935921861595148,0.38433735426091165,0.42146709453580805,83.02885354789021,0.41375442989979916,0.38659018997881645,0.17648422201943953,0.07944808146858717,0.9011816370120092,0.9135153545704109,0.418996495345753,0.28287199970902965,0.8950715846118604,0.29837157463726194 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 0.003911703596266399 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9507,0.38420294,0.42154157,82.9912,0.41418476,0.61343319,0.82346713,0.92054128,0.59892315,0.58630951,0.58125948,0.71707492,0.10451982,0.7012094 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.36132e-01 -5.73643e-07 -2.92113e+00] (Cartesian), [-1.52896760e-06 -1.74301680e-06 -5.00001231e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.950652099157555,0.38420549837271906,0.4215423871915859,82.99119736298127,0.4141846537167979,0.61343155170169,0.8234670237701682,0.9205400451533701,0.09892151563034846,0.08630939969621383,0.5812582535263529,0.7170732846283803,0.10451970880232976,0.7012081654294056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 7.12372905e-07 -9.99999282e-01 7.35586852e-08] [-1.00000034e+00 -7.12372905e-07 -5.41588087e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.950652099157555,0.38420549837271906,0.4215423871915859,82.99119736298127,0.4141846537167979,0.61343155170169,0.8234670237701682,0.9205400451533701,0.09892151563034846,0.08630939969621383,0.5812582535263529,0.7170732846283803,0.10451970880232976,0.7012081654294056 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 0.003909832415416086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9657,0.38405522,0.42164732,82.9448,0.41475937,0.61346454,0.82340938,0.92054164,0.59902678,0.58611928,0.58158136,0.71702394,0.10407877,0.70075708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.37696e-01 -6.48321e-07 -2.92485e+00] (Cartesian), [-2.69915766e-07 -5.11665035e-07 -4.99993418e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.965693662070912,0.3840540970044774,0.42165013721554856,82.94480156885899,0.41475925410927583,0.38653507035378154,0.17659049566181925,0.07946494133744153,0.9009728269985513,0.91388059959231,0.41842522154088857,0.2829756669432233,0.8959211086009456,0.2992495049578503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.78065810e-16 -9.32069062e-18] [ 0.00000000e+00 -1.00000000e+00 1.78938232e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.965693662070912,0.3840540970044774,0.42165013721554856,82.94480156885899,0.41475925410927583,0.38653507035378154,0.17659049566181925,0.07946494133744153,0.9009728269985513,0.91388059959231,0.41842522154088857,0.2829756669432233,0.8959211086009456,0.2992495049578503 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 0.003908111471743589 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9811,0.38385392,0.42185522,82.8754,0.41569775,0.61351317,0.82332687,0.92058443,0.5991246,0.58589819,0.58208456,0.71697944,0.10354665,0.70022591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.08353e-06 2.54760e-07 -9.64657e-06] (Cartesian), [-4.02910306e-07 -3.07969138e-07 -1.63906079e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.981088678125134,0.3838536516381104,0.4218541405706316,82.8754035052779,0.5843022958936834,0.38648647887712606,0.8233269156929426,0.07941393158767451,0.900875044404138,0.08589823504258047,0.4179138031324847,0.28302020783872894,0.10354669693376481,0.2997724553147916 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.62574508e-16 1.20126927e-17] [ 0.00000000e+00 -1.00000000e+00 -2.69191481e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.981088678125134,0.3838536516381104,0.4218541405706316,82.8754035052779,0.5843022958936834,0.38648647887712606,0.8233269156929426,0.07941393158767451,0.900875044404138,0.08589823504258047,0.4179138031324847,0.28302020783872894,0.10354669693376481,0.2997724553147916 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 0.003908315785569743 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.9945,0.38343635,0.42285898,82.6575,0.41888395,0.61358751,0.82302211,0.92086032,0.59919583,0.58555124,0.58369119,0.71695938,0.10233994,0.69909166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.43399e+01 1.74840e-07 -3.09072e+00] (Cartesian), [-0.99999947 -0.9999994 -0.4999921 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.994539427114633,0.3834356227863503,0.4228608145930067,82.65751430233568,0.4188839800190346,0.3864130607108458,0.17697792316591257,0.07914757738925915,0.9008047369931904,0.9144487923346197,0.41631670936023824,0.2830411882859529,0.8976600969852723,0.30091623924260524 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.63320162e-16 1.61655587e-17] [0.00000000e+00 1.00000000e+00 1.38027843e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=13.994539427114633,0.3834356227863503,0.4228608145930067,82.65751430233568,0.4188839800190346,0.3864130607108458,0.17697792316591257,0.07914757738925915,0.9008047369931904,0.9144487923346197,0.41631670936023824,0.2830411882859529,0.8976600969852723,0.30091623924260524 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 0.003907442838611065 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0058,0.38334119,0.42346028,82.5568,0.42032339,0.61353801,0.82280135,0.92092462,0.59930361,0.58532245,0.58443703,0.71689324,0.10156837,0.69835943 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40048e+01 7.17944e-07 -1.65955e-01] (Cartesian), [-9.99995847e-01 -9.99995580e-01 -4.16039320e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.005840076610863,0.38333866057585525,0.4234560503694443,82.55676332435443,0.5796767415562618,0.38646627755158347,0.8228014864145841,0.07907122058848137,0.9007006767739187,0.08532258295343216,0.41555880626609887,0.2831110437676312,0.10156850036102379,0.301636408777582 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.36363501e-16 -1.04347621e-17] [ 0.00000000e+00 1.00000000e+00 1.73208135e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.005840076610863,0.38333866057585525,0.4234560503694443,82.55676332435443,0.5796767415562618,0.38646627755158347,0.8228014864145841,0.07907122058848137,0.9007006767739187,0.08532258295343216,0.41555880626609887,0.2831110437676312,0.10156850036102379,0.301636408777582 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 0.0039061285643925206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0181,0.38331871,0.42378068,82.5046,0.42105208,0.61348628,0.82265508,0.92092027,0.59941493,0.58511484,0.58484464,0.71682012,0.10103042,0.6978424 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.37767e-06 -1.83119e-07 -1.57712e-05] (Cartesian), [-1.44575379e-07 -2.12732900e-07 -2.66832538e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.018092493766353,0.38331930989002044,0.4237785882073633,82.50459869712523,0.5789478874981879,0.3865135446052148,0.822655046634768,0.0790770594940784,0.9005848920398702,0.08511480561290884,0.4151526948148023,0.28317970357602085,0.10103038547180326,0.3021549302872839 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 4.87078054e-07 -9.99999972e-01 2.84608560e-08] [-1.00000070e+00 -4.87078054e-07 -6.54448689e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.018092493766353,0.38331930989002044,0.4237785882073633,82.50459869712523,0.5789478874981879,0.3865135446052148,0.822655046634768,0.0790770594940784,0.9005848920398702,0.08511480561290884,0.4151526948148023,0.28317970357602085,0.10103038547180326,0.3021549302872839 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 0.0039050059889950473 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0309,0.38332537,0.42401414,82.467,0.42157519,0.61343639,0.82253272,0.92089836,0.59952582,0.58490519,0.58515995,0.71674462,0.10056605,0.69739469 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.74442e-06 -1.48993e-06 -2.26397e-05] (Cartesian), [-1.15918671e-08 -5.65638503e-07 -3.82373929e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.030889733133579,0.3833225131175414,0.4240118515166735,82.46703348028298,0.578424533389166,0.6134361048055248,0.17746700610136043,0.9208945366324683,0.0995255361864118,0.9150945323400526,0.5851561231162166,0.71674433551726,0.899433671321564,0.6973908657704233 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.81475254e-07 9.99999601e-01 -5.45222791e-08] [ 1.00000047e+00 5.81475254e-07 5.82030433e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.030889733133579,0.3833225131175414,0.4240118515166735,82.46703348028298,0.578424533389166,0.6134361048055248,0.17746700610136043,0.9208945366324683,0.0995255361864118,0.9150945323400526,0.5851561231162166,0.71674433551726,0.899433671321564,0.6973908657704233 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 0.0039039767295215135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0442,0.38333262,0.42418935,82.4373,0.42199368,0.61338772,0.8224244,0.92086913,0.5996351,0.58468782,0.58543307,0.71666728,0.10014102,0.69698515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53615e-01 1.60045e-06 -2.95762e+00] (Cartesian), [-1.67709180e-06 -1.08253182e-06 -4.99993626e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.044167766284211,0.3833367256462695,0.42419311449467123,82.43731446772284,0.4219939807432721,0.38661089544695404,0.17757589983951816,0.07913724572544378,0.9003635239047572,0.9153124733434985,0.4145732988679667,0.28333134286286654,0.8998592794716953,0.3030212221100834 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.66529346e-07 -1.00000051e+00 -5.46124341e-08] [-9.99999818e-01 4.66529346e-07 3.62220620e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.044167766284211,0.3833367256462695,0.42419311449467123,82.43731446772284,0.4219939807432721,0.38661089544695404,0.17757589983951816,0.07913724572544378,0.9003635239047572,0.9153124733434985,0.4145732988679667,0.28333134286286654,0.8998592794716953,0.3030212221100834 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 0.0039030097311716474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.058,0.38335467,0.4243349,82.413,0.42234648,0.61333947,0.82232667,0.92083752,0.59974071,0.58445878,0.58568562,0.71658826,0.099740583,0.69660128 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.51871e-06 -3.21038e-08 -1.34891e-05] (Cartesian), [-5.57187504e-07 -5.69101629e-07 -2.25973159e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.057982043356889,0.38335513400050264,0.4243335858676892,82.41302006106153,0.5776535145431774,0.38665996270471736,0.8223266598987714,0.0791602155737754,0.9002587223663192,0.0844587755342868,0.4143121176037843,0.2834111816543572,0.09974057725932753,0.303396462720428 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.16971872e-17 1.67530835e-18] [ 0.00000000e+00 -1.00000000e+00 -8.28053692e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.057982043356889,0.38335513400050264,0.4243335858676892,82.41302006106153,0.5776535145431774,0.38665996270471736,0.8223266598987714,0.0791602155737754,0.9002587223663192,0.0844587755342868,0.4143121176037843,0.2834111816543572,0.09974057725932753,0.303396462720428 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 0.0039018777756556805 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0725,0.38337182,0.42443063,82.3936,0.42265382,0.61329071,0.82224087,0.92080616,0.59983745,0.58420984,0.58593099,0.7165079,0.099357181,0.69623681 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.55541e-01 -4.45206e-07 -2.96515e+00] (Cartesian), [-7.17982246e-07 -8.83026611e-07 -4.99995843e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.072483093300344,0.38337127446389424,0.4244330016199942,82.3936137588244,0.42265373281712737,0.38670849009541586,0.17775905201507325,0.07919799985523479,0.9001617543641358,0.9157900782320789,0.41407316363715285,0.2834913034621587,0.9006427363523488,0.3037673452547154 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-4.78005356e-07 9.99999397e-01 -6.07312264e-08] [ 1.00000011e+00 4.78005357e-07 3.29230918e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.072483093300344,0.38337127446389424,0.4244330016199942,82.3936137588244,0.42265373281712737,0.38670849009541586,0.17775905201507325,0.07919799985523479,0.9001617543641358,0.9157900782320789,0.41407316363715285,0.2834913034621587,0.9006427363523488,0.3037673452547154 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 0.0039001237184077353 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.0884,0.38336504,0.42446268,82.3814,0.42292592,0.61323883,0.8221784,0.92078253,0.59990397,0.58391281,0.58619334,0.71642771,0.098985679,0.69589225 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.07431e-05 5.41259e-07 -1.60424e-05] (Cartesian), [-1.43821661e-06 -1.23778683e-06 -2.65897237e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.088356851866763,0.3833650639196525,0.4244611326409963,82.38135197312994,0.577074183649559,0.3867598348970356,0.8221784978706081,0.07921480851857199,0.90009469235689,0.08391290653349028,0.41380400353321956,0.28357094850543696,0.09898577916976163,0.3041050927641862 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.70762497e-17 1.65411795e-17] [ 0.00000000e+00 -1.00000000e+00 2.66339170e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.088356851866763,0.3833650639196525,0.4244611326409963,82.38135197312994,0.577074183649559,0.3867598348970356,0.8221784978706081,0.07921480851857199,0.90009469235689,0.08391290653349028,0.41380400353321956,0.28357094850543696,0.09898577916976163,0.3041050927641862 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 0.003896438753613168 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.1208,0.38293156,0.42365872,82.4441,0.42311833,0.61312905,0.82241315,0.9209031,0.5994512,0.5829349,0.58689009,0.71637362,0.098636579,0.69566815 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.44748e+01 1.54716e-06 -3.15164e+00] (Cartesian), [-0.99999982 -0.99999925 -0.49999582] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.120822480989743,0.38293409266106937,0.4236603782558475,82.44413752558164,0.423118613692692,0.3868714116482792,0.17758713668967807,0.07910107985802872,0.9005492602013812,0.9170653832042885,0.41311409143312794,0.2836268434234692,0.9013637074542243,0.30433602468950083 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.00148853e-07 1.00000016e+00 -2.45520094e-09] [ 1.00000045e+00 2.00148853e-07 3.64409211e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.120822480989743,0.38293409266106937,0.4236603782558475,82.44413752558164,0.423118613692692,0.3868714116482792,0.17758713668967807,0.07910107985802872,0.9005492602013812,0.9170653832042885,0.41311409143312794,0.2836268434234692,0.9013637074542243,0.30433602468950083 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 0.0038945676093606273 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.1373,0.38293026,0.42370184,82.43,0.42339272,0.61306866,0.8223432,0.92087487,0.59953788,0.5826379,0.58714864,0.71628055,0.098240047,0.69529405 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.06805 2.7068 -0.0918379] (Cartesian), [-1.00000246e+00 3.20784388e-06 -2.18888873e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.137300387819455,0.3829280825629266,0.42370071292065103,82.43002224738758,0.5766101098418674,0.613069036396447,0.17765963594541387,0.9208726770505671,0.09953825713849462,0.9173649309716766,0.5871464476748234,0.7162809279887328,0.9017627856317869,0.6952918601277704 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.88794923e-08 -1.00000019e+00 -1.13991139e-08] [-1.00000016e+00 1.88794924e-08 -7.72297049e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.137300387819455,0.3829280825629266,0.42370071292065103,82.43002224738758,0.5766101098418674,0.613069036396447,0.17765963594541387,0.9208726770505671,0.09953825713849462,0.9173649309716766,0.5871464476748234,0.7162809279887328,0.9017627856317869,0.6952918601277704 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 0.0038926052677141013 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.1543,0.3829225,0.42372283,82.4176,0.4236504,0.61300627,0.82227702,0.92084726,0.59962538,0.58232944,0.58740643,0.71618369,0.097847153,0.69492496 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.13433e-01 -1.12545e-07 -5.95492e+00] (Cartesian), [-9.83065876e-07 -1.02459543e-06 -9.99999926e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.154272285775335,0.38292296186971203,0.42372386457079314,82.41760292096511,0.5763495773111877,0.6130052673614681,0.17772296195960213,0.920847336662719,0.09962438112998284,0.917670541645522,0.5874065061088976,0.7161826858976987,0.9021528259018193,0.6949250374696774 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.49075172e-17 9.23903765e-18] [ 0.00000000e+00 1.00000000e+00 -1.15776441e-17] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.154272285775335,0.38292296186971203,0.42372386457079314,82.41760292096511,0.5763495773111877,0.6130052673614681,0.17772296195960213,0.920847336662719,0.09962438112998284,0.917670541645522,0.5874065061088976,0.7161826858976987,0.9021528259018193,0.6949250374696774 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 0.0038905505265646 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.1718,0.38291537,0.42372881,82.4067,0.42389468,0.61294149,0.82221443,0.92082064,0.59971394,0.58200887,0.58766533,0.71608267,0.097455769,0.6945591 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.57452e-01 7.27501e-07 -2.98114e+00] (Cartesian), [-1.36174787e-06 -1.09362480e-06 -4.99997366e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.171767349868198,0.3829176586004288,0.42373079016009557,82.40670364046771,0.4238948119892464,0.38705728394306305,0.17778570694845044,0.07918199774846979,0.9002848282264024,0.9179912614315469,0.4123373063111393,0.2839161053633532,0.9025443654315519,0.30544353122682 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.22550370e-17 3.66800329e-18] [0.00000000e+00 1.00000000e+00 3.50270584e-18] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.171767349868198,0.3829176586004288,0.42373079016009557,82.40670364046771,0.4238948119892464,0.38705728394306305,0.17778570694845044,0.07918199774846979,0.9002848282264024,0.9179912614315469,0.4123373063111393,0.2839161053633532,0.9025443654315519,0.30544353122682 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 0.003888400559183628 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.1898,0.38290885,0.42371986,82.3972,0.42412809,0.61287391,0.82215534,0.92079536,0.59980376,0.58167547,0.58792686,0.71597708,0.097064147,0.69419499 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.45467e+01 1.55057e-06 -3.17326e+00] (Cartesian), [-1.00000035 -0.99999978 -0.49999211] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.18981906502986,0.3829114267669344,0.42372181670800935,82.39715987299745,0.42412837870763875,0.38712601864337315,0.177844946835876,0.07921253739577594,0.9001961707657937,0.9183248111431884,0.41208103193037715,0.28402285425783247,0.9029361384410275,0.30581290720200416 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 3.65816914e-08 9.99999645e-01 -1.78366914e-08] [ 9.99999591e-01 -3.65816915e-08 -2.49909169e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.18981906502986,0.3829114267669344,0.42372181670800935,82.39715987299745,0.42412837870763875,0.38712601864337315,0.177844946835876,0.07921253739577594,0.9001961707657937,0.9183248111431884,0.41208103193037715,0.28402285425783247,0.9029361384410275,0.30581290720200416 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 0.0038861513790070636 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.2085,0.3829046,0.42369708,82.3888,0.42435272,0.61280308,0.8220999,0.92077191,0.59989499,0.58132844,0.58819243,0.7158665,0.09667075,0.6938313 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.73162e-05 1.06005e-06 -1.03414e-05] (Cartesian), [-1.32810130e-06 -9.38410740e-07 -1.69419277e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.208466681583861,0.3829034175436099,0.4236968169414262,82.38884290242147,0.5756474721366611,0.38719578548616895,0.8221000970719846,0.07922639560979383,0.9001038799835968,0.0813286315700327,0.4118058723378242,0.2841323682446202,0.09667094494459223,0.30616700560074595 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.37074121e-17 -5.64185076e-18] [ 0.00000000e+00 -1.00000000e+00 8.23593704e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.208466681583861,0.3829034175436099,0.4236968169414262,82.38884290242147,0.5756474721366611,0.38719578548616895,0.8221000970719846,0.07922639560979383,0.9001038799835968,0.0813286315700327,0.4118058723378242,0.2841323682446202,0.09667094494459223,0.30616700560074595 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 0.0038837997441966542 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.2278,0.38289124,0.4236565,82.3817,0.42457018,0.61272853,0.82204799,0.92075037,0.59998794,0.58096672,0.58846325,0.71575029,0.096273867,0.693467 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.33880e-05 -3.18277e-07 -1.16782e-05] (Cartesian), [-1.48943228e-06 -1.60628032e-06 -1.90203286e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.227751325319979,0.3828931036153006,0.4236557878519666,82.38165859708103,0.5754297621609545,0.38726992710721153,0.8220479277393576,0.07924773155602827,0.9000105109721266,0.08096666150746847,0.4115348446341518,0.28424815810614934,0.09627380868499805,0.3065311008180134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.54831179e-16 4.78947103e-18] [ 0.00000000e+00 -1.00000000e+00 -2.28775084e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.227751325319979,0.3828931036153006,0.4236557878519666,82.38165859708103,0.5754297621609545,0.38726992710721153,0.8220479277393576,0.07924773155602827,0.9000105109721266,0.08096666150746847,0.4115348446341518,0.28424815810614934,0.09627380868499805,0.3065311008180134 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 0.0038813381185580933 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.2477,0.38288285,0.42359819,82.3755,0.42478206,0.61264974,0.82200008,0.92073114,0.60008268,0.58058938,0.58874029,0.71562799,0.095872111,0.69310052 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46065e+01 -1.33343e-06 -3.18771e+00] (Cartesian), [-0.99999638 -0.99999687 -0.49999829] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.24771978034562,0.3828796167166237,0.4235981786691798,82.37549889806257,0.42478181869198217,0.3873536337035697,0.17799967733770317,0.07927056175576253,0.8999206998643425,0.919410378451947,0.4112614116764426,0.2843753822226871,0.9041276446716201,0.30690119050206865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-3.50976102e-07 9.99999512e-01 -4.71496312e-08] [ 1.00000003e+00 3.50976102e-07 2.16660108e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.24771978034562,0.3828796167166237,0.4235981786691798,82.37549889806257,0.42478181869198217,0.3873536337035697,0.17799967733770317,0.07927056175576253,0.8999206998643425,0.919410378451947,0.4112614116764426,0.2843753822226871,0.9041276446716201,0.30690119050206865 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 0.003878758501391991 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.2685,0.38285734,0.42352034,82.3704,0.4249891,0.61256589,0.8219564,0.92071565,0.60017929,0.58019521,0.58902563,0.71549877,0.095463986,0.69273185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60770e-01 -1.38204e-06 -2.99988e+00] (Cartesian), [-1.43671706e-06 -1.94269579e-06 -4.99998530e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.26845292136851,0.3828612901488349,0.4235219038528098,82.37040477438548,0.4249888485678245,0.6125642042573181,0.8219561439845565,0.9207171248202202,0.10017759939623261,0.08019495632555669,0.5890270981341073,0.7154970762074495,0.09546373274157162,0.6927333212198381 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.54001082e-18 6.26481758e-18] [ 0.00000000e+00 1.00000000e+00 6.26481758e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.26845292136851,0.3828612901488349,0.4235219038528098,82.37040477438548,0.4249888485678245,0.6125642042573181,0.8219561439845565,0.9207171248202202,0.10017759939623261,0.08019495632555669,0.5890270981341073,0.7154970762074495,0.09546373274157162,0.6927333212198381 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 0.0038760549406948817 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.29,0.38284115,0.42342897,82.3662,0.42519305,0.61247645,0.82191741,0.9207035,0.60027799,0.57978274,0.58931982,0.71536189,0.095047654,0.69235884 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14435 2.7354 -0.0965027] (Cartesian), [-1.00000481e+00 4.25332938e-06 -2.40715006e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.28999162444576,0.3828379020685887,0.4234273474949397,82.36617708862134,0.5748114834672189,0.6124761689004967,0.17808711773712468,0.9207010945398295,0.10027771553755516,0.9202217940106043,0.5893174153600866,0.7153616141719308,0.9049568777925193,0.6923564295323992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -8.64245576e-17 -1.10328172e-17] [ 0.00000000e+00 -1.00000000e+00 -2.49106050e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.28999162444576,0.3828379020685887,0.4234273474949397,82.36617708862134,0.5748114834672189,0.6124761689004967,0.17808711773712468,0.9207010945398295,0.10027771553755516,0.9202217940106043,0.5893174153600866,0.7153616141719308,0.9049568777925193,0.6923564295323992 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 0.0038732139883804655 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.3124,0.38280791,0.42331125,82.3629,0.42539443,0.61238048,0.82188381,0.92069573,0.60037893,0.57935045,0.58962425,0.71521635,0.094621546,0.691981 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46731e+01 4.41007e-07 -3.20101e+00] (Cartesian), [-1.0000001 -0.99999994 -0.49999606] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.312432962193936,0.38280782526673857,0.4233116349954708,82.36288511463333,0.4253945124238371,0.38761949784795124,0.17811627403817623,0.07930821357467344,0.8996210467608683,0.9206496302943199,0.4103796876082568,0.2847836329080917,0.9053785343936331,0.30802293732217323 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.15318275e-07 -1.00000003e+00 1.03709249e-08] [-1.00000035e+00 -2.15318275e-07 -3.18892313e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.312432962193936,0.38280782526673857,0.4233116349954708,82.36288511463333,0.4253945124238371,0.38761949784795124,0.17811627403817623,0.07930821357467344,0.8996210467608683,0.9206496302943199,0.4103796876082568,0.2847836329080917,0.9053785343936331,0.30802293732217323 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 0.003870225633496626 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.3359,0.38276634,0.42317538,82.3605,0.42559448,0.61227692,0.82185623,0.92069304,0.60048214,0.57889665,0.5899403,0.71506093,0.094183559,0.69159711 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.51582e-05 -1.09020e-06 -2.09423e-05] (Cartesian), [-6.84322906e-07 -1.08167452e-06 -3.44862000e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.335869472866545,0.38276935197073897,0.4231730701268734,82.36048178714238,0.5744053172109727,0.3877221923747054,0.8218560332494897,0.07930350887524051,0.899516975766903,0.07889644818237872,0.41005625367453513,0.2849381845300225,0.09418335995351948,0.3083994457085837 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.39707470e-16 1.45872181e-18] [ 0.00000000e+00 -1.00000000e+00 1.52042438e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.335869472866545,0.38276935197073897,0.4231730701268734,82.36048178714238,0.5744053172109727,0.3877221923747054,0.8218560332494897,0.07930350887524051,0.899516975766903,0.07889644818237872,0.41005625367453513,0.2849381845300225,0.09418335995351948,0.3083994457085837 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 0.00386707506234057 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.3604,0.38271914,0.4230105,82.3589,0.42579392,0.61216459,0.82183573,0.92069658,0.60058768,0.57841936,0.59026969,0.71489428,0.093731537,0.69120608 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.47223e+01 9.38512e-07 -3.20941e+00] (Cartesian), [-1.00000112 -1.00000077 -0.50000427] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.360412927127099,0.38272068823611444,0.42300897459789394,82.35892819506742,0.4257940876874472,0.3878344690574165,0.17816443883658262,0.07929915214620831,0.8994113792198084,0.9215808109062856,0.4097260413023651,0.2851047736966612,0.9062686338869156,0.30878964337279724 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-8.83119146e-07 9.99999270e-01 -9.07175188e-08] [ 1.00000059e+00 8.83119146e-07 8.25861559e-08] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.360412927127099,0.38272068823611444,0.42300897459789394,82.35892819506742,0.4257940876874472,0.3878344690574165,0.17816443883658262,0.07929915214620831,0.8994113792198084,0.9215808109062856,0.4097260413023651,0.2851047736966612,0.9062686338869156,0.30878964337279724 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 0.003863745681600093 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.3862,0.38265838,0.42281492,82.3582,0.4259938,0.61204197,0.82182343,0.92070728,0.60069554,0.5779166,0.59061359,0.71471462,0.093262921,0.6908067 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.55622 -2.7525 -3.11645] (Cartesian), [-1.14636800e-06 -9.99998497e-01 -4.99997978e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.386202104402336,0.382659338873468,0.4228158283306229,82.35823279236389,0.42599512260091255,0.38795820681535864,0.1781778979869754,0.07929474172161055,0.8993046417083677,0.9220847295256016,0.4093884313729179,0.2852855570817341,0.90673840417151,0.30919531942275835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.16111457e-08 1.00000014e+00 9.09247674e-09] [ 1.00000011e+00 -2.16111458e-08 4.85287559e-09] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.386202104402336,0.382659338873468,0.4228158283306229,82.35823279236389,0.42599512260091255,0.38795820681535864,0.1781778979869754,0.07929474172161055,0.8993046417083677,0.9220847295256016,0.4093884313729179,0.2852855570817341,0.90673840417151,0.30919531942275835 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 0.0038602182992047078 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.4134,0.38258149,0.42258593,82.3584,0.42619493,0.61190724,0.82182088,0.92072677,0.60080568,0.57738609,0.59097376,0.71451978,0.092774959,0.69039801 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.57042 -2.75715 -3.1204 ] (Cartesian), [-1.35355528e-06 -9.99998750e-01 -4.99991098e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.41340486984782,0.3825823534813534,0.4225891947375757,82.35835781278979,0.4261962285867572,0.38809271019268965,0.17818042151559557,0.07928212812756019,0.8991942682820073,0.9226152116072625,0.4090351396962977,0.28548016402130716,0.9072263423841233,0.3096108888564002 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.10381573e-16 -2.08276217e-17] [ 0.00000000e+00 1.00000000e+00 3.52244259e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.41340486984782,0.3825823534813534,0.4225891947375757,82.35835781278979,0.4261962285867572,0.38809271019268965,0.17818042151559557,0.07928212812756019,0.8991942682820073,0.9226152116072625,0.4090351396962977,0.28548016402130716,0.9072263423841233,0.3096108888564002 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 0.0038564700717793146 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.4422,0.38248328,0.42232485,82.3593,0.42639823,0.61175806,0.82183007,0.9207568,0.60091795,0.5768253,0.59135185,0.714307,0.092264221,0.68997882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48059e+01 1.73801e-06 -3.22111e+00] (Cartesian), [-0.99999934 -0.99999871 -0.50000178] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.44223079533911,0.3824857857379743,0.42232337462148734,82.35928324605753,0.4263985450952501,0.38824291861798343,0.17817024862846914,0.0792414247567863,0.8990830200571183,0.9231750172996779,0.40864637214277666,0.2856939709280806,0.907736093344594,0.3100193969412357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.08055873e-16 1.91259316e-17] [ 0.00000000e+00 -1.00000000e+00 -1.91162866e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.44223079533911,0.3824857857379743,0.42232337462148734,82.35928324605753,0.4263985450952501,0.38824291861798343,0.17817024862846914,0.0792414247567863,0.8990830200571183,0.9231750172996779,0.40864637214277666,0.2856939709280806,0.907736093344594,0.3100193969412357 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 0.003852473402969702 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.4729,0.3823629,0.42200941,82.361,0.42660499,0.61159133,0.82185349,0.92079977,0.60103206,0.57623119,0.59174996,0.71407265,0.091726341,0.68954799 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48372e+01 1.55011e-06 -3.22471e+00] (Cartesian), [-0.99999744 -0.99999688 -0.49999188] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.47294401637483,0.3823646695689022,0.42201089588783247,82.36097429672118,0.4266052739815739,0.3884115115392992,0.1781467948434593,0.07920834922845543,0.8989707772103113,0.9237690920731019,0.4082581637086229,0.2859301829668961,0.9082739386233012,0.31046012974292414 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-5.53562801e-08 -9.99999999e-01 -3.05934691e-09] [-9.99999917e-01 5.53562801e-08 7.77785160e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.47294401637483,0.3823646695689022,0.42201089588783247,82.36097429672118,0.4266052739815739,0.3884115115392992,0.1781467948434593,0.07920834922845543,0.8989707772103113,0.9237690920731019,0.4082581637086229,0.2859301829668961,0.9082739386233012,0.31046012974292414 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 0.003848190919722857 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.5059,0.38221,0.42164223,82.3634,0.42681575,0.61140311,0.82189524,0.92085845,0.60114729,0.57559962,0.59217069,0.7138121,0.091155841,0.68910365 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.25232 2.77215 -0.0960726] (Cartesian), [-9.99998257e-01 -2.62488111e-06 -1.37592263e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.505897606682122,0.3822117299100283,0.42164176287384897,82.3634343102777,0.573182067085598,0.3885964536738835,0.8218930608883466,0.07914017146133334,0.8988522681171447,0.07559743492383336,0.4078279309757291,0.2861874603065979,0.09115365697736877,0.31089497902880536 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 3.48972411e-17 -7.47554315e-18] [ 0.00000000e+00 1.00000000e+00 -5.36649243e-19] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.505897606682122,0.3822117299100283,0.42164176287384897,82.3634343102777,0.573182067085598,0.3885964536738835,0.8218930608883466,0.07914017146133334,0.8988522681171447,0.07559743492383336,0.4078279309757291,0.2861874603065979,0.09115365697736877,0.31089497902880536 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 0.0038435783404547354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.5416,0.38201436,0.42119849,82.3666,0.42703272,0.61118756,0.82195988,0.92093702,0.60126267,0.57492598,0.59261728,0.71351863,0.090544732,0.6886442 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66879e-01 1.11498e-06 -3.04038e+00] (Cartesian), [-1.94473451e-06 -1.54331107e-06 -4.99994287e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.541556530339058,0.3820176700485758,0.42120209695811217,82.3666348837718,0.42703292286216765,0.38881069293275994,0.1780403212299717,0.07906869395070903,0.8987355849143734,0.9250742210721254,0.4073884325639774,0.2864796283778226,0.9094554684369467,0.3113615163030081 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 7.46283446e-18 3.07408118e-17] [ 0.00000000e+00 -1.00000000e+00 -1.47297102e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.541556530339058,0.3820176700485758,0.42120209695811217,82.3666348837718,0.42703292286216765,0.38881069293275994,0.1780403212299717,0.07906869395070903,0.8987355849143734,0.9250742210721254,0.4073884325639774,0.2864796283778226,0.9094554684369467,0.3113615163030081 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 0.003838574222107906 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.5806,0.38176755,0.42066856,82.3706,0.42725728,0.61093643,0.82205534,0.9210407,0.60137627,0.57420325,0.59309408,0.71318285,0.089881881,0.6881668 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67532e-01 -2.41724e-08 -3.04468e+00] (Cartesian), [-4.19911787e-07 -4.28596898e-07 -4.99993314e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.580594012226864,0.3817677224569601,0.42067187058324435,82.37061546132986,0.4272572799343669,0.3890631454963298,0.17794465276569635,0.07896599027455276,0.8986233050417056,0.9257967447551914,0.40691260213359204,0.28681672935284963,0.9101181141853771,0.3118398813589687 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.80127922e-16 -1.09222662e-19] [ 0.00000000e+00 -1.00000000e+00 1.71003650e-17] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.580594012226864,0.3817677224569601,0.42067187058324435,82.37061546132986,0.4272572799343669,0.3890631454963298,0.17794465276569635,0.07896599027455276,0.8986233050417056,0.9257967447551914,0.40691260213359204,0.28681672935284963,0.9101181141853771,0.3118398813589687 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 0.0038328979756448167 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.6265,0.38134208,0.41995009,82.3702,0.42762081,0.61066104,0.82221646,0.92119363,0.60152179,0.57342799,0.59364778,0.7127917,0.089130182,0.68766586 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.68106 2.78885 -3.14346] (Cartesian), [-9.99996301e-01 -4.68799250e-06 -4.99992472e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.626502592154994,0.3813452153565167,0.41995276955347194,82.37023451945664,0.42761661297517484,0.6106605479099507,0.8222122669227396,0.9212011590838012,0.10152129409186839,0.07342380113098773,0.5936553063590726,0.7127912061865063,0.08912598842489781,0.6876733917619211 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 5.95577891e-07 -9.99999851e-01 4.15362999e-08] [-1.00000074e+00 -5.95577891e-07 -7.44313667e-08] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.626502592154994,0.3813452153565167,0.41995276955347194,82.37023451945664,0.42761661297517484,0.6106605479099507,0.8222122669227396,0.9212011590838012,0.10152129409186839,0.07342380113098773,0.5936553063590726,0.7127912061865063,0.08912598842489781,0.6876733917619211 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 0.003826399249567915 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.6839,0.3805869,0.41882606,82.3738,0.42829211,0.61040869,0.8225091,0.92148757,0.60177887,0.57266951,0.59429417,0.71234998,0.088456831,0.68738502 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.46827e+01 -1.29784e-06 -1.86577e-01] (Cartesian), [-9.99996948e-01 -9.99997413e-01 -1.44165819e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.683925622099945,0.38058886129407443,0.418824535219138,82.37379217328062,0.5717076605393276,0.3895941346757026,0.8225088711065545,0.07851098700022807,0.8982239450239924,0.07266928004067268,0.4057043835198715,0.2876528397781395,0.08845659900886435,0.31261354106945904 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.36080790e-16 -1.76427084e-18] [ 0.00000000e+00 1.00000000e+00 1.20770263e-18] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.683925622099945,0.38058886129407443,0.418824535219138,82.37379217328062,0.5717076605393276,0.3895941346757026,0.8225088711065545,0.07851098700022807,0.8982239450239924,0.07266928004067268,0.4057043835198715,0.2876528397781395,0.08845659900886435,0.31261354106945904 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 0.003819491931259635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.75,0.37964746,0.41721356,82.4169,0.42885215,0.61006461,0.82296181,0.92197026,0.60205841,0.57195904,0.59487163,0.71181355,0.088124596,0.68756521 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69206e-01 -2.78325e-07 -3.05470e+00] (Cartesian), [-8.05289699e-07 -9.04695160e-07 -4.99993827e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.749977278880332,0.37964756614591316,0.41721656830906834,82.41686502927266,0.42885210529444695,0.38993453981638604,0.17703813699404972,0.07803591142921773,0.8979407308128569,0.9280409113317244,0.40513454400267523,0.28818559985838865,0.9118753547564507,0.31244095884960044 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.84330552e-18 1.08081739e-17] [ 0.00000000e+00 -1.00000000e+00 -6.36538867e-18] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=14.749977278880332,0.37964756614591316,0.41721656830906834,82.41686502927266,0.42885210529444695,0.38993453981638604,0.17703813699404972,0.07803591142921773,0.8979407308128569,0.9280409113317244,0.40513454400267523,0.28818559985838865,0.9118753547564507,0.31244095884960044 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 0.003767127805152683 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.3016,0.3690333,0.39629189,82.9993,0.42493704,0.60602265,0.832526,0.92400262,0.60024181,0.56852755,0.59925121,0.70600226,0.085576322,0.69108971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.69659e-05 -1.25019e-07 -9.41608e-06] (Cartesian), [-1.01383431e-06 -1.05811387e-06 -1.55404970e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.301566442591469,0.3690343776376774,0.39629169033796824,82.99933767924587,0.5750629367864271,0.3939763091517947,0.8325259757396991,0.07599582717699982,0.8997571521704901,0.06852753047208929,0.4007472334301916,0.2939967047026488,0.08557630027160822,0.3089087311233767 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.20117624e-07 -1.00000058e+00 -3.88567595e-08] [-1.00000025e+00 2.20117624e-07 -1.42712782e-09] [ 0.00000000e+00 0.00000000e+00 -1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A2B5_mC28_15_f_e2f that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --params=15.301566442591469,0.3690343776376774,0.39629169033796824,82.99933767924587,0.5750629367864271,0.3939763091517947,0.8325259757396991,0.07599582717699982,0.8997571521704901,0.06852753047208929,0.4007472334301916,0.2939967047026488,0.08557630027160822,0.3089087311233767 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A2B5_mC28_15_f_e2f --parameter_symbols_only