INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.878526423815914,0.6352940849804394,0.8870972851757797,0.17929193373749597,0.6715743961945346,0.8770455702055185,0.6034487941318067,0.45653966176202454,0.4108482922612806 --webpage INFO:kim_tools.test_driver.core:The configuration you provided has a maximum force component 1.1826286041211054e-05 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=A3B7_hP20_186_c_b2c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.878526423815914,0.6352940849804394,0.8870972851757797,0.17929193373749597,0.6715743961945346,0.8770455702055185,0.6034487941318067,0.45653966176202454,0.4108482922612806 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003398767879301601 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8739,0.63518527,0.88731526,0.17932036,0.67158273,0.54346944,0.91081323,0.12295934,0.10340287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87388e+00 -1.15946e-06 -2.18310e+00] (Cartesian), [-0.99999064 -0.99999083 -0.49999894] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.873943676581071,0.6351825820413964,0.3873163203963639,0.8206797331500066,0.6715837915663352,0.45653066233639084,0.9108142916944024,0.8770407561732307,0.10340393501851763 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 6.52679824e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.873943676581071,0.6351825820413964,0.3873163203963639,0.8206797331500066,0.6715837915663352,0.45653066233639084,0.9108142916944024,0.8770407561732307,0.10340393501851763 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033988541233890964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8734,0.63517328,0.38734167,0.17932382,0.17158372,0.54347056,0.41080892,0.87704006,0.10339738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.28196e-06 -3.61761e-07 -2.18292e+00] (Cartesian), [-8.83567038e-07 -9.44341398e-07 -5.00008888e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.873385861578862,0.6351691122411286,0.3873327864017768,0.1793238501592472,0.1715748324393731,0.5434705886298563,0.41080003451545455,0.8770400944492499,0.10338848916144361 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.52415743e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.873385861578862,0.6351691122411286,0.3873327864017768,0.1793238501592472,0.1715748324393731,0.5434705886298563,0.41080003451545455,0.8770400944492499,0.10338848916144361 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033989504009867663 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8728,0.63515598,0.88737132,0.17932768,0.67158484,0.54347181,0.91080412,0.12296059,0.10339118 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.76314e-05 -1.05867e-06 -1.80251e-05] (Cartesian), [-2.47646875e-06 -2.65433713e-06 -4.12921392e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872760505697123,0.6351540759613569,0.8873671947628845,0.17932776426557287,0.6715807075173215,0.5434718954311544,0.9107999880603777,0.122960676333452,0.10338705310114271 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.83658125e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872760505697123,0.6351540759613569,0.8873671947628845,0.17932776426557287,0.6715807075173215,0.5434718954311544,0.9107999880603777,0.122960676333452,0.10338705310114271 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033990583511369654 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8721,0.63513337,0.3874045,0.179332,0.17158606,0.54347323,0.41079873,0.87703866,0.10338429 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.78641e-05 -9.93270e-07 -2.18235e+00] (Cartesian), [-2.51607760e-06 -2.68297507e-06 -4.99999872e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872059640839808,0.6351372578818908,0.38740462317089075,0.17933208613250354,0.17158618430887418,0.543473315752448,0.4107988603189028,0.8770387424371385,0.10338441821586031 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125053e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.872059640839808,0.6351372578818908,0.38740462317089075,0.17933208613250354,0.17158618430887418,0.543473315752448,0.4107988603189028,0.8770387424371385,0.10338441821586031 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003399178892421838 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8713,0.63511999,0.38744166,0.82066316,0.67158746,0.4565252,0.91079265,0.12296213,0.60337658 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.13230e-05 -6.16244e-07 -1.26978e-05] (Cartesian), [-1.59609569e-06 -1.69965395e-06 -2.90962128e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.871274360955508,0.63511844855203,0.8874387537627921,0.1793368947328697,0.6715845492385673,0.5434748498453135,0.9107897433927961,0.8770379259033919,0.6033736683563089 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.871274360955508,0.63511844855203,0.8874387537627921,0.1793368947328697,0.6715845492385673,0.5434748498453135,0.9107897433927961,0.8770379259033919,0.6033736683563089 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033993138002281344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8704,0.6351013,0.88748316,0.17934226,0.67158898,0.54347657,0.91078597,0.12296304,0.10336791 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.35160e-06 -9.44134e-08 -1.39545e-05] (Cartesian), [-3.34346214e-07 -3.50214182e-07 -3.19810108e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8703945298202145,0.6350975204487163,0.8874799604379677,0.17934227168110423,0.6715857852496794,0.5434765745954814,0.9107827686052672,0.1229630466587324,0.10336470997500768 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.32514008e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8703945298202145,0.6350975204487163,0.8874799604379677,0.17934227168110423,0.6715857852496794,0.5434765745954814,0.9107827686052672,0.1229630466587324,0.10336470997500768 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033994646189689413 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8694,0.6350773,0.38752975,0.17934833,0.17159072,0.54347855,0.41077822,0.87703598,0.1033584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86940e+00 -2.59067e-07 -7.93943e-06] (Cartesian), [-9.99998632e-01 -9.99998675e-01 -1.81989194e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.869409248317608,0.6350739967488489,0.8875279267865714,0.8206516897559081,0.171588896711671,0.4565214678854477,0.41077639585745085,0.12296404456904582,0.1033565765084119 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.20969804e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.869409248317608,0.6350739967488489,0.8875279267865714,0.8206516897559081,0.171588896711671,0.4565214678854477,0.41077639585745085,0.12296404456904582,0.1033565765084119 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003399633064009936 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8683,0.63504797,0.38758177,0.82064488,0.67159263,0.45651923,0.91076964,0.12296511,0.60334771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86830e+00 -1.50143e-07 -2.18085e+00] (Cartesian), [-0.99999913 -0.99999915 -0.49999968] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.868305912453935,0.6350478339233311,0.38758209416402956,0.8206448926349165,0.6715929536430449,0.45651923961997926,0.910769961782923,0.12296512552423833,0.6033480311902304 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.35873221e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.868305912453935,0.6350478339233311,0.38758209416402956,0.8206448926349165,0.6715929536430449,0.45651923961997926,0.910769961782923,0.12296512552423833,0.6033480311902304 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003399821161809305 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8671,0.63501332,0.88763993,0.17936271,0.67159476,0.54348327,0.91076002,0.12296632,0.10333582 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.29469e-05 -7.30633e-07 -4.36069e+00] (Cartesian), [-1.82393181e-06 -1.94678802e-06 -9.99993541e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.86707079654656,0.6350186703020947,0.8876463877282164,0.1793627724351045,0.6716012156222231,0.5434833271013945,0.9107664832869875,0.12296638622041609,0.10334227965838272 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.86707079654656,0.6350186703020947,0.8876463877282164,0.1793627724351045,0.6716012156222231,0.5434833271013945,0.9107664832869875,0.12296638622041609,0.10334227965838272 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034000312351168543 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8657,0.63498259,0.88770489,0.17937121,0.67159711,0.54348606,0.9107493,0.12296766,0.10332253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.16308e-06 -3.19528e-07 -4.35959e+00] (Cartesian), [-7.25142197e-07 -7.78881768e-07 -9.99993669e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.865688475900629,0.6349862243460945,0.887711218242786,0.17937123464985108,0.6716034427410427,0.5434860831048622,0.9107556347601182,0.12296768567351724,0.10332886567709498 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.11222466e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.865688475900629,0.6349862243460945,0.887711218242786,0.17937123464985108,0.6716034427410427,0.5434860831048622,0.9107556347601182,0.12296768567351724,0.10332886567709498 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034002652414787966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8641,0.63495578,0.88777743,0.17938069,0.67159972,0.54348918,0.91073722,0.12296912,0.10330782 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86408e+00 -1.02673e-06 -2.17921e+00] (Cartesian), [-0.99999084 -0.99999102 -0.5000037 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.864142255646818,0.634950087413011,0.3877737268897259,0.8206194004340933,0.6715960203862619,0.45651090341143663,0.9107335198361957,0.877030962391799,0.10330411978277665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.864142255646818,0.634950087413011,0.3877737268897259,0.8206194004340933,0.6715960203862619,0.45651090341143663,0.9107335198361957,0.877030962391799,0.10330411978277665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034005258156114006 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8624,0.63490907,0.88785848,0.17939126,0.67160263,0.54349268,0.91072351,0.12297071,0.1032916 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.86239e+00 -3.88048e-07 -2.17849e+00] (Cartesian), [-0.99999655 -0.99999662 -0.49999612] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.862413440373974,0.6349098363359776,0.38786236077010683,0.820608768782069,0.6716065097777104,0.4565073500474982,0.910727391964647,0.8770293239603748,0.10329548281058232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.862413440373974,0.6349098363359776,0.38786236077010683,0.820608768782069,0.6716065097777104,0.4565073500474982,0.910727391964647,0.8770293239603748,0.10329548281058232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034008156339056803 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8605,0.63486626,0.88794893,0.17940306,0.67160581,0.54349662,0.91070831,0.12297246,0.10327349 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.74949e-06 -5.40953e-07 -8.90146e-06] (Cartesian), [-1.22982212e-06 -1.32087095e-06 -2.04373748e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.860480468661339,0.6348653192090935,0.8879468839602187,0.17940310185431851,0.6716037633049374,0.5434966679287256,0.9107062631429057,0.12297250494951537,0.10327144408669953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.0000000e+00 5.0759442e-17 0.0000000e+00] [0.0000000e+00 1.0000000e+00 0.0000000e+00] [0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.860480468661339,0.6348653192090935,0.8879468839602187,0.17940310185431851,0.6716037633049374,0.5434966679287256,0.9107062631429057,0.12297250494951537,0.10327144408669953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034011388813976183 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8583,0.63482204,0.88804954,0.17941624,0.67160939,0.54350101,0.91069108,0.12297434,0.1032536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85829e+00 -6.09048e-07 -2.17691e+00] (Cartesian), [-0.99999527 -0.99999537 -0.50000575] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.858322084127996,0.6348156175738089,0.38804379535782507,0.8205838073608066,0.6716036432215093,0.45649904600438673,0.9106853329112596,0.8770257115961033,0.1032478508301029 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.42544545e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.858322084127996,0.6348156175738089,0.38804379535782507,0.8205838073608066,0.6716036432215093,0.45649904600438673,0.9106853329112596,0.8770257115961033,0.1032478508301029 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034014977412190647 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8559,0.63476713,0.88816165,0.17943093,0.67161331,0.54350593,0.9106718,0.12297639,0.10323158 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85589e+00 -2.92062e-07 -2.17597e+00] (Cartesian), [-0.99999681 -0.99999686 -0.50000882] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.855911708753591,0.6347606819500485,0.38815282229831904,0.8205690951315718,0.6716044868181288,0.4564940899263864,0.9106629772489323,0.8770236394162058,0.103222756921169 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -5.1676109e-17 0.0000000e+00] [ 0.0000000e+00 -1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.855911708753591,0.6347606819500485,0.38815282229831904,0.8205690951315718,0.6716044868181288,0.4564940899263864,0.9106629772489323,0.8770236394162058,0.103222756921169 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034018957439625056 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8532,0.6346962,0.88828644,0.17944727,0.6716176,0.54351143,0.91065027,0.1229786,0.10320723 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85319e+00 -5.70865e-07 -2.17483e+00] (Cartesian), [-0.99999534 -0.99999544 -0.4999908 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8532216028633375,0.6347000477529646,0.38829564566289765,0.8205527764121175,0.6716268070796518,0.4564886159118603,0.9106594731966893,0.8770214527336248,0.10321643210451459 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8532216028633375,0.6347000477529646,0.38829564566289765,0.8205527764121175,0.6716268070796518,0.4564886159118603,0.9106594731966893,0.8770214527336248,0.10321643210451459 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003402336980503688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8502,0.6346384,0.38842514,0.17946546,0.17162233,0.54351758,0.41062608,0.87701904,0.10318046 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.85019e+00 -5.23453e-07 -1.06593e-05] (Cartesian), [-9.99995306e-01 -9.99995394e-01 -2.45189206e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.85022185184695,0.6346330744087236,0.8884226842091967,0.8205345869966164,0.17161987340339424,0.4564824592295509,0.41062362787495177,0.12298100509517641,0.10317800865794302 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.28587875e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.85022185184695,0.6346330744087236,0.8884226842091967,0.8205345869966164,0.17161987340339424,0.4564824592295509,0.41062362787495177,0.12298100509517641,0.10317800865794302 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003402825305203207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8469,0.63456455,0.38857918,0.82051433,0.67162746,0.45647555,0.91059911,0.12298351,0.60315095 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.57304e-06 -5.75197e-07 -2.29859e-05] (Cartesian), [-1.34965879e-06 -1.44666362e-06 -5.29049836e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.846878558074376,0.6345594323313543,0.8885738878099894,0.1794857161692269,0.6716221672821354,0.543524494353146,0.9105938167201093,0.87701654254575,0.6031456627127683 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.37976612e-19 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.846878558074376,0.6345594323313543,0.8885738878099894,0.1794857161692269,0.6716221672821354,0.543524494353146,0.9105938167201093,0.87701654254575,0.6031456627127683 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034033650248886946 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8432,0.63446925,0.38874997,0.17950811,0.17163313,0.54353212,0.41056867,0.87701385,0.1031188 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.92052e-05 -1.06117e-06 -2.17088e+00] (Cartesian), [-2.71695277e-06 -2.89601247e-06 -4.99991427e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.843156581979704,0.634478313011372,0.3887585381711096,0.17950820361078784,0.17164169790343964,0.5435322047311919,0.4105772382574342,0.8770139411571649,0.10312737160123442 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -3.33685493e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.843156581979704,0.634478313011372,0.3887585381711096,0.17950820361078784,0.17164169790343964,0.5435322047311919,0.4105772382574342,0.8770139411571649,0.10312737160123442 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034039607922944958 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.839,0.63439099,0.3889392,0.820467,0.67163933,0.45645931,0.91053462,0.12298894,0.60308356 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83899e+00 -4.17067e-07 -2.16930e+00] (Cartesian), [-0.99999614 -0.99999621 -0.50000016] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.839016185737362,0.634389287659019,0.3889390387326084,0.8204670349474864,0.6716391709710958,0.4564593468912522,0.9105344614475042,0.12298897408592946,0.6030833969512561 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.58052053e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.839016185737362,0.634389287659019,0.3889390387326084,0.8204670349474864,0.6716391709710958,0.4564593468912522,0.9105344614475042,0.12298897408592946,0.6030833969512561 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034046164422815574 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8344,0.63429123,0.8891485,0.17956055,0.6716461,0.54355028,0.91049631,0.1229918,0.10304533 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.83439e+00 -3.92160e-07 -2.16749e+00] (Cartesian), [-0.99999635 -0.99999641 -0.49999608] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.834414731809428,0.6342919161662268,0.38915242779592285,0.8204394818593697,0.6716500281186482,0.4564497566949702,0.9105002300595428,0.8770082294393874,0.10304925491786276 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.834414731809428,0.6342919161662268,0.38915242779592285,0.8204394818593697,0.6716500281186482,0.4564497566949702,0.9105002300595428,0.8770082294393874,0.10304925491786276 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034053365347666118 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8293,0.6341792,0.88937967,0.17959099,0.67165354,0.54356097,0.91045315,0.12299471,0.10300399 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82930e+00 -2.00454e-07 -2.16548e+00] (Cartesian), [-0.99999908 -0.99999911 -0.49998983] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.829306194100435,0.6341856601718412,0.3893898342533535,0.8204090234193504,0.6716637063568662,0.456439051894782,0.910463320804733,0.8770053080159099,0.10301415843269868 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.35551855e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.829306194100435,0.6341856601718412,0.3893898342533535,0.8204090234193504,0.6716637063568662,0.456439051894782,0.910463320804733,0.8770053080159099,0.10301415843269868 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034061268025711343 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8236,0.63407879,0.88963452,0.17962464,0.67166163,0.54357288,0.91040485,0.12299763,0.10295926 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.82358e+00 -1.03692e-06 -2.16337e+00] (Cartesian), [-0.99999088 -0.99999105 -0.50000841] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8236416364043295,0.6340701152716848,0.38962610794770214,0.8203754503818845,0.6716532173807881,0.4564272116487029,0.9103964452911826,0.8770024594366964,0.10295085086270062 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.03916625e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8236416364043295,0.6340701152716848,0.38962610794770214,0.8203754503818845,0.6716532173807881,0.4564272116487029,0.9103964452911826,0.8770024594366964,0.10295085086270062 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034069913689967436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8174,0.63393669,0.38991498,0.17966172,0.17167047,0.54358614,0.41035061,0.87699952,0.10291117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40061e-05 -7.74875e-07 -2.16088e+00] (Cartesian), [-1.98885039e-06 -2.12009584e-06 -4.99991216e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.817368340036065,0.6339449048346439,0.3899237667422075,0.17966178887478113,0.1716792503952962,0.5435862056358328,0.41035939629406304,0.8769995864037705,0.10291995442489377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.00607305e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.817368340036065,0.6339449048346439,0.3899237667422075,0.17966178887478113,0.1716792503952962,0.5435862056358328,0.41035939629406304,0.8769995864037705,0.10291995442489377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003407934657171597 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8104,0.63381006,0.89022309,0.17970253,0.67168012,0.54360088,0.9102897,0.12300318,0.10285973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.81039e+00 -7.40765e-07 -2.15824e+00] (Cartesian), [-0.99999404 -0.99999417 -0.49999567] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.810430165545814,0.6338098012300808,0.39022742226545226,0.8202975357809057,0.6716844550683383,0.4563991803706254,0.9102940276394103,0.8769968842729651,0.10286405745576621 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.810430165545814,0.6338098012300808,0.39022742226545226,0.8202975357809057,0.6716844550683383,0.4563991803706254,0.9102940276394103,0.8769968842729651,0.10286405745576621 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034089615103235216 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8028,0.63366555,0.89056074,0.17974736,0.67169076,0.54361731,0.91022128,0.1230056,0.10280497 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40329e-05 -7.99828e-07 -1.24532e-05] (Cartesian), [-1.99494064e-06 -2.13070328e-06 -2.88892204e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.80276838105371,0.6336646149466867,0.8905578534244072,0.17974742913215677,0.6716878661306407,0.5436173792625567,0.910218386322641,0.12300567280557838,0.10280207764465987 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.23246862e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.80276838105371,0.6336646149466867,0.8905578534244072,0.17974742913215677,0.6716878661306407,0.5436173792625567,0.910218386322641,0.12300567280557838,0.10280207764465987 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034100757876155256 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7943,0.63351633,0.89093006,0.17979652,0.67170246,0.54363552,0.91014437,0.12300764,0.10274706 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.79429e+00 -5.35026e-07 -2.15217e+00] (Cartesian), [-0.99999548 -0.99999557 -0.50000857] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.794320412141293,0.6335094556396432,0.3909214858733665,0.8202035247587176,0.6716938939380701,0.4563645239138138,0.9101357976592361,0.8769924085348034,0.10273849109081912 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.67592096e-16 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.794320412141293,0.6335094556396432,0.3909214858733665,0.8202035247587176,0.6716938939380701,0.4563645239138138,0.9101357976592361,0.8769924085348034,0.10273849109081912 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034112810318740337 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.785,0.63335298,0.89133302,0.17985029,0.67171548,0.54365574,0.91005788,0.12300911,0.10268621 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.78499e+00 -6.12040e-07 -2.14867e+00] (Cartesian), [-0.99999525 -0.99999535 -0.50000972] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.785021898638814,0.6333445186812272,0.39132329538778476,0.8201497581707916,0.671705756557148,0.45634430878097026,0.910048154743192,0.8769909456702577,0.10267648853409517 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.17478195e-19 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.785021898638814,0.6333445186812272,0.39132329538778476,0.8201497581707916,0.671705756557148,0.45634430878097026,0.910048154743192,0.8769909456702577,0.10267648853409517 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034125804670229716 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7748,0.63316998,0.39177158,0.17990904,0.17173004,0.54367804,0.40996062,0.87699019,0.10262272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.77480e+00 -9.48393e-08 -4.28960e+00] (Cartesian), [-0.99999948 -0.9999995 -0.99999834] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.774803457321845,0.6331707132515094,0.8917732459495578,0.8200909676315735,0.1717317062698731,0.4563219714866177,0.4099622876319384,0.12300981983024273,0.10262438122114825 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.30420128e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.774803457321845,0.6331707132515094,0.8917732459495578,0.8200909676315735,0.1717317062698731,0.4563219714866177,0.4099622876319384,0.12300981983024273,0.10262438122114825 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003413979223431252 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7636,0.63299131,0.39224763,0.17997302,0.17174668,0.54370329,0.40985064,0.87699043,0.10255738 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.76360e+00 -2.14253e-07 -1.20489e-05] (Cartesian), [-9.99998777e-01 -9.99998813e-01 -2.81432547e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.76360815150193,0.6329867802164387,0.8922448149562663,0.8200269980617315,0.1717438663879669,0.456296732296656,0.40984783018679494,0.12300958904392578,0.10255456166780652 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.60297059e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.76360815150193,0.6329867802164387,0.8922448149562663,0.8200269980617315,0.1717438663879669,0.456296732296656,0.40984783018679494,0.12300958904392578,0.10255456166780652 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034154818146329927 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7514,0.63278727,0.39276255,0.81995749,0.67176627,0.45626763,0.90972589,0.1230081,0.6024909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10963e-05 -6.86879e-07 -4.27219e+00] (Cartesian), [-1.58482233e-06 -1.70230055e-06 -9.99993810e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.751375233414222,0.6327920307358655,0.892768744797809,0.18004256510361785,0.671772457016812,0.5437324298263274,0.9097320836026739,0.8769919543452338,0.6024970881305451 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.90993533e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.751375233414222,0.6327920307358655,0.892768744797809,0.18004256510361785,0.671772457016812,0.5437324298263274,0.9097320836026739,0.8769919543452338,0.6024970881305451 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034170907957951865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.738,0.63259127,0.89331789,0.18011779,0.67178956,0.54376594,0.90958371,0.12300512,0.10242468 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.73798e+00 -1.07356e-06 -2.13120e+00] (Cartesian), [-0.99999066 -0.99999084 -0.50000064] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.738042319619173,0.6325864962886735,0.3933172559875002,0.8198823045803925,0.6717889248806077,0.4562341523119772,0.9095830722398399,0.8769949715133276,0.10242404365359192 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.42521126e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.738042319619173,0.6325864962886735,0.3933172559875002,0.8198823045803925,0.6717889248806077,0.4562341523119772,0.9095830722398399,0.8769949715133276,0.10242404365359192 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003418808911717476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7235,0.63237897,0.39391491,0.18019926,0.17181746,0.54380455,0.40942176,0.87699968,0.10235972 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.72348e+00 -1.06953e-06 -1.12306e-05] (Cartesian), [-9.99990650e-01 -9.99990833e-01 -2.64139020e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.723542250751049,0.6323714567613575,0.8939122656912506,0.8198008348863011,0.17181481673326182,0.456195541940452,0.4094191197981947,0.12300041107773234,0.10235708125035026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.06103056e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.723542250751049,0.6323714567613575,0.8939122656912506,0.8198008348863011,0.17181481673326182,0.456195541940452,0.4094191197981947,0.12300041107773234,0.10235708125035026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003420637222371959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.7078,0.63214467,0.39455457,0.81971272,0.67185135,0.45615116,0.90923688,0.12299327,0.60229749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.70780e+00 -2.32466e-07 -2.12013e+00] (Cartesian), [-0.99999867 -0.99999871 -0.49999149] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.707808759329922,0.6321486342954115,0.3945630773846456,0.8197127397751938,0.671859854957451,0.4561511752784741,0.9092453866984098,0.12299328886048375,0.6023060007119798 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.88035959e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.707808759329922,0.6321486342954115,0.3945630773846456,0.8197127397751938,0.671859854957451,0.4561511752784741,0.9092453866984098,0.12299328886048375,0.6023060007119798 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003422577159326003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6908,0.63191248,0.39523631,0.8196177,0.67189309,0.45610161,0.90902519,0.12298347,0.60224019 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.91534e-06 -3.93525e-07 -4.22798e+00] (Cartesian), [-9.99604504e-07 -1.06751934e-06 -9.99985816e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.690784415668735,0.6319199224995182,0.8952504982440466,0.1803823353835737,0.6719072766801286,0.5438984192062285,0.9090393705267794,0.877016563836591,0.6022543768173403 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.690784415668735,0.6319199224995182,0.8952504982440466,0.1803823353835737,0.6719072766801286,0.5438984192062285,0.9090393705267794,0.877016563836591,0.6022543768173403 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034246515409046972 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6725,0.63168228,0.39595375,0.18048503,0.17194435,0.54394994,0.40878211,0.87702688,0.10219287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.64112e-05 -9.66431e-07 -2.10746e+00] (Cartesian), [-2.37591882e-06 -2.54316417e-06 -5.00005653e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.672463156759745,0.6316816211543883,0.3959480989671942,0.1804851141643511,0.17193869351587798,0.5439500191752221,0.4087764548561301,0.8770269627404936,0.10218721855150248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 2.97552913e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.672463156759745,0.6316816211543883,0.3959480989671942,0.1804851141643511,0.17193869351587798,0.5439500191752221,0.4087764548561301,0.8770269627404936,0.10218721855150248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034268763794816984 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6528,0.63143338,0.39670314,0.18059591,0.17200614,0.54400319,0.40850255,0.87703512,0.10216084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.65279e+00 -5.25584e-07 -4.20080e+00] (Cartesian), [-0.99999537 -0.99999546 -0.99999893] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.652820532300364,0.6314321087214397,0.8967042100155802,0.819404137213391,0.172007205925377,0.45599685131192746,0.40850362556035313,0.12296492643301647,0.10216191170639943 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.24565646e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.652820532300364,0.6314321087214397,0.8967042100155802,0.819404137213391,0.172007205925377,0.45599685131192746,0.40850362556035313,0.12296492643301647,0.10216191170639943 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003429234098798526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6318,0.6311861,0.89749131,0.18071459,0.67207978,0.54405733,0.90819219,0.12295695,0.10213483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.63179e+00 -2.64781e-07 -2.09296e+00] (Cartesian), [-0.99999665 -0.9999967 -0.50000487] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.631812066223182,0.6311818250527806,0.39748644066333894,0.8192854379417457,0.6720749116288098,0.45594269057537246,0.90818732586665,0.8770430766851214,0.10212996543612785 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.21159195e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.631812066223182,0.6311818250527806,0.39748644066333894,0.8192854379417457,0.6720749116288098,0.45594269057537246,0.90818732586665,0.8770430766851214,0.10212996543612785 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034316823254570456 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.6094,0.63094986,0.39833568,0.8191602,0.67216655,0.45588945,0.90786984,0.12294445,0.60208895 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.12345e-06 -2.55636e-07 -4.17020e+00] (Cartesian), [-6.01546891e-07 -6.46208046e-07 -9.99998353e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.609390798301056,0.6309517768001367,0.898337325019575,0.1808398214678725,0.672168201489276,0.5441105759398475,0.9078714909921619,0.8770555676758711,0.6020905996977208 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.609390798301056,0.6309517768001367,0.898337325019575,0.1808398214678725,0.672168201489276,0.5441105759398475,0.9078714909921619,0.8770555676758711,0.6020905996977208 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00343421546787241 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5855,0.63074937,0.8992407,0.18097203,0.67226956,0.54416193,0.90753556,0.12292633,0.10201855 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.58550e+00 -2.73397e-07 -2.07689e+00] (Cartesian), [-0.99999837 -0.99999842 -0.49999404] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.585510560667794,0.6307528449718057,0.3992466609879961,0.8190279948336612,0.6722755223299752,0.45583809878705356,0.9075415241208133,0.877073697029781,0.10202451411018565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.585510560667794,0.6307528449718057,0.3992466609879961,0.8190279948336612,0.6722755223299752,0.45583809878705356,0.9075415241208133,0.877073697029781,0.10202451411018565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034368286363395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5601,0.63060014,0.40020994,0.18111193,0.17239227,0.54421043,0.40718781,0.87709834,0.10192052 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.56009e+00 -7.65082e-07 -1.76248e-06] (Cartesian), [-9.99994084e-01 -9.99994219e-01 -4.26049513e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.560128367878744,0.6305968347493156,0.9002095120837632,0.8188881372684017,0.1723918401372715,0.45578964070756156,0.40718738561279944,0.12290172475084668,0.10192009436986371 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.560128367878744,0.6305968347493156,0.9002095120837632,0.8188881372684017,0.1723918401372715,0.45578964070756156,0.40718738561279944,0.12290172475084668,0.10192009436986371 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003439516599920275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5332,0.63050266,0.90125548,0.81873941,0.1725378,0.45574543,0.40682162,0.12286947,0.10179266 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.53320e+00 4.85808e-09 -1.16906e-05] (Cartesian), [-9.99999967e-01 -9.99999966e-01 -2.83809243e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.53320021660826,0.630498849968399,0.9012526402929497,0.8187394105181848,0.17253496350995734,0.45574542568142057,0.40681878391109194,0.12286946917314714,0.10178982315278318 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.53320021660826,0.630498849968399,0.9012526402929497,0.8187394105181848,0.17253496350995734,0.45574542568142057,0.40681878391109194,0.12286946917314714,0.10178982315278318 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034422762437672783 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5047,0.6304672,0.90238599,0.18141907,0.67270853,0.54429305,0.90642979,0.12282946,0.10163692 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.75371e-07 -1.80623e-08 -4.10099e+00] (Cartesian), [-4.07309716e-08 -4.39373531e-08 -9.99991874e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5046993897855305,0.6304708455003429,0.9023941171680814,0.18141907147374348,0.6727166580743851,0.5442930563487454,0.9064379177129505,0.12282946379347183,0.101645048728358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.5046993897855305,0.6304708455003429,0.9023941171680814,0.18141907147374348,0.6727166580743851,0.5442930563487454,0.9064379177129505,0.12282946379347183,0.101645048728358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003445095401397306 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4746,0.63052544,0.40359987,0.18158764,0.1729045,0.54432487,0.40600621,0.87721642,0.10145991 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.47459e+00 -6.07435e-07 -4.08240e+00] (Cartesian), [-0.99999501 -0.99999512 -0.99999982] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.474621959225808,0.6305234129617951,0.9036000472885326,0.8184124135660558,0.1729046839126105,0.45567518042989785,0.4060063889421257,0.1227836378375826,0.10146008946656049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.474621959225808,0.6305234129617951,0.9036000472885326,0.8184124135660558,0.1729046839126105,0.45567518042989785,0.4060063889421257,0.1227836378375826,0.10146008946656049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034478135765749506 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4429,0.63072529,0.40480471,0.81823853,0.67312402,0.45565763,0.90557635,0.12274129,0.60126864 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.15058e-07 -5.23328e-08 -2.25759e-06] (Cartesian), [-1.37336281e-07 -1.46715401e-07 -5.55551014e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.442897938963562,0.6307247548810307,0.9048041564383293,0.18176147508014748,0.6731234665314725,0.5443423767970275,0.9055757937629425,0.8772587165145665,0.6012680800356689 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.442897938963562,0.6307247548810307,0.9048041564383293,0.18176147508014748,0.6731234665314725,0.5443423767970275,0.9055757937629425,0.8772587165145665,0.6012680800356689 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003450332604266286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4095,0.63109447,0.90593372,0.18193639,0.67336437,0.54434193,0.90515182,0.12270793,0.10107648 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.40948e+00 -1.35548e-06 -2.02248e+00] (Cartesian), [-0.99998913 -0.99998937 -0.49998991] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4095489038823334,0.6310961541619258,0.4059438099600299,0.8180637318349668,0.6733744688517735,0.45565819536422786,0.905161913088389,0.8772921954202147,0.10108657314907088 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.4095489038823334,0.6310961541619258,0.4059438099600299,0.8180637318349668,0.6733744688517735,0.45565819536422786,0.905161913088389,0.8772921954202147,0.10108657314907088 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003452666300175868 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3748,0.63159629,0.9069561,0.18211202,0.67363074,0.54432727,0.90470582,0.12267999,0.10091532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.37480e+00 8.54163e-09 -2.01315e+00] (Cartesian), [-0.99999995 -0.99999994 -0.49999892] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.374800351220385,0.6315976109221957,0.406957180341883,0.8178879808845703,0.673631815981572,0.45567273342741466,0.9047068969011687,0.8773200060423099,0.10091639434648503 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.374800351220385,0.6315976109221957,0.406957180341883,0.8178879808845703,0.673631815981572,0.45567273342741466,0.9047068969011687,0.8773200060423099,0.10091639434648503 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034548455026422674 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3389,0.63219171,0.90784382,0.18228888,0.67393302,0.5443033,0.90420825,0.12265217,0.1008147 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.62892e-06 -1.48096e-07 -1.21418e-05] (Cartesian), [-2.43483502e-07 -2.70460836e-07 -3.02986432e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.338896568967592,0.6321879726410697,0.9078407929322987,0.18228888873845087,0.673929987012442,0.5443033148859944,0.9042052223858463,0.1226521874131096,0.10081167105612421 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.338896568967592,0.6321879726410697,0.9078407929322987,0.18228888873845087,0.673929987012442,0.5443033148859944,0.9042052223858463,0.1226521874131096,0.10081167105612421 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034568644129184148 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.3019,0.63285676,0.90860107,0.18246569,0.67427026,0.54427135,0.90366032,0.12262494,0.10077297 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.30190e+00 -6.94862e-08 -1.99409e+00] (Cartesian), [-0.99999967 -0.99999968 -0.49999439] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.301902054330833,0.632860483514888,0.40860668447094595,0.8175343152916368,0.6742758756099736,0.4557286604410299,0.9036659388666808,0.8773750635006972,0.10077858225572811 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.301902054330833,0.632860483514888,0.40860668447094595,0.8175343152916368,0.6742758756099736,0.4557286604410299,0.9036659388666808,0.8773750635006972,0.10077858225572811 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034587225469345072 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.2639,0.63359888,0.90923664,0.18264078,0.67463888,0.54423285,0.90307121,0.12259865,0.10078161 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27330e-06 -8.55858e-08 -3.96879e+00] (Cartesian), [-1.95387469e-07 -2.11164543e-07 -9.99989528e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.263897187359779,0.6336041995261108,0.9092471122385728,0.18264078732825903,0.6746493520716577,0.5442328584084121,0.9030816820117469,0.12259866173790149,0.1007920809168179 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.263897187359779,0.6336041995261108,0.9092471122385728,0.18264078732825903,0.6746493520716577,0.5442328584084121,0.9030816820117469,0.12259866173790149,0.1007920809168179 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034604282965019903 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.225,0.63439357,0.40976366,0.18281199,0.17503162,0.54418965,0.40245871,0.87742637,0.10082569 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.62579e-06 -2.53535e-07 -1.97453e+00] (Cartesian), [-7.19585387e-07 -7.66614703e-07 -4.99990235e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.224989533354985,0.6344006053713959,0.4097734261484476,0.18281201758488008,0.1750413806497706,0.5441896740243757,0.4024684794817608,0.8774263912924104,0.10083545953410633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.224989533354985,0.6344006053713959,0.4097734261484476,0.18281201758488008,0.1750413806497706,0.5441896740243757,0.4024684794817608,0.8774263912924104,0.10083545953410633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003461999228304804 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1853,0.63523192,0.91019802,0.18297686,0.67543764,0.54414401,0.90184741,0.12255027,0.10088619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.18529e+00 -3.36780e-07 -1.96457e+00] (Cartesian), [-0.99999641 -0.99999648 -0.50001101] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.185311983604354,0.6352231671879915,0.41018700658304663,0.8170231719450952,0.6754266299308263,0.45585602292084515,0.9018363962503639,0.8774497587727416,0.10087517667740453 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.185311983604354,0.6352231671879915,0.41018700658304663,0.8170231719450952,0.6754266299308263,0.45585602292084515,0.9018363962503639,0.8774497587727416,0.10087517667740453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003463457609447263 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.145,0.63604557,0.91055547,0.18313278,0.67584364,0.54409837,0.90126416,0.12252904,0.1009443 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.14499e+00 -4.23803e-07 -1.95426e+00] (Cartesian), [-0.99999621 -0.99999629 -0.50000634] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.145013055343753,0.6360394089446187,0.41054912913420605,0.8168672551959126,0.6758372994672177,0.45590166484875916,0.9012578192466736,0.8774709979056652,0.10093796247566633 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125053e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.145013055343753,0.6360394089446187,0.41054912913420605,0.8168672551959126,0.6758372994672177,0.45590166484875916,0.9012578192466736,0.8774709979056652,0.10093796247566633 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00346476040489424 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.1042,0.63682383,0.91084676,0.18327424,0.67623543,0.54405505,0.90073357,0.1225103,0.10098599 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.55342e-06 -6.98790e-08 -1.74566e-06] (Cartesian), [-2.47874616e-07 -2.61093279e-07 -4.49067897e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.10419641903831,0.6368236030847341,0.9108463070698205,0.1832742497600005,0.6762349848481994,0.5440550528055714,0.9007331217582819,0.12251030615108044,0.10098553845682656 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.10419641903831,0.6368236030847341,0.9108463070698205,0.1832742497600005,0.6762349848481994,0.5440550528055714,0.9007331217582819,0.12251030615108044,0.10098553845682656 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003465879896896366 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.063,0.63753917,0.91107931,0.18339717,0.67660031,0.54401587,0.90027309,0.12249432,0.10100407 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.62903e-05 -1.07448e-06 -3.86538e+00] (Cartesian), [-2.58453602e-06 -2.78917235e-06 -9.99983938e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.062963926898069,0.6375499067936473,0.9110953745162682,0.1833972693520505,0.6766163711579691,0.544015975506568,0.9002891547572907,0.12249442238050023,0.10102013334874504 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -4.9452896e-17 0.0000000e+00] [ 0.0000000e+00 1.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 1.0000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.062963926898069,0.6375499067936473,0.9110953745162682,0.1833972693520505,0.6766163711579691,0.544015975506568,0.9002891547572907,0.12249442238050023,0.10102013334874504 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034668277554431967 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.0214,0.63819045,0.9112589,0.1835002,0.6769282,0.54398161,0.89989192,0.1224812,0.10099749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.02139e+00 -5.31295e-07 -1.92139e+00] (Cartesian), [-0.99999504 -0.99999514 -0.49999538] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.021419555272753,0.6381909526065427,0.41126351839093633,0.8164998543978773,0.6769328164791513,0.45601844194618196,0.8998965412951916,0.8775188467114814,0.1010021026421315 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.021419555272753,0.6381909526065427,0.41126351839093633,0.8164998543978773,0.6769328164791513,0.45601844194618196,0.8998965412951916,0.8775188467114814,0.1010021026421315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034676222894172914 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9796,0.63872165,0.41139025,0.18358235,0.17721299,0.54395155,0.39959427,0.87752926,0.10096656 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.97958e+00 -1.30596e-06 -3.81929e+00] (Cartesian), [-0.99998924 -0.99998949 -0.99999264] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.979643614386364,0.6387200228973932,0.9113976097427785,0.8164177724716237,0.17722035235802558,0.4560485768846163,0.39960162996482196,0.12247086727787107,0.100973922020962 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.979643614386364,0.6387200228973932,0.9113976097427785,0.8164177724716237,0.17722035235802558,0.4560485768846163,0.39960162996482196,0.12247086727787107,0.100973922020962 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034682581937046414 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.9377,0.63911952,0.9114766,0.18364203,0.67745651,0.54392587,0.89937969,0.12246287,0.10090885 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56846e-05 -1.05516e-06 -3.79489e+00] (Cartesian), [-2.53894455e-06 -2.74414200e-06 -9.99990619e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.937665357398377,0.6391275649654266,0.9114859852836781,0.18364212814029207,0.6774658865418743,0.54392597620299,0.8993890717946098,0.12246297192898258,0.10091822865221456 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.937665357398377,0.6391275649654266,0.9114859852836781,0.18364212814029207,0.6774658865418743,0.54392597620299,0.8993890717946098,0.12246297192898258,0.10091822865221456 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034687258599185346 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8955,0.6394199,0.91152082,0.18367982,0.67766234,0.54390383,0.89923981,0.12245711,0.10082816 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.59580e-05 -1.00690e-06 -1.21977e-06] (Cartesian), [-2.60821961e-06 -2.80543358e-06 -3.23572392e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.895464465008332,0.6394233062240318,0.9115204957067435,0.183679921503229,0.677662013871017,0.5439039295607183,0.8992394832074901,0.12245720461173651,0.1008278367575075 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.895464465008332,0.6394233062240318,0.9115204957067435,0.183679921503229,0.677662013871017,0.5439039295607183,0.8992394832074901,0.12245720461173651,0.1008278367575075 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034690168781765615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.853,0.63962071,0.41152642,0.18369674,0.17783561,0.54388446,0.39916539,0.87754706,0.10072743 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.85300e+00 -2.36459e-07 -3.74369e+00] (Cartesian), [-0.99999873 -0.99999877 -0.99999409] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8530073108030995,0.6396219826963976,0.9115323378685516,0.8163032810447297,0.1778415286564239,0.4561155621821787,0.39917130896029995,0.12245296196297628,0.10073334123754041 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8530073108030995,0.6396219826963976,0.9115323378685516,0.8163032810447297,0.1778415286564239,0.4561155621821787,0.39917130896029995,0.12245296196297628,0.10073334123754041 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034691384992581206 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8102,0.63975423,0.91150219,0.18369566,0.67797634,0.54386502,0.89915492,0.12245023,0.10060525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.81020e+00 -2.27316e-07 -1.85857e+00] (Cartesian), [-0.99999855 -0.9999986 -0.50001021] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8102082878370975,0.639747136275539,0.41149198678470844,0.816304364032121,0.6779661343825722,0.4561349998287784,0.8991447136668349,0.8775497963490395,0.10059504106726402 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125055e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.8102082878370975,0.639747136275539,0.41149198678470844,0.816304364032121,0.6779661343825722,0.4561349998287784,0.8991447136668349,0.8775497963490395,0.10059504106726402 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003469116629612762 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.767,0.63981273,0.4114479,0.18368119,0.17808914,0.54384522,0.39920268,0.87755403,0.1004628 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.57852e-05 -1.06383e-06 -1.84488e+00] (Cartesian), [-2.63067265e-06 -2.84367984e-06 -4.99989921e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.766965143481923,0.6398225565191134,0.4114579804816585,0.1836812917879318,0.17809921567997788,0.5438453254584811,0.3992127560694039,0.8775541388586496,0.10047287653929038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.766965143481923,0.6398225565191134,0.4114579804816585,0.1836812917879318,0.17809921567997788,0.5438453254584811,0.3992127560694039,0.8775541388586496,0.10047287653929038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003468940023411064 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.7232,0.6398693,0.9113568,0.18365499,0.67818413,0.54382682,0.89928852,0.12244025,0.10031233 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.10298e-08 2.36892e-08 -1.83105e+00] (Cartesian), [-9.55876849e-09 -4.77928832e-09 -4.99999758e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.72320232150289,0.6398693536298014,0.41135703705347293,0.8163450099999545,0.6781843702788259,0.4561731785007764,0.8992887643897776,0.8775597435878473,0.1003125695776168 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.91495714e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.72320232150289,0.6398693536298014,0.41135703705347293,0.8163450099999545,0.6781843702788259,0.4561731785007764,0.8992887643897776,0.8775597435878473,0.1003125695776168 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003468610618582462 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.6789,0.63989505,0.41122352,0.18361868,0.17826884,0.54380947,0.39939473,0.87756558,0.10016583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.68220e-06 -3.29249e-07 -1.81694e+00] (Cartesian), [-9.67109891e-07 -1.03405681e-06 -4.99993557e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.678887220195718,0.6399012146741627,0.4112299657176064,0.1836187178278631,0.17827528617888033,0.5438095020392465,0.39940117118869667,0.8775656153566583,0.10017227660785544 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.678887220195718,0.6399012146741627,0.4112299657176064,0.1836187178278631,0.17827528617888033,0.5438095020392465,0.39940117118869667,0.8775656153566583,0.10017227660785544 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00346813331998593 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.634,0.63991835,0.91105498,0.18357294,0.67834493,0.54379303,0.89951775,0.12242818,0.10002291 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.63399e+00 -9.42111e-07 -1.80263e+00] (Cartesian), [-0.99999221 -0.9999924 -0.49998829] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.634033359037917,0.6399224565889173,0.4110666914090526,0.816427159392483,0.6783566461440391,0.4562070619206208,0.8995294616524725,0.877571912803987,0.10003462012396858 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.634033359037917,0.6399224565889173,0.4110666914090526,0.816427159392483,0.6783566461440391,0.4562070619206208,0.8995294616524725,0.877571912803987,0.10003462012396858 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003467535237362916 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5887,0.63993415,0.91087232,0.18351924,0.6784131,0.5437781,0.89965094,0.12242086,0.099882431 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.61623e-05 -1.03831e-06 -1.98711e-05] (Cartesian), [-2.78471406e-06 -2.99924424e-06 -5.55623999e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.588664090184661,0.6399306418282155,0.9108667628976197,0.1835193476880787,0.6784075470510946,0.5437782027808813,0.8996453807876137,0.12242096232617457,0.09987687470834206 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.588664090184661,0.6399306418282155,0.9108667628976197,0.1835193476880787,0.6784075470510946,0.5437782027808813,0.8996453807876137,0.12242096232617457,0.09987687470834206 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003466825472038131 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.5428,0.63992928,0.41068214,0.81654193,0.6784742,0.45623524,0.89979234,0.12241189,0.59974332 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.54280e+00 -1.49984e-08 -1.77351e+00] (Cartesian), [-0.99999969 -0.99999969 -0.500006 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.542801705080241,0.6399250145054953,0.41067614084663795,0.8165419351461451,0.6784682082891957,0.4562352417573859,0.8997863458235813,0.1224118943705529,0.5997373217844104 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.542801705080241,0.6399250145054953,0.41067614084663795,0.8165419351461451,0.6784682082891957,0.4562352417573859,0.8997863458235813,0.1224118943705529,0.5997373217844104 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034660146089089666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4964,0.63990976,0.41049907,0.81661072,0.67852448,0.45624714,0.89994931,0.12240135,0.5995971 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.49638e+00 -1.38841e-06 -1.75861e+00] (Cartesian), [-0.9999875 -0.99998779 -0.50000465] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.496447913009261,0.6399018631969917,0.41049441486215743,0.816610865529065,0.6785198277234183,0.4562472874096459,0.8999446525974522,0.12240149105302181,0.599592444983847 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.496447913009261,0.6399018631969917,0.41049441486215743,0.816610865529065,0.6785198277234183,0.4562472874096459,0.8999446525974522,0.12240149105302181,0.599592444983847 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034650874161464107 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4496,0.63986348,0.4103315,0.18331173,0.17855808,0.54374164,0.40013554,0.877609,0.09943312 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.54698e-06 -4.70528e-07 -1.74349e+00] (Cartesian), [-1.33502330e-06 -1.43472248e-06 -4.99995270e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.449583170003168,0.6398678360720101,0.4103362314718797,0.18331178143849255,0.17856281542404595,0.5437416877959995,0.40014026919056356,0.8776090539027979,0.09943785080476042 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.449583170003168,0.6398678360720101,0.4103362314718797,0.18331178143849255,0.17856281542404595,0.5437416877959995,0.40014026919056356,0.8776090539027979,0.09943785080476042 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034640393730286613 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.4022,0.63981341,0.91017164,0.18322418,0.67857352,0.54373219,0.90035853,0.12238115,0.099247973 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.40218e+00 -1.22053e-06 -1.72818e+00] (Cartesian), [-0.99998813 -0.99998839 -0.49998802] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.40224340850188,0.6398161948401941,0.41018362285056975,0.8167759534826667,0.6785855040872673,0.4562679403728474,0.9003705146502183,0.8776189820371747,0.09925995363448026 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.40224340850188,0.6398161948401941,0.41018362285056975,0.8167759534826667,0.6785855040872673,0.4562679403728474,0.9003705146502183,0.8776189820371747,0.09925995363448026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003462870193256419 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3545,0.63974227,0.41002381,0.18312628,0.17856918,0.54372481,0.40062154,0.87762826,0.099038584 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79969e-05 -1.12963e-06 -1.71275e+00] (Cartesian), [-3.23930110e-06 -3.48290818e-06 -5.00001557e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3544598991549615,0.6397450714722198,0.41002225631555556,0.18312640404505848,0.17856762098333911,0.5437249309469305,0.400619987156821,0.8776283826959403,0.0990370263566458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3544598991549615,0.6397450714722198,0.41002225631555556,0.18312640404505848,0.17856762098333911,0.5437249309469305,0.400619987156821,0.8776283826959403,0.0990370263566458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034615867199386885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.3063,0.63965475,0.40989426,0.8169822,0.67854235,0.45628026,0.90092929,0.12236293,0.59880085 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18855e-05 -7.93404e-07 -2.07068e-05] (Cartesian), [-2.15356926e-06 -2.32622225e-06 -6.10072211e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.306273721668556,0.6396495468988991,0.9098881626754665,0.18301788175730782,0.6785362510654642,0.5437198238041329,0.9009231890678704,0.8776371535893719,0.5987947475473621 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.306273721668556,0.6396495468988991,0.9098881626754665,0.18301788175730782,0.6785362510654642,0.5437198238041329,0.9009231890678704,0.8776371535893719,0.5987947475473621 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034602723500655394 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.2578,0.63950702,0.90979447,0.18290205,0.67848894,0.54371687,0.90128887,0.12235499,0.098527949 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.38294e-05 -9.01123e-07 -3.36239e+00] (Cartesian), [-2.53132756e-06 -2.72923035e-06 -9.99992732e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.257769328568559,0.6395134944628654,0.9098017421105875,0.18290214596784526,0.6784962044354501,0.5437169694556389,0.9012961345824859,0.12235509185747394,0.09853521630333706 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.257769328568559,0.6395134944628654,0.9098017421105875,0.18290214596784526,0.6784962044354501,0.5437169694556389,0.9012961345824859,0.12235509185747394,0.09853521630333706 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034590016732182955 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.209,0.63931657,0.909739,0.18278222,0.67840148,0.54371602,0.90171097,0.12234783,0.098211796 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.20899e+00 -7.58034e-07 -1.66508e+00] (Cartesian), [-0.99999302 -0.99999319 -0.49998719] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.209025896910072,0.6393220958206433,0.4097518122467645,0.8172178614891468,0.6784142918629388,0.45628406678171235,0.9017237873416535,0.8776522499862411,0.09822461072985322 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.209025896910072,0.6393220958206433,0.4097518122467645,0.8172178614891468,0.6784142918629388,0.45628406678171235,0.9017237873416535,0.8776522499862411,0.09822461072985322 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003457811740784603 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.1601,0.63907676,0.90974097,0.18266121,0.6782693,0.54371718,0.90220556,0.1223412,0.097848734 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.01528e-06 -3.02796e-07 -1.08181e-05] (Cartesian), [-9.38057631e-07 -1.00581590e-06 -3.28052166e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.160088772947099,0.63907364680661,0.9097376872631182,0.18266124553124996,0.6782660160878369,0.5437172106661362,0.9022022776352858,0.1223412335132191,0.09784545309653492 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.160088772947099,0.63907364680661,0.9097376872631182,0.18266124553124996,0.6782660160878369,0.5437172106661362,0.9022022776352858,0.1223412335132191,0.09784545309653492 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034567413568425023 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.111,0.63875954,0.40981769,0.18254021,0.17807931,0.54371996,0.40279142,0.87766525,0.097427287 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.11099e+00 -6.26104e-07 -7.96515e-06] (Cartesian), [-9.99993738e-01 -9.99993879e-01 -2.43979281e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.111021645383084,0.6387534971306862,0.9098152512514215,0.8174598589045436,0.1780768711755254,0.45628010707441774,0.4027889758732097,0.12233482382272536,0.09742484753766756 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.111021645383084,0.6387534971306862,0.9098152512514215,0.8174598589045436,0.1780768711755254,0.45628010707441774,0.4027889758732097,0.12233482382272536,0.09742484753766756 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034558230143599757 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0619,0.63833738,0.90999195,0.18241905,0.67781489,0.54372413,0.90349451,0.12232779,0.096930521 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.06190e+00 -1.41424e-07 -1.61560e+00] (Cartesian), [-0.99999876 -0.99999879 -0.49999859] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.061906192346019,0.6383384044941643,0.40999335746870225,0.8175809698294255,0.6778163056776723,0.45627588950172837,0.9034959256366903,0.877672224021487,0.09693193259754218 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.061906192346019,0.6383384044941643,0.40999335746870225,0.8175809698294255,0.6778163056776723,0.45627588950172837,0.9034959256366903,0.877672224021487,0.09693193259754218 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034550554655281207 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.0129,0.63779449,0.41028139,0.18229435,0.17746746,0.54372983,0.40433174,0.87768113,0.096344252 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.00463e-05 -1.25764e-06 -1.59861e+00] (Cartesian), [-3.85413102e-06 -4.14382571e-06 -5.00004812e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.01285533012263,0.6377980246448551,0.41027658068230854,0.18229449388811111,0.17746264292300173,0.5437299788515227,0.4043269271497669,0.8776812719872747,0.09633943918416854 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=5.01285533012263,0.6377980246448551,0.41027658068230854,0.18229449388811111,0.17746264292300173,0.5437299788515227,0.4043269271497669,0.8776812719872747,0.09633943918416854 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003454415958347359 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.964,0.63708703,0.91073254,0.18215835,0.67701053,0.54373592,0.90534987,0.12230647,0.095632666 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.96398e+00 -1.12801e-06 -1.58126e+00] (Cartesian), [-0.99998776 -0.99998803 -0.50000767] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.964040085629116,0.637076134667064,0.410724869019095,0.8178417798430387,0.6770028571991502,0.4562642093429558,0.9053421953044234,0.8776936604264237,0.09562499285945236 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.964040085629116,0.637076134667064,0.410724869019095,0.8178417798430387,0.6770028571991502,0.4562642093429558,0.9053421953044234,0.8776936604264237,0.09562499285945236 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034538520208857865 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9157,0.63606404,0.91143555,0.18199645,0.67638894,0.54374172,0.90664802,0.12228557,0.094721767 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.91569e+00 -6.24122e-07 -1.56333e+00] (Cartesian), [-0.99999307 -0.99999321 -0.4999873 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9157237244839225,0.6360689895268895,0.4114482520340701,0.8180036272112594,0.6764016438063782,0.45625835626944505,0.9066607177809369,0.8777145076552645,0.09473446700375021 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.9157237244839225,0.6360689895268895,0.4114482520340701,0.8180036272112594,0.6764016438063782,0.45625835626944505,0.9066607177809369,0.8777145076552645,0.09473446700375021 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034532015859921926 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.8684,0.6345822,0.41254767,0.18177827,0.17550455,0.54374661,0.4084033,0.87775507,0.093480166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.72345e-05 -1.06656e-06 -1.54470e+00] (Cartesian), [-3.41361692e-06 -3.66658856e-06 -5.00000389e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.868361532200445,0.6345867242678378,0.41254727954359494,0.18177839554965297,0.1755041643835975,0.5437467353694438,0.4084029131376046,0.8777551948702302,0.09347977738725088 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.868361532200445,0.6345867242678378,0.41254727954359494,0.18177839554965297,0.1755041643835975,0.5437467353694438,0.4084029131376046,0.8777551948702302,0.09347977738725088 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034520571892336102 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.822,0.63260058,0.41405322,0.81852077,0.67437194,0.45625715,0.91058464,0.12217219,0.5919296 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.40382e-05 -8.44215e-07 -3.05039e+00] (Cartesian), [-2.81021995e-06 -3.01238127e-06 -9.99991518e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.82196855994386,0.6326079975850899,0.914061702406157,0.18147933262496163,0.6743804203822901,0.5437429525517126,0.9105931203553292,0.877827906161263,0.5919380777422574 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125053e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.82196855994386,0.6326079975850899,0.914061702406157,0.18147933262496163,0.6743804203822901,0.5437429525517126,0.9105931203553292,0.877827906161263,0.5919380777422574 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003450302142983546 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.7751,0.6307093,0.91543428,0.18115953,0.67333997,0.54371755,0.91255698,0.12208083,0.09052887 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.77510e+00 1.10534e-08 -3.01168e+00] (Cartesian), [-0.99999964 -0.99999964 -0.99997867] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.775101729457853,0.6307183414734047,0.9154556069058843,0.1811595243572877,0.6733612994089915,0.5437175494971734,0.9125783115253965,0.12208083029353572,0.09055020069358344 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.775101729457853,0.6307183414734047,0.9154556069058843,0.1811595243572877,0.6733612994089915,0.5437175494971734,0.9125783115253965,0.12208083029353572,0.09055020069358344 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034458040924302763 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.727,0.62921515,0.41646687,0.18087373,0.17255914,0.54367037,0.41406093,0.87801012,0.089461556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.72698e+00 -1.07616e-06 -2.97430e+00] (Cartesian), [-0.99998704 -0.9999873 -0.99999803] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.7270406374095675,0.6292109788828434,0.9164688410583954,0.8191264027071241,0.17256111193843982,0.456329765574822,0.41406289795851814,0.12199001161016561,0.0894635289120238 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.7270406374095675,0.6292109788828434,0.9164688410583954,0.8191264027071241,0.17256111193843982,0.456329765574822,0.41406289795851814,0.12199001161016561,0.0894635289120238 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034391672605174144 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.678,0.62798204,0.41726449,0.18061875,0.17195576,0.54360476,0.41524305,0.8780999,0.08861694 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.67798e+00 -1.29751e-06 -1.01546e-05] (Cartesian), [-9.99985020e-01 -9.99985340e-01 -3.45667504e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.678049327555999,0.6279708286385344,0.9172610337500617,0.8193814114292943,0.17195230457831867,0.45639540432471287,0.41523958939668515,0.12190025959230609,0.08861348350442899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.678049327555999,0.6279708286385344,0.9172610337500617,0.8193814114292943,0.17195230457831867,0.45639540432471287,0.41523958939668515,0.12190025959230609,0.08861348350442899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034332389972451193 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.6284,0.6268689,0.41792983,0.18038191,0.17146525,0.5435215,0.41622934,0.87819261,0.087899373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.12971e-05 -6.57172e-07 -1.45068e+00] (Cartesian), [-2.35885867e-06 -2.52281188e-06 -4.99985382e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.628374602941267,0.6268820215802188,0.41794445031309824,0.1803819933566576,0.1714798692806052,0.5435215849616508,0.4162439610377695,0.8781926934175558,0.08791399117798226 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125054e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.628374602941267,0.6268820215802188,0.41794445031309824,0.1803819933566576,0.1714798692806052,0.5435215849616508,0.4162439610377695,0.8781926934175558,0.08791399117798226 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034275949304127203 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5781,0.62587099,0.41852546,0.18015125,0.1710502,0.54341939,0.41709487,0.87829257,0.087250356 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.57808e+00 -1.00264e-06 -2.86529e+00] (Cartesian), [-0.9999872 -0.99998745 -0.99998763] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.578138032060386,0.6258713556987351,0.9185378351092321,0.819848875238336,0.17106256970343114,0.45658074111338925,0.4171072469249206,0.12170755162058221,0.08726273066939094 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.578138032060386,0.6258713556987351,0.9185378351092321,0.819848875238336,0.17106256970343114,0.45658074111338925,0.4171072469249206,0.12170755162058221,0.08726273066939094 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003421981655124625 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.5274,0.62488404,0.9190884,0.17991916,0.67068872,0.54329543,0.91788112,0.12159653,0.086637938 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88594e-06 -1.32613e-07 -2.82909e+00] (Cartesian), [-3.99650462e-07 -4.33473063e-07 -9.99992331e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.527395859377934,0.6248871944340377,0.9190960705842888,0.17991917368155658,0.6706963905087862,0.5432954501342104,0.9178887862957867,0.1215965449734461,0.08664560755080908 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.527395859377934,0.6248871944340377,0.9190960705842888,0.17991917368155658,0.6706963905087862,0.5432954501342104,0.9178887862957867,0.1215965449734461,0.08664560755080908 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003416228420916275 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4761,0.62391367,0.9196429,0.17968022,0.67036851,0.54314583,0.91861287,0.12147129,0.086041556 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.47608e+00 -1.24750e-06 -1.39637e+00] (Cartesian), [-0.99998451 -0.99998483 -0.50001552] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.476148606856143,0.6238964740677415,0.41962738598124494,0.8203199411499212,0.6703529952571072,0.45685432652085967,0.9185973577521502,0.8785288675103867,0.08602603956315491 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.476148606856143,0.6238964740677415,0.41962738598124494,0.8203199411499212,0.6703529952571072,0.45685432652085967,0.9185973577521502,0.8785288675103867,0.08602603956315491 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0034102061706944827 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4244,0.62286412,0.42020835,0.1794305,0.17008137,0.54296538,0.41930725,0.87867188,0.085445849 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.73787e-05 -1.02228e-06 -1.37789e+00] (Cartesian), [-3.79455620e-06 -4.06135795e-06 -4.99993470e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4243609799494585,0.6228732252417594,0.4202148765481537,0.17943062977957014,0.17008789561571191,0.5429655101302747,0.4193137785557106,0.8786720134747417,0.08545237932509053 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=4.4243609799494585,0.6228732252417594,0.4202148765481537,0.17943062977957014,0.17008789561571191,0.5429655101302747,0.4193137785557106,0.8786720134747417,0.08545237932509053 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033980564764832964 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8785,0.63529839,0.3870973,0.17929197,0.17157438,0.54346029,0.41084833,0.87704563,0.10344876 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.87849e+00 7.01239e-07 -2.18496e+00] (Cartesian), [-0.99999476 -0.99999464 -0.50000376] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8785264455903885,0.6352940807722786,0.3870935348045017,0.17929191369119202,0.17157062424925162,0.5434602293427903,0.41084457087297,0.877045570727734,0.10344500306220628 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 6.23213792e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8785264455903885,0.6352940807722786,0.3870935348045017,0.17929191369119202,0.17157062424925162,0.5434602293427903,0.41084457087297,0.877045570727734,0.10344500306220628 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033973304225250944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8832,0.63540214,0.38687575,0.17926319,0.17156569,0.54345108,0.41088341,0.87705092,0.10349623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.82548e-05 -1.00347e-06 -2.18679e+00] (Cartesian), [-2.56792660e-06 -2.73626608e-06 -4.99995601e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8831587082096615,0.6354086353828658,0.3868801492087339,0.1792632777745225,0.17157008931635254,0.5434511640399787,0.4108878110191898,0.8770510073375866,0.1035006253125963 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.53932571e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8831587082096615,0.6354086353828658,0.3868801492087339,0.1792632777745225,0.17157008931635254,0.5434511640399787,0.4108878110191898,0.8770510073375866,0.1035006253125963 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003396588259025892 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8878,0.63552949,0.88665052,0.17923395,0.67155659,0.54344183,0.91091859,0.12294344,0.10354522 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.88778e+00 -1.11334e-06 -2.18870e+00] (Cartesian), [-0.99999095 -0.99999114 -0.49999942] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.887841671498666,0.6355263796197714,0.38665110298644256,0.8207661384326015,0.6715571747566997,0.45655826626916607,0.9109191685120033,0.8770566576625006,0.10354580122590606 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.59882669e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.887841671498666,0.6355263796197714,0.38665110298644256,0.8207661384326015,0.6715571747566997,0.45655826626916607,0.9109191685120033,0.8770566576625006,0.10354580122590606 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033958297550185194 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8926,0.63563822,0.88642147,0.17920427,0.67154708,0.54343252,0.91095383,0.12293743,0.10359585 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04915e-05 -6.44343e-07 -4.38118e+00] (Cartesian), [-1.46817207e-06 -1.57611765e-06 -9.99984364e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.892576561330832,0.6356474195292539,0.8864371063219256,0.17920431965559316,0.6715627138925993,0.5434325746130073,0.9109694636533339,0.12293748641015771,0.1036114845958398 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.21246355e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.892576561330832,0.6356474195292539,0.8864371063219256,0.17920431965559316,0.6715627138925993,0.5434325746130073,0.9109694636533339,0.12293748641015771,0.1036114845958398 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003395054228939831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.8974,0.6357758,0.38618847,0.17917412,0.17153709,0.54342316,0.41098915,0.87706895,0.10364819 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.57370e-05 -9.28862e-07 -2.19262e+00] (Cartesian), [-2.20384480e-06 -2.35934730e-06 -5.00010158e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.897364679662505,0.6357719384593279,0.38617830940829645,0.17917419469811427,0.1715269278977294,0.54342324191299,0.41097898946537903,0.8770690303163181,0.10363803100327651 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 3.74011184e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.897364679662505,0.6357719384593279,0.38617830940829645,0.17917419469811427,0.1715269278977294,0.54342324191299,0.41097898946537903,0.8770690303163181,0.10363803100327651 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033942610480468187 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9022,0.6358987,0.38595137,0.17914349,0.1715266,0.54341376,0.41102454,0.87707574,0.10370231 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90220e+00 -1.82778e-07 -4.38909e+00] (Cartesian), [-0.99999889 -0.99999892 -0.99999452] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.902207532109845,0.635900040480915,0.8859568512024285,0.8208565259015324,0.1715320833578282,0.4565862599901337,0.4110300216751497,0.12292427839284979,0.1037077863966942 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.25776159e-17 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.902207532109845,0.635900040480915,0.8859568512024285,0.8208565259015324,0.1715320833578282,0.4565862599901337,0.4110300216751497,0.12292427839284979,0.1037077863966942 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033934495560928833 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9071,0.6360267,0.38571002,0.17911238,0.17151558,0.54340429,0.41106002,0.87708294,0.1037583 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.90710e+00 -1.29417e-07 -4.39308e+00] (Cartesian), [-0.99999905 -0.99999907 -0.99998632] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.90710646540966,0.6360319045889445,0.8857236976461922,0.8208876336253507,0.17152925617024462,0.4565957175495692,0.41107370026561085,0.12291706674225393,0.10377197518366432 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.74171251e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.90710646540966,0.6360319045889445,0.8857236976461922,0.8208876336253507,0.17152925617024462,0.4565957175495692,0.41107370026561085,0.12291706674225393,0.10377197518366432 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003392618718553916 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9121,0.63615978,0.88546444,0.17908074,0.67150403,0.5433948,0.9110956,0.1229094,0.10381613 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.65150e-05 -9.46383e-07 -4.39719e+00] (Cartesian), [-2.31025180e-06 -2.46835061e-06 -9.99990586e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.912062810371088,0.636167742426215,0.885473853590564,0.17908081823297062,0.6715134457108869,0.5433948832531172,0.9111050181117903,0.12290947612062351,0.10382554114517761 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.36834957e-18 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.912062810371088,0.636167742426215,0.885473853590564,0.17908081823297062,0.6715134457108869,0.5433948832531172,0.9111050181117903,0.12290947612062351,0.10382554114517761 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033917678724131404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9171,0.63630712,0.38521415,0.17904859,0.17149178,0.54338524,0.41113131,0.87709872,0.1038761 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.68377e-06 -5.72321e-07 -2.20070e+00] (Cartesian), [-1.35220970e-06 -1.44774995e-06 -5.00001121e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.917078268801561,0.6363076951614631,0.38521303228565484,0.17904863563061837,0.17149065960452026,0.543385285318967,0.4111301886443126,0.8770987722415746,0.10387498135889572 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.03768206e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.917078268801561,0.6363076951614631,0.38521303228565484,0.17904863563061837,0.17149065960452026,0.543385285318967,0.4111301886443126,0.8770987722415746,0.10387498135889572 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033908962584670885 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9222,0.63644506,0.38495889,0.82098407,0.67147875,0.4566244,0.91116715,0.12289265,0.60393838 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03255e-05 -1.15199e-06 -4.40559e+00] (Cartesian), [-2.84021387e-06 -3.03237998e-06 -9.99993399e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.922154174563161,0.6364520306310015,0.8849654879950981,0.17901602604404035,0.6714853539997883,0.5433756946466708,0.9111737526103889,0.8771074423111583,0.6039449778035899 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.50115843e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.922154174563161,0.6364520306310015,0.8849654879950981,0.17901602604404035,0.6714853539997883,0.5433756946466708,0.9111737526103889,0.8771074423111583,0.6039449778035899 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003390002955254736 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9273,0.63659723,0.38469887,0.1789827,0.17146506,0.54336593,0.41120312,0.87711649,0.10400277 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.25215e-06 -1.39939e-07 -2.20494e+00] (Cartesian), [-4.57806018e-07 -4.81132251e-07 -4.99995407e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.927292475588971,0.6366008828475065,0.3847034674296037,0.1789827157405152,0.17146965350301513,0.5433659402012566,0.41120771039943227,0.8771165053509551,0.10400736648757758 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.30566709e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.927292475588971,0.6366008828475065,0.3847034674296037,0.1789827157405152,0.17146965350301513,0.5433659402012566,0.41120771039943227,0.8771165053509551,0.10400736648757758 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00338908685332311 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9325,0.63675442,0.88443372,0.17894891,0.67145056,0.54335621,0.91123923,0.1228738,0.10406955 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.32521e-06 -1.51293e-07 -1.16425e-06] (Cartesian), [-3.22807445e-07 -3.48007335e-07 -2.63745250e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9324948420925985,0.6367545315794271,0.8844334535026035,0.1789489207692528,0.6714502932503215,0.543356220030377,0.9112389639670977,0.12287381295255238,0.10406929011043964 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9324948420925985,0.6367545315794271,0.8844334535026035,0.1789489207692528,0.6714502932503215,0.543356220030377,0.9112389639670977,0.12287381295255238,0.10406929011043964 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033881468766467494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9378,0.6369166,0.38416322,0.17891452,0.17143517,0.54334644,0.41127552,0.8771365,0.10413882 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.64091e-05 -8.97727e-07 -2.20942e+00] (Cartesian), [-2.29047856e-06 -2.43989356e-06 -5.00009841e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.937762864463169,0.6369132411172951,0.38415338142450794,0.1789145973849376,0.1714253248764075,0.5433465117360631,0.41126567928193514,0.8771365715909735,0.10412897710286595 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.18337264e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.937762864463169,0.6369132411172951,0.38415338142450794,0.1789145973849376,0.1714253248764075,0.5433465117360631,0.41126567928193514,0.8771365715909735,0.10412897710286595 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033871820156786514 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9431,0.63707854,0.38388713,0.82112046,0.67141882,0.45666339,0.91131199,0.12285258,0.60421072 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35302e-07 -8.76691e-08 -4.61923e-06] (Cartesian), [-9.86139283e-08 -1.13194098e-07 -1.04429728e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9430985413644235,0.6370772688588634,0.8838860850806949,0.1788795430335765,0.6714177768741572,0.5433366220653615,0.9113109479588524,0.8771474284525342,0.6042096767953757 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 1.63551804e-16 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9430985413644235,0.6370772688588634,0.8838860850806949,0.1788795430335765,0.6714177768741572,0.5433366220653615,0.9113109479588524,0.8771474284525342,0.6042096767953757 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033861906279557333 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9485,0.63724545,0.88360533,0.17884391,0.67140143,0.54332672,0.91134874,0.12284096,0.10428529 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.94850e+00 -9.83379e-08 -2.21394e+00] (Cartesian), [-0.99999949 -0.99999951 -0.49999627] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.948503459241537,0.6372470071886038,0.3836090565250849,0.8211560971798076,0.6714051650582558,0.4566732846887325,0.9113524703758398,0.8771590517988916,0.10428902397647599 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.948503459241537,0.6372470071886038,0.3836090565250849,0.8211560971798076,0.6714051650582558,0.4566732846887325,0.9113524703758398,0.8771590517988916,0.10428902397647599 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003385172986224934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.954,0.63741731,0.88331721,0.17880769,0.67138293,0.54331683,0.91138556,0.12282869,0.10436302 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.37538e-06 -4.26684e-07 -4.43259e+00] (Cartesian), [-1.16897558e-06 -1.23982597e-06 -9.99992391e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.953980909136976,0.6374224758533344,0.8833248153442828,0.17880772954305357,0.6713905398060764,0.5433168620546004,0.9113931709292333,0.12282872586477436,0.10437062535882369 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.13810231e-17 0.00000000e+00] [ 0.00000000e+00 1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.953980909136976,0.6374224758533344,0.8833248153442828,0.17880772954305357,0.6713905398060764,0.5433168620546004,0.9113931709292333,0.12282872586477436,0.10437062535882369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033841260648070234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9595,0.63760328,0.88302282,0.1787708,0.67136319,0.54330686,0.9114227,0.12281564,0.10444374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.95949e+00 -7.59379e-07 -2.21869e+00] (Cartesian), [-0.99999395 -0.99999407 -0.49999463] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.959531694069439,0.6376043425830682,0.383028188035194,0.8212292655118468,0.6713685613224163,0.4566931995390326,0.9114280691802439,0.8771844270570073,0.10444910747360314 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.41270724e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.959531694069439,0.6376043425830682,0.383028188035194,0.8212292655118468,0.6713685613224163,0.4566931995390326,0.9114280691802439,0.8771844270570073,0.10444910747360314 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033830490130995704 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9652,0.63778499,0.38272177,0.82126677,0.67134212,0.45670315,0.91146012,0.12280178,0.60452775 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.85024e-05 -1.07794e-06 -4.44229e+00] (Cartesian), [-2.56707027e-06 -2.74577372e-06 -9.99991361e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.965158411538023,0.6377928705852174,0.8827304053731075,0.17873331578164928,0.6713507615348844,0.5432969435271008,0.9114687551432055,0.8771983116025435,0.6045363892527056 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 5.05404495e-17 0.00000000e+00] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.965158411538023,0.6377928705852174,0.8827304053731075,0.17873331578164928,0.6713507615348844,0.5432969435271008,0.9114687551432055,0.8771983116025435,0.6045363892527056 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003381940237755809 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9709,0.63798075,0.88241373,0.17869496,0.67131959,0.54328681,0.91149783,0.12278706,0.10461525 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.60935e-05 -8.54198e-07 -4.44729e+00] (Cartesian), [-2.23793345e-06 -2.37942854e-06 -9.99990847e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.970863465079472,0.6379884969815476,0.8824228802549099,0.17869503519642196,0.6713287392729284,0.543286878554134,0.9115069847747237,0.1227871288636161,0.10462440226318392 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.970863465079472,0.6379884969815476,0.8824228802549099,0.17869503519642196,0.6713287392729284,0.543286878554134,0.9115069847747237,0.1227871288636161,0.10462440226318392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033807982773786907 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9766,0.63819052,0.88209831,0.178656,0.67129548,0.54327672,0.91153586,0.12277142,0.10470647 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.97658e+00 -1.22178e-06 -2.22618e+00] (Cartesian), [-0.99998995 -0.99999015 -0.4999911 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9766494286502825,0.638191621886079,0.3821072070561524,0.8213441015119919,0.6713043712581603,0.4567233812751844,0.911544755751988,0.877228679610513,0.10471536693734329 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 2.18101534e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9766494286502825,0.638191621886079,0.3821072070561524,0.8213441015119919,0.6713043712581603,0.4567233812751844,0.911544755751988,0.877228679610513,0.10471536693734329 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033796213103525594 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9825,0.63841031,0.38177516,0.17861631,0.17126964,0.54326659,0.41157424,0.8772452,0.10480165 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.98249e+00 -4.90977e-07 -1.93679e-05] (Cartesian), [-9.99995851e-01 -9.99995932e-01 -4.34485902e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.982518686592727,0.638402733344338,0.8817708152488057,0.8213837282914194,0.17126529190239137,0.4567334549150825,0.4115698943301145,0.12275484103453409,0.1047973034673535 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.43861649e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.982518686592727,0.638402733344338,0.8817708152488057,0.8213837282914194,0.17126529190239137,0.4567334549150825,0.4115698943301145,0.12275484103453409,0.1047973034673535 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003378406358655912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9885,0.63862059,0.38144397,0.17857586,0.17124181,0.54325649,0.41161311,0.87726288,0.104901 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.16205e-05 -6.51769e-07 -2.23150e+00] (Cartesian), [-1.60896375e-06 -1.71665508e-06 -5.00000213e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.988473771023527,0.6386227161089602,0.38144375824007115,0.17857591362511324,0.17124159777645742,0.5432565455632774,0.4116128932842238,0.8772629346970076,0.1049007913810418 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.988473771023527,0.6386227161089602,0.38144375824007115,0.17857591362511324,0.17124159777645742,0.5432565455632774,0.4116128932842238,0.8772629346970076,0.1049007913810418 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003377153342931472 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.9945,0.6388591,0.88110406,0.17853467,0.67121204,0.54324628,0.91165228,0.12271831,0.10500491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.99449e+00 -4.12200e-07 -2.23427e+00] (Cartesian), [-0.99999596 -0.99999603 -0.50000917] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.994518031604357,0.6388514570571063,0.38109488958857884,0.8214653667806175,0.671202865409898,0.45675375216810077,0.9116431084500343,0.8772817272849713,0.1049957358990703 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 9.99999767e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=6.994518031604357,0.6388514570571063,0.38109488958857884,0.8214653667806175,0.671202865409898,0.45675375216810077,0.9116431084500343,0.8772817272849713,0.1049957358990703 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003375859974634765 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0007,0.63907895,0.88075489,0.17849273,0.67118008,0.54323595,0.91169179,0.12269828,0.10511374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.03315e-05 -1.17222e-06 -4.47398e+00] (Cartesian), [-2.80755452e-06 -3.00090260e-06 -9.99985349e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.000654247011378,0.6390896325834398,0.8807695451756292,0.17849282310770437,0.6711947347809641,0.543236047511758,0.9117064391870155,0.12269837504741248,0.10512839294008458 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.18625929e-16 0.00000000e+00] [ 0.00000000e+00 -1.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.000654247011378,0.6390896325834398,0.8807695451756292,0.17849282310770437,0.6711947347809641,0.543236047511758,0.9117064391870155,0.12269837504741248,0.10512839294008458 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033745287032674034 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0069,0.63934122,0.38039533,0.17845009,0.17114638,0.54322506,0.41173104,0.87732304,0.10522805 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.72233e-06 -3.08137e-07 -2.23992e+00] (Cartesian), [-7.91282491e-07 -8.42061954e-07 -5.00009464e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0068870284450275,0.6393360111209828,0.3803858646842113,0.17845011633419774,0.17113691335623282,0.5432250872833303,0.41172157927752595,0.8773230640404671,0.10521858194349365 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0068870284450275,0.6393360111209828,0.3803858646842113,0.17845011633419774,0.17113691335623282,0.5432250872833303,0.41172157927752595,0.8773230640404671,0.10521858194349365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033731597760843484 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0132,0.63959391,0.88002434,0.82159321,0.17111107,0.45678666,0.4117697,0.12265427,0.10534836 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.01319e+00 -4.68050e-07 -6.10553e-06] (Cartesian), [-9.99995656e-01 -9.99995733e-01 -1.36114403e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.013220194056422,0.6395902157395992,0.880022976412834,0.8215932508975888,0.171109704022131,0.45678669565937,0.411768342003078,0.12265430944730074,0.10534700233661054 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.013220194056422,0.6395902157395992,0.880022976412834,0.8215932508975888,0.171109704022131,0.45678669565937,0.411768342003078,0.12265430944730074,0.10534700233661054 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00337175010640919 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0197,0.6398564,0.37964134,0.17836279,0.17107387,0.54320084,0.41180786,0.87736989,0.10547507 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.88657e-05 -1.01268e-06 -2.24582e+00] (Cartesian), [-2.60426234e-06 -2.77084343e-06 -5.00009999e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.019657220877579,0.6398532060377865,0.3796313432114893,0.1783628764239604,0.17106386954325603,0.5432009185545212,0.41179785932709434,0.8773699774467468,0.10546507107035774 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.019657220877579,0.6398532060377865,0.3796313432114893,0.1783628764239604,0.17106386954325603,0.5432009185545212,0.41179785932709434,0.8773699774467468,0.10546507107035774 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033702978660560086 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0262,0.64013265,0.37924548,0.17831811,0.17103467,0.54318746,0.41184544,0.87739564,0.10560863 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.02620e+00 7.28260e-08 -2.24887e+00] (Cartesian), [-0.99999971 -0.9999997 -0.5000099 ] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.026202095421721,0.6401254766758172,0.3792355833841512,0.1783181057773586,0.17102477597207866,0.543187453445094,0.41183554602745387,0.8773956353316125,0.10559873490809579 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125056e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.026202095421721,0.6401254766758172,0.3792355833841512,0.1783181057773586,0.17102477597207866,0.543187453445094,0.41183554602745387,0.8773956353316125,0.10559873490809579 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003368801375796661 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0329,0.64040439,0.37883587,0.82172722,0.6709933,0.45682683,0.91188233,0.12257693,0.60574967 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.79884e-05 -9.68388e-07 -1.56918e-06] (Cartesian), [-2.47826672e-06 -2.63726295e-06 -3.48404972e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0328592222235295,0.6404076269303478,0.8788355185228394,0.17827286196531889,0.670992947890056,0.5431732492949116,0.911881976629032,0.8774231499231002,0.6057493189362835 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0328592222235295,0.6404076269303478,0.8788355185228394,0.17827286196531889,0.670992947890056,0.5431732492949116,0.911881976629032,0.8774231499231002,0.6057493189362835 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003367255103255768 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0396,0.64070402,0.37841191,0.17822666,0.17094945,0.54315788,0.41191883,0.87745235,0.10589833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.03959e+00 -7.07897e-07 -1.28138e-06] (Cartesian), [-9.99994318e-01 -9.99994434e-01 -2.84101003e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.039629588022307,0.6407009484030185,0.8784116272341582,0.8217733993192418,0.17094916766288915,0.4568421820486516,0.41191854250048165,0.12254770893504739,0.10589804473477038 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.039629588022307,0.6407009484030185,0.8784116272341582,0.8217733993192418,0.17094916766288915,0.4568421820486516,0.41191854250048165,0.12254770893504739,0.10589804473477038 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033656573696101734 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0465,0.64101327,0.87797145,0.17817984,0.67090297,0.54314158,0.9119545,0.12251633,0.10605596 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.04649e+00 -6.63347e-07 -2.25847e+00] (Cartesian), [-0.9999949 -0.99999501 -0.50000837] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.046525552125976,0.64100588783562,0.3779630768835549,0.8218202110928546,0.6708945957593109,0.4568584780544506,0.9119461271171454,0.8774837275319782,0.10604758843118667 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125056e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.046525552125976,0.64100588783562,0.3779630768835549,0.8218202110928546,0.6708945957593109,0.4568584780544506,0.9119461271171454,0.8774837275319782,0.10604758843118667 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033640061878039643 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0535,0.641327,0.87751428,0.17813236,0.67085356,0.54312413,0.91198956,0.12248291,0.1062227 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.05348e+00 -1.05875e-06 -2.26180e+00] (Cartesian), [-0.9999907 -0.99999087 -0.49999953] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0535449848093155,0.6413235159839517,0.3775147484106367,0.8218677297085646,0.6708540319622585,0.4568759529977341,0.9119900277605613,0.8775171726326335,0.10622317494537459 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0535449848093155,0.6413235159839517,0.3775147484106367,0.8218677297085646,0.6708540319622585,0.4568759529977341,0.9119900277605613,0.8775171726326335,0.10622317494537459 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033622967267321713 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0607,0.64165026,0.37703879,0.17808418,0.17080091,0.5431055,0.41202371,0.87755288,0.10639969 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.72367e-06 4.19186e-08 -4.53049e+00] (Cartesian), [-2.47549497e-07 -2.40694163e-07 -9.99991135e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.060695872345181,0.6416549085157175,0.8770476565795331,0.8219158117910218,0.17080977763462357,0.45689450065852666,0.41203257576395824,0.12244711581699637,0.10640855603306432 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.060695872345181,0.6416549085157175,0.8770476565795331,0.8219158117910218,0.17080977763462357,0.45689450065852666,0.41203257576395824,0.12244711581699637,0.10640855603306432 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003360525278885686 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.068,0.64200623,0.37654336,0.17803534,0.17074466,0.54308556,0.41205713,0.8775912,0.10658766 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.35585e-06 -3.78071e-07 -2.26887e+00] (Cartesian), [-1.00984543e-06 -1.07161111e-06 -5.00009333e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.06798324747761,0.6420014222052962,0.37653402551072634,0.1780353732247056,0.17073532916262923,0.5430855940184109,0.4120477983738602,0.8775912292138667,0.10657833045931842 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.06798324747761,0.6420014222052962,0.37653402551072634,0.1780353732247056,0.17073532916262923,0.5430855940184109,0.4120477983738602,0.8775912292138667,0.10657833045931842 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003358687527137901 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0754,0.64236651,0.3760263,0.17798586,0.17068441,0.54306424,0.41208968,0.87763229,0.10678772 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.07539e+00 -3.74698e-07 -2.97098e-06] (Cartesian), [-9.99996644e-01 -9.99996706e-01 -6.53681859e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.075413525329048,0.6423644056890878,0.8760256430858191,0.8220141667488141,0.17068376011703812,0.4569357874074913,0.41208902686785054,0.12236774019374153,0.10678706402651028 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.075413525329048,0.6423644056890878,0.8760256430858191,0.8220141667488141,0.17068376011703812,0.4569357874074913,0.41208902686785054,0.12236774019374153,0.10678706402651028 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00335677888089601 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.083,0.64275025,0.87548561,0.8220642,0.17061971,0.45695858,0.41212128,0.12232358,0.10700105 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.89192e-06 -1.34025e-07 -2.27632e+00] (Cartesian), [-3.97365985e-07 -4.19215326e-07 -5.00008599e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.082993350543482,0.6427454432506894,0.3754770132073131,0.17793581311296247,0.1706111059586255,0.5430414336795408,0.4121126854267301,0.8776764260113059,0.10699245024501258 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.082993350543482,0.6427454432506894,0.3754770132073131,0.17793581311296247,0.1706111059586255,0.5430414336795408,0.4121126854267301,0.8776764260113059,0.10699245024501258 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033547937184587526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0907,0.6431523,0.37491911,0.1778852,0.17054998,0.54301698,0.41215189,0.87772387,0.107229 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.09069e+00 -7.02035e-07 -1.08006e-05] (Cartesian), [-9.99994352e-01 -9.99994466e-01 -2.36835670e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.090729645988224,0.6431464005041752,0.8749167446596093,0.8221148582932694,0.17054761358582904,0.45698307301498253,0.412149521479094,0.12227618788593193,0.10722663317241565 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.090729645988224,0.6431464005041752,0.8749167446596093,0.8221148582932694,0.17054761358582904,0.45698307301498253,0.412149521479094,0.12227618788593193,0.10722663317241565 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033527262206808997 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.0986,0.64357761,0.37432416,0.17783414,0.17047462,0.54299078,0.41218138,0.87777498,0.10747319 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.09859e+00 -6.70995e-07 -1.86165e-05] (Cartesian), [-9.99994279e-01 -9.99994388e-01 -4.07500485e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.098630224918124,0.6435693474316043,0.8743200857704179,0.8221659192567846,0.1704705490167111,0.4570092717561075,0.4121773012618486,0.12222506979822347,0.10746911542800364 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125055e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.098630224918124,0.6435693474316043,0.8743200857704179,0.8221659192567846,0.1704705490167111,0.4570092717561075,0.4121773012618486,0.12222506979822347,0.10746911542800364 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033505702346133667 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1067,0.64401199,0.87369786,0.17778273,0.67039292,0.54296268,0.91220969,0.12216985,0.10773535 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.10670e+00 -7.10102e-08 -2.28838e+00] (Cartesian), [-0.99999949 -0.9999995 -0.49999175] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.106703614203731,0.6440166559708613,0.3737061047317316,0.8222172770646041,0.6704011681644249,0.457037323642127,0.9122179349325017,0.8778301520123052,0.10774359858891036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125054e-07 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, 1.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.106703614203731,0.6440166559708613,0.3737061047317316,0.8222172770646041,0.6704011681644249,0.457037323642127,0.9122179349325017,0.8778301520123052,0.10774359858891036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003348318279665165 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.115,0.64448349,0.37303664,0.82226889,0.67030399,0.45706751,0.91223665,0.12211022,0.60801771 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.80470e-05 -9.65846e-07 -4.58549e+00] (Cartesian), [-2.45811232e-06 -2.61486135e-06 -9.99991717e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1149590646620195,0.6444911264628785,0.8730449265814357,0.17773118977436944,0.6703122770665879,0.5429325694078585,0.9122449373927919,0.8778898633323396,0.6080259979453924 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1149590646620195,0.6444911264628785,0.8730449265814357,0.17773118977436944,0.6703122770665879,0.5429325694078585,0.9122449373927919,0.8778898633323396,0.6080259979453924 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033459620511475914 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1234,0.64500098,0.87233635,0.17767947,0.67020683,0.54289999,0.91226218,0.12204558,0.10832279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.12340e+00 -1.11952e-07 -2.29731e+00] (Cartesian), [-0.99999905 -0.99999906 -0.50000551] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.123406725751435,0.6449960797241061,0.37233084368425295,0.8223205430671604,0.6702013212242304,0.4571000193077316,0.9122566702471524,0.8779544332607396,0.10831728777195204 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.123406725751435,0.6449960797241061,0.37233084368425295,0.8223205430671604,0.6702013212242304,0.4571000193077316,0.9122566702471524,0.8779544332607396,0.10831728777195204 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003343493101568526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1321,0.64553217,0.87159253,0.177628,0.67010027,0.54286503,0.912286,0.12197543,0.10865347 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.84248e-05 -9.51221e-07 -3.32581e-06] (Cartesian), [-2.50637504e-06 -2.66038043e-06 -7.22375122e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.132058056878284,0.6455349849262041,0.8715918080807816,0.17762808123915094,0.6700995473683657,0.5428651049776223,0.9122852760618256,0.12197550240866037,0.10865274360535748 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.132058056878284,0.6455349849262041,0.8715918080807816,0.17762808123915094,0.6700995473683657,0.5428651049776223,0.9122852760618256,0.12197550240866037,0.10865274360535748 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033409005861643666 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1409,0.64610903,0.37079899,0.17757705,0.16998289,0.54282726,0.41230795,0.87810099,0.10901341 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14089e+00 -6.58320e-07 -4.61378e+00] (Cartesian), [-0.99999497 -0.99999508 -0.99998654] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.140925547640442,0.646112618260701,0.8708124518662697,0.8224229993302774,0.16999635264103574,0.4571727946248317,0.4123214073015049,0.12189906382277228,0.10902686713647358 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.140925547640442,0.646112618260701,0.8708124518662697,0.8224229993302774,0.16999635264103574,0.4571727946248317,0.4123214073015049,0.12189906382277228,0.10902686713647358 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033381732444645526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.15,0.64674126,0.36994887,0.17752699,0.16985299,0.54278641,0.41232773,0.87818441,0.1094069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.14999e+00 -6.35949e-07 -1.69052e-05] (Cartesian), [-9.99995176e-01 -9.99995279e-01 -3.65583895e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.150024123614866,0.6467340848839301,0.8699452116593682,0.8224730564369096,0.1698493301025894,0.45721364376276946,0.4123240752337214,0.12181563752890127,0.10940324896025144 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125055e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.150024123614866,0.6467340848839301,0.8699452116593682,0.8224730564369096,0.1698493301025894,0.45721364376276946,0.4123240752337214,0.12181563752890127,0.10940324896025144 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033352968047701114 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1594,0.64740062,0.8690338,0.17747831,0.66970841,0.54274208,0.91234502,0.12172422,0.10983921 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.39649e-05 -8.05040e-07 -4.63499e+00] (Cartesian), [-1.88565651e-06 -2.01549758e-06 -9.99993846e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.159368573626709,0.6474060495828837,0.869039951154907,0.17747837030867208,0.6697145639667552,0.5427421424434747,0.9123511783727245,0.12172428551094312,0.10984536625617203 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.159368573626709,0.6474060495828837,0.869039951154907,0.17747837030867208,0.6697145639667552,0.5427421424434747,0.9123511783727245,0.12172428551094312,0.10984536625617203 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003332260108549262 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.169,0.64813782,0.36804235,0.82256818,0.66954679,0.45730615,0.91235905,0.12162384,0.61031728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.67028e-06 -4.55865e-07 -1.41163e-05] (Cartesian), [-1.03321300e-06 -1.10663870e-06 -3.03806957e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.168982798262099,0.6481352257565993,0.8680393113628888,0.17743185291086408,0.6695437518503355,0.5426938864717037,0.9123560157954664,0.87837619394445,0.6103142459808681 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125055e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.168982798262099,0.6481352257565993,0.8680393113628888,0.17743185291086408,0.6695437518503355,0.5426938864717037,0.9123560157954664,0.87837619394445,0.6103142459808681 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003329042703579443 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1789,0.6489295,0.86696173,0.17738826,0.66936491,0.54264113,0.91236933,0.12151315,0.1108491 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.33370e-06 -3.25458e-07 -4.65860e+00] (Cartesian), [-8.56093425e-07 -9.08442292e-07 -9.99998623e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.178885575022937,0.6489316992463894,0.866963107472503,0.17738828751648264,0.669366288575896,0.5426411528545227,0.9123707034849555,0.12151317715719198,0.11085047309023244 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.178885575022937,0.6489316992463894,0.866963107472503,0.17738828751648264,0.669366288575896,0.5426411528545227,0.9123707034849555,0.12151317715719198,0.11085047309023244 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033256273953705244 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1891,0.64980317,0.86577414,0.17734894,0.66915889,0.54258327,0.91237467,0.12139066,0.11144564 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.18910e+00 -6.92537e-08 -2.33574e+00] (Cartesian), [-0.99999933 -0.99999934 -0.49999495] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.189104771714471,0.6498065224346429,0.3657791892696678,0.8226510690762994,0.6691639366870836,0.457416740477338,0.9123797172887471,0.8786093480763764,0.1114506898828953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.189104771714471,0.6498065224346429,0.3657791892696678,0.8226510690762994,0.6691639366870836,0.457416740477338,0.9123797172887471,0.8786093480763764,0.1114506898828953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033219904344298375 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.1997,0.65077712,0.36445707,0.17731536,0.16892391,0.54251912,0.41237368,0.87874558,0.11212063 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.91921e-06 -5.16756e-07 -2.34272e+00] (Cartesian), [-1.19739500e-06 -1.28027347e-06 -5.00007958e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.199679939581701,0.6507741270394625,0.36444911500385624,0.1773153980543145,0.16891594844140556,0.5425191612586455,0.4123657221180861,0.8787456236890363,0.11211267539066361 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125054e-07 0.00000000e+00] [-9.99999534e-01 9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 0.0, 0.0], [-1.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.199679939581701,0.6507741270394625,0.36444911500385624,0.1773153980543145,0.16891594844140556,0.5425191612586455,0.4123657221180861,0.8787456236890363,0.11211267539066361 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003318108793923813 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2107,0.65185072,0.86297897,0.17728989,0.6686534,0.54244757,0.91236392,0.12110234,0.11289359 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.16057e-05 -1.11282e-06 -8.70731e-06] (Cartesian), [-2.90725673e-06 -3.08546171e-06 -1.85250810e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.210650804353381,0.651852635905636,0.8629771206378662,0.1772899830946554,0.6686515514862521,0.542447661821936,0.9123620687315293,0.12110243151679695,0.11289174218880249 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125055e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.210650804353381,0.651852635905636,0.8629771206378662,0.1772899830946554,0.6686515514862521,0.542447661821936,0.9123620687315293,0.12110243151679695,0.11289174218880249 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0033139559668229606 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2221,0.6530649,0.36129572,0.17727586,0.16833889,0.54236666,0.41234136,0.87906829,0.11379176 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.57605e-06 -4.33653e-07 -2.35825e+00] (Cartesian), [-1.15280914e-06 -1.22214364e-06 -5.00000932e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.222080437634841,0.6530654500198483,0.3612947862846363,0.17727589694092705,0.16833795591129386,0.5423666973737636,0.4123404300660698,0.8790683229207642,0.11379082383426953 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.222080437634841,0.6530654500198483,0.3612947862846363,0.17727589694092705,0.16833795591129386,0.5423666973737636,0.4123404300660698,0.8790683229207642,0.11379082383426953 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003309501760611271 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.234,0.6544512,0.3593428,0.17727823,0.16796802,0.54227344,0.41229999,0.8792607,0.11485496 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.23398e+00 -1.11994e-06 -3.92301e-06] (Cartesian), [-9.99990273e-01 -9.99990452e-01 -8.28637147e-07] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.234049720089724,0.6544455629943358,0.8593419759986807,0.8227218637426558,0.16796719220308343,0.4577266480047345,0.41229916187187077,0.1207393887863257,0.11485413611453255 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125054e-07 -9.99999534e-01 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[0.0, -1.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.234049720089724,0.6544455629943358,0.8593419759986807,0.8227218637426558,0.16796719220308343,0.4577266480047345,0.41229916187187077,0.1207393887863257,0.11485413611453255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003304715532535476 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2467,0.65603654,0.35701705,0.17730501,0.16752244,0.54216286,0.41222851,0.87947902,0.11614728 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.51336e-06 -3.78272e-07 -2.37704e+00] (Cartesian), [-1.00666259e-06 -1.06693719e-06 -4.99996244e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.246682854571464,0.6560402618055714,0.3570208060853868,0.17730504230138813,0.1675261975494604,0.5421628894301357,0.41223226617634134,0.8794790478364312,0.1161510333705853 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125056e-07 0.00000000e+00] [ 9.99999534e-01 -9.99999767e-01 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [1.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.246682854571464,0.6560402618055714,0.3570208060853868,0.17730504230138813,0.1675261975494604,0.5421628894301357,0.41223226617634134,0.8794790478364312,0.1161510333705853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003299575142744615 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2602,0.65791576,0.85414586,0.82263022,0.16697395,0.45797426,0.41210665,0.12027154,0.1177747 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04067e-05 -5.96542e-07 -2.38829e+00] (Cartesian), [-1.38595614e-06 -1.48083364e-06 -4.99995118e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.260176566410523,0.657921552300832,0.3541507399720416,0.17736982417061795,0.16697882756042315,0.5420257920115992,0.4121115320332689,0.8797285092664044,0.11777957721344601 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.260176566410523,0.657921552300832,0.3541507399720416,0.17736982417061795,0.16697882756042315,0.5420257920115992,0.4121115320332689,0.8797285092664044,0.11777957721344601 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003294070914421427 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2749,0.66017402,0.35046924,0.82251109,0.66629637,0.45815193,0.91190433,0.11998392,0.61988013 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.27490e+00 2.94934e-08 -2.40134e+00] (Cartesian), [-0.99999996 -0.99999995 -0.49999568] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2749003304656625,0.6601769457927499,0.3504735545676043,0.8225110906243136,0.6663006847209334,0.45815192359315815,0.9119086520996533,0.11998392065240057,0.6198844509725485 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2749003304656625,0.6601769457927499,0.3504735545676043,0.8225110906243136,0.6663006847209334,0.45815192359315815,0.9119086520996533,0.11998392065240057,0.6198844509725485 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00328816371402003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.2916,0.66279006,0.84579118,0.17765086,0.66555734,0.54161946,0.91162291,0.11964769,0.12245994 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.00666e-05 -1.12580e-06 -9.01938e-06] (Cartesian), [-2.66289150e-06 -2.84117472e-06 -1.86629184e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.291554708431934,0.6627915903678632,0.8457893122754769,0.17765094587644187,0.6655554715152765,0.5416195446405734,0.9116210395621778,0.11964777627278032,0.12245807483748306 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1. 1. 0.] [ 0. 1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.291554708431934,0.6627915903678632,0.8457893122754769,0.17765094587644187,0.6655554715152765,0.5416195446405734,0.9116210395621778,0.11964777627278032,0.12245807483748306 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.003281753360854909 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3112,0.66575938,0.33982557,0.17784077,0.16485139,0.54132594,0.41127963,0.88075426,0.1254977 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.44037e-05 -8.14411e-07 -2.43375e+00] (Cartesian), [-1.90578311e-06 -2.03440837e-06 -4.99999602e-01] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.311167517157148,0.6657628700866014,0.3398259684092122,0.17784083184702776,0.16485178776202103,0.5413260074301517,0.4112800269182446,0.8807543221920388,0.12549809857872152 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 9.99999534e-01 0.00000000e+00] [-9.99999534e-01 -2.33125054e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.00000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[-1.0, 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 A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.311167517157148,0.6657628700866014,0.3398259684092122,0.17784083184702776,0.16485178776202103,0.5413260074301517,0.4112800269182446,0.8807543221920388,0.12549809857872152 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0032746143572649866 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.3358,0.66945664,0.33143788,0.17810283,0.16418004,0.54090287,0.41084724,0.88126712,0.12939734 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.33579e+00 -4.88222e-07 -1.94485e-05] (Cartesian), [-9.99995895e-01 -9.99995972e-01 -3.96022401e-06] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.335819834077378,0.6694493152860761,0.8314339154944217,0.8218972079911853,0.16417608130391215,0.4590971725767308,0.41084327656253894,0.11873292296464005,0.1293933805349079 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1. -1. 0.] [ 0. -1. 0.] [ 0. 0. 1.]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, -1.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype A3B7_hP20_186_c_b2c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --params=7.335819834077378,0.6694493152860761,0.8314339154944217,0.8218972079911853,0.16417608130391215,0.4590971725767308,0.41084327656253894,0.11873292296464005,0.1293933805349079 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=A3B7_hP20_186_c_b2c --parameter_symbols_only