INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.665183534130667,0.7945691281114444 --webpage INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --parameter_symbols_only INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.665183534130667,0.7945691281114444 --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 0.00653815084965913 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6636,0.79509226 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.33272e-05 -5.92118e-16 -0.00000e+00] (Cartesian), [-3.63777308e-06 -3.63777308e-06 0.00000000e+00] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.663560018263235,0.7951016903160034 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.81284649e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.663560018263235,0.7951016903160034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006537972503343934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6634,0.79516296 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27592e-05 -1.11022e-15 -0.00000e+00] (Cartesian), [-3.48292114e-06 -3.48292114e-06 1.83006070e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6633617224398063,0.7951667597200855 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.95849969e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6633617224398063,0.7951667597200855 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006537772451551959 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6631,0.79525538 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66309e+00 4.44089e-16 -0.00000e+00] (Cartesian), [-9.99986546e-01 -9.99986546e-01 -7.32108250e-48] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6631392856393874,0.7952397567862938 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125051e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125051e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6631392856393874,0.7952397567862938 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0065375480636838635 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6629,0.79532611 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.40678e-06 -8.14163e-16 -0.00000e+00] (Cartesian), [-9.30079856e-07 -9.30079856e-07 1.34238229e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662889779669288,0.7953216444955583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.77459411e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662889779669288,0.7953216444955583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006537296401499739 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6626,0.79541856 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66260e+00 -4.44089e-16 -0.00000e+00] (Cartesian), [-9.99997288e-01 -9.99997288e-01 7.32316613e-48] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662609933725931,0.7954134990215352 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.42476293e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662609933725931,0.7954134990215352 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006537014180475128 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6623,0.79551102 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.30306e-06 -1.55431e-15 -0.00000e+00] (Cartesian), [-3.55804109e-07 -3.55804110e-07 2.56364286e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662296090824702,0.7955165240868733 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.50923803e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.662296090824702,0.7955165240868733 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00653669772604345 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6619,0.79565253 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66189e+00 -2.22045e-15 -0.00000e+00] (Cartesian), [-9.99985210e-01 -9.99985210e-01 3.66295192e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6619441588882435,0.7956320672530389 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 5.31011426e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6619441588882435,0.7956320672530389 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006536342929915186 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6615,0.79576676 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66148e+00 -1.33227e-15 -0.00000e+00] (Cartesian), [-9.99981002e-01 -9.99981002e-01 8.80333583e-50] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.661549561792511,0.7957616362657036 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[1.00000000e+00 7.55585703e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.661549561792511,0.7957616362657036 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0065359452020198605 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6611,0.79590833 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66110e+00 -1.33227e-15 -0.00000e+00] (Cartesian), [-9.99998037e-01 -9.99998037e-01 9.27677572e-50] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6611071854481247,0.7959069171015839 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125052e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6611071854481247,0.7959069171015839 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006535499416851228 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6606,0.79607168 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66060e+00 -1.77636e-15 -0.00000e+00] (Cartesian), [-9.99996908e-01 -9.99996908e-01 5.12227204e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.660611317545104,0.7960697941879046 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.660611317545104,0.7960697941879046 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006534999854535878 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6601,0.79623508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.48062e-05 -1.77636e-15 -0.00000e+00] (Cartesian), [-4.04534840e-06 -4.04534840e-06 2.93368762e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6600555812830637,0.7962523727097023 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.67815651e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6600555812830637,0.7962523727097023 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0065344401363191 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6594,0.79646937 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65939e+00 -2.66454e-15 -0.00000e+00] (Cartesian), [-9.99988287e-01 -9.99988287e-01 2.31874363e-49] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.659432862705802,0.7964570031562954 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.74762818e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.659432862705802,0.7964570031562954 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0065338131541352665 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6587,0.79670375 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65869e+00 -3.99680e-15 -0.00000e+00] (Cartesian), [-9.99987637e-01 -9.99987637e-01 6.60566441e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.658735231231749,0.796686308277088 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.33220944e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.658735231231749,0.796686308277088 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006533110993992909 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.658,0.79693822 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.53823e-05 -3.62673e-15 -0.00000e+00] (Cartesian), [-4.20516513e-06 -4.20516513e-06 5.99714788e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.657953853023142,0.7969432126051339 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.657953853023142,0.7969432126051339 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006532324852952748 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6571,0.79721637 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.03437e-06 -4.44089e-15 -0.00000e+00] (Cartesian), [-1.92349419e-06 -1.92349419e-06 7.34736073e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.657078896885305,0.7972309747027151 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 4.49330482e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.657078896885305,0.7972309747027151 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006531444949642921 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6561,0.79754383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.89149e-07 -5.25506e-15 -0.00000e+00] (Cartesian), [-5.17351895e-08 -5.17351912e-08 8.69781074e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6560994325520872,0.7975532222386662 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.14243447e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6560994325520872,0.7975532222386662 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006530460443024292 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.655,0.79792066 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65500e+00 -4.44089e-15 -0.00000e+00] (Cartesian), [-9.99999087e-01 -9.99999087e-01 7.35487140e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6550033374738002,0.7979139846130527 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6550033374738002,0.7979139846130527 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006529359345130465 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6538,0.79831956 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.60124e-06 -3.84877e-15 -0.00000e+00] (Cartesian), [-2.08037863e-06 -2.08037863e-06 6.37853744e-47] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6537771962837753,0.7983177284715135 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6537771962837753,0.7983177284715135 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00652812836065789 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6524,0.79876246 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.65240e+00 -4.44089e-15 -0.00000e+00] (Cartesian), [-9.99998325e-01 -9.99998325e-01 1.47068540e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.652406118850883,0.7987694208980949 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.652406118850883,0.7987694208980949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006526752799519293 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6509,0.79928237 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.78743e-06 -5.84718e-15 -0.00000e+00] (Cartesian), [-2.40693896e-06 -2.40693896e-06 1.93822425e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6508736377152693,0.799274566930918 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.47948499e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6508736377152693,0.799274566930918 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006525216460955912 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6492,0.79981914 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.28090e-05 -5.62513e-15 -0.00000e+00] (Cartesian), [-3.51012136e-06 -3.51012137e-06 1.86636115e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.649161573053961,0.799839258763512 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -6.53676415e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.649161573053961,0.799839258763512 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00652350157563816 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6472,0.80047708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64718e+00 -5.77316e-15 -0.00000e+00] (Cartesian), [-9.99980818e-01 -9.99980818e-01 1.91801552e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.647249960252631,0.8004702051299042 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.647249960252631,0.8004702051299042 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006521588679530084 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6451,0.80118515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64509e+00 -6.21725e-15 -0.00000e+00] (Cartesian), [-9.99992620e-01 -9.99992620e-01 2.06892143e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.645116900732076,0.8011747875216002 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 5.63498697e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.645116900732076,0.8011747875216002 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006519456372843434 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6427,0.80196008 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.64269e+00 -6.66134e-15 -0.00000e+00] (Cartesian), [-9.99986745e-01 -9.99986745e-01 2.21962845e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6427382842230855,0.8019611609859623 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6427382842230855,0.8019611609859623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0065170813605690435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6401,0.80283509 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.06017e-06 -5.69914e-15 -0.00000e+00] (Cartesian), [-1.11540441e-06 -1.11540441e-06 1.90133241e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6400878194886994,0.8028382538265737 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.37217002e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6400878194886994,0.8028382538265737 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006514438422433888 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6371,0.80382722 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63709e+00 -7.54952e-15 -0.00000e+00] (Cartesian), [-9.99987082e-01 -9.99987082e-01 2.08547566e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6371369850460047,0.8038157960158063 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.22254568e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6371369850460047,0.8038157960158063 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006511500048994059 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6339,0.80489281 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.51304e-05 -7.54952e-15 -0.00000e+00] (Cartesian), [-4.16373290e-06 -4.16373290e-06 2.52787575e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6338546087697168,0.8049044746436902 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6338546087697168,0.8049044746436902 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00650823681803374 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6302,0.80612638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.63020e+00 -8.43769e-15 -0.00000e+00] (Cartesian), [-9.99998000e-01 -9.99998000e-01 2.83034732e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6302072618814023,0.8061158194983321 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.04543399e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6302072618814023,0.8061158194983321 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006504616837531003 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6262,0.80745684 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.37955e-05 -8.36368e-15 -0.00000e+00] (Cartesian), [-3.80443921e-06 -3.80443921e-06 2.81209760e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.626158613353983,0.8074624389527049 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 6.76598263e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.626158613353983,0.8074624389527049 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006500606487932332 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6217,0.80895712 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.91889e-06 -1.15463e-14 -0.00000e+00] (Cartesian), [-2.73876121e-06 -2.73876122e-06 3.89135491e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6216702433328334,0.8089577785631005 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6216702433328334,0.8089577785631005 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006496169756497691 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6167,0.81062847 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.61670e+00 -1.02141e-14 -0.00000e+00] (Cartesian), [-9.99999766e-01 -9.99999766e-01 4.59036480e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.616700847363028,0.8106164083658477 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -9.95041413e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.616700847363028,0.8106164083658477 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006491268759681395 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6112,0.81244462 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.61120e+00 -1.06581e-14 -0.00000e+00] (Cartesian), [-9.99998118e-01 -9.99998118e-01 6.43312218e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.611206797555028,0.8124538744508043 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.611206797555028,0.8124538744508043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006485863897690049 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6051,0.81448504 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.60509e+00 -1.11022e-14 -0.00000e+00] (Cartesian), [-9.99985501e-01 -9.99985501e-01 8.13283289e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.605142272543519,0.8144866929630853 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.605142272543519,0.8144866929630853 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006480694005664461 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5993,0.81643653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59929e+00 -1.28786e-14 -0.00000e+00] (Cartesian), [-9.99990261e-01 -9.99990261e-01 9.46464474e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5993250551323004,0.8164374878629831 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -4.02818872e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5993250551323004,0.8164374878629831 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006477543903113274 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5957,0.8176433 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59569e+00 -1.19904e-14 -0.00000e+00] (Cartesian), [-9.99987135e-01 -9.99987135e-01 9.70853369e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.595736259452874,0.8176291954515386 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.37223142e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.595736259452874,0.8176291954515386 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006473282828894354 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5909,0.81923752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.59090e+00 -1.28786e-14 -0.00000e+00] (Cartesian), [-9.99999969e-01 -9.99999969e-01 9.51869025e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.590900109701878,0.8192448853397911 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.39616116e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.590900109701878,0.8192448853397911 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006467249864465831 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5841,0.82154516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.26903e-06 -1.25825e-14 -0.00000e+00] (Cartesian), [-2.02814492e-06 -2.02814493e-06 9.32790592e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5840781929217997,0.8215397188638716 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.42132309e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5840781929217997,0.8215397188638716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006458496209215659 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5742,0.82488389 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.57420e+00 -1.11022e-14 -0.00000e+00] (Cartesian), [-9.99997721e-01 -9.99997721e-01 9.15393011e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5742081458243584,0.8248847205905988 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.35084226e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5742081458243584,0.8248847205905988 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006446811633501249 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.561,0.82940185 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.56099e+00 -1.15463e-14 -0.00000e+00] (Cartesian), [-9.99984873e-01 -9.99984873e-01 7.36493345e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.561043868114762,0.8293780616355563 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.11321354e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.561043868114762,0.8293780616355563 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006433936253201483 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5465,0.83437192 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.54650e+00 -1.15463e-14 -0.00000e+00] (Cartesian), [-9.99996362e-01 -9.99996362e-01 7.84984555e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5465129004896947,0.8343672042224103 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.74066623e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5465129004896947,0.8343672042224103 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006421210380331688 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5321,0.83933071 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.53210e+00 -1.11022e-14 -0.00000e+00] (Cartesian), [-9.99998162e-01 -9.99998162e-01 7.19079001e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.532106493665353,0.8393378130104343 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -5.38737148e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.532106493665353,0.8393378130104343 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0064086133960514595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5178,0.8443061 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.51780e+00 -1.11022e-14 -0.00000e+00] (Cartesian), [-9.99999914e-01 -9.99999914e-01 7.23712841e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5178003019773953,0.8442970394857026 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5178003019773953,0.8442970394857026 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006395715132985142 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5031,0.84941909 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.50310e+00 -1.15463e-14 -0.00000e+00] (Cartesian), [-9.99997135e-01 -9.99997135e-01 8.46058460e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5031100353420874,0.8494154390825663 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.73619278e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.5031100353420874,0.8494154390825663 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006382042568770685 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4875,0.85488172 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48750e+00 -1.42109e-14 -0.00000e+00] (Cartesian), [-9.99999965e-01 -9.99999965e-01 9.40232276e-46] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.487500122284765,0.8548863766477408 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-2.33125056e-07 9.99999767e-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: [[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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.487500122284765,0.8548863766477408 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0063674185284746925 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4708,0.86078138 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.18594e-05 -1.50990e-14 -0.00000e+00] (Cartesian), [-3.41694179e-06 -3.41694179e-06 1.18380022e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.470764421755204,0.8607901637904751 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.470764421755204,0.8607901637904751 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006351826531327407 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4529,0.86712618 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.93337e-06 -1.53211e-14 -0.00000e+00] (Cartesian), [-2.29761206e-06 -2.29761206e-06 1.21097977e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4528761998892388,0.8671447504416392 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4528761998892388,0.8671447504416392 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006335257111522106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4338,0.87395888 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.43379e+00 -1.50990e-14 -0.00000e+00] (Cartesian), [-9.99992427e-01 -9.99992427e-01 1.20541624e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4338160052935587,0.8739664294805555 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4338160052935587,0.8739664294805555 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006317707437203436 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.4136,0.88126904 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.58968e-06 -1.45809e-14 -0.00000e+00] (Cartesian), [-2.80928076e-06 -2.80928077e-06 1.18107565e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.413571230965074,0.8812699357265134 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -7.37100182e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.413571230965074,0.8812699357265134 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006299181484820241 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3921,0.88906577 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.39209e+00 -1.28786e-14 -0.00000e+00] (Cartesian), [-9.99986364e-01 -9.99986364e-01 1.14319121e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.392136254931234,0.8890682955471997 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.000000e+00 -1.017036e-16 0.000000e+00] [ 0.000000e+00 1.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 -1.000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.392136254931234,0.8890682955471997 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006279690285169673 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3695,0.8973735 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.36950e+00 -1.33227e-14 -0.00000e+00] (Cartesian), [-9.99996266e-01 -9.99996266e-01 1.19757480e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3695125826828964,0.8973726142813828 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -9.96108606e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3695125826828964,0.8973726142813828 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006259252084423611 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3457,0.90620797 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.34570e+00 -1.42109e-14 -0.00000e+00] (Cartesian), [-9.99997383e-01 -9.99997383e-01 1.28822865e-45] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.345708755010595,0.9061918632913982 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -5.06524371e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.345708755010595,0.9061918632913982 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006237892895743802 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.3207,0.91552986 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.32069e+00 -1.42109e-14 -0.00000e+00] (Cartesian), [-9.99984805e-01 -9.99984805e-01 -2.26168657e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.320740457396372,0.9155324567887755 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.71505377e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.320740457396372,0.9155324567887755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0062156468881714435 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2946,0.92539307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.29459e+00 -1.46549e-14 -0.00000e+00] (Cartesian), [-9.99987854e-01 -9.99987854e-01 -2.17716261e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2946300151197847,0.925397844862907 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.56863395e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2946300151197847,0.925397844862907 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061925581688575485 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2674,0.93578992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.26740e+00 -1.73195e-14 -0.00000e+00] (Cartesian), [-9.99997963e-01 -9.99997963e-01 -3.03635366e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2674066554869627,0.9357874186593277 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -6.0290236e-18 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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2674066554869627,0.9357874186593277 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006168683967502459 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2391,0.94668272 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.23910e+00 -1.77636e-14 -0.00000e+00] (Cartesian), [-9.99997937e-01 -9.99997937e-01 -2.95649385e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.239106681003881,0.9466946499244298 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125056e-07 -9.99999767e-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: [[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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.239106681003881,0.9466946499244298 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061441023093026835 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2098,0.95809708 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.37676e-06 -1.89108e-14 -0.00000e+00] (Cartesian), [-2.60976558e-06 -2.60976559e-06 -3.19786647e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2097748697101895,0.9581029334161387 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.53907938e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2097748697101895,0.9581029334161387 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006118930797574493 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1795,0.96996383 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.07124e-05 -1.97250e-14 -0.00000e+00] (Cartesian), [-3.36924305e-06 -3.36924305e-06 -3.41836341e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1794678628083544,0.9699757161043177 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 4.47512236e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1794678628083544,0.9699757161043177 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007166341248199843 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.273,0.60381913 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.27299e+00 -2.17604e-14 -0.00000e+00] (Cartesian), [-9.99984889e-01 -9.99984889e-01 -3.42790611e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2730394603982367,0.6038026744144257 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2730394603982367,0.6038026744144257 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007177392874322952 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2477,0.60100995 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.04655e-05 -2.13163e-14 -0.00000e+00] (Cartesian), [-3.22246549e-06 -3.22246549e-06 -3.45284901e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2476686034870963,0.6010177920090665 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2476686034870963,0.6010177920090665 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007188127320407993 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.2216,0.59833623 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.22159e+00 -2.08722e-14 -0.00000e+00] (Cartesian), [-9.99991613e-01 -9.99991613e-01 6.95871683e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.221617018796946,0.5983292071845365 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.221617018796946,0.5983292071845365 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007198560500893828 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1949,0.5957307 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.19489e+00 -2.30926e-14 -0.00000e+00] (Cartesian), [-9.99991564e-01 -9.99991564e-01 7.82714286e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.194916951147164,0.5957314238535466 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.194916951147164,0.5957314238535466 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007208708042197847 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1676,0.59322515 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.16760e+00 -2.22045e-14 -0.00000e+00] (Cartesian), [-9.99999798e-01 -9.99999798e-01 8.04443093e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1676006397972385,0.5932191691702112 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1676006397972385,0.5932191691702112 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0072185851083058005 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1397,0.59078893 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.03863e-10 -2.50540e-14 -0.00000e+00] (Cartesian), [-2.24177003e-10 -2.24186217e-10 8.79843850e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1396999978883904,0.5907874246991632 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1396999978883904,0.5907874246991632 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007228206426380445 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1112,0.58845462 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.11118e+00 -2.26485e-14 -0.00000e+00] (Cartesian), [-9.99978640e-01 -9.99978640e-01 8.41874092e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1112464566114135,0.5884314082732391 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 2.1710113e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.1112464566114135,0.5884314082732391 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007237586617080406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.0823,0.5861532 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.69184e-06 -2.30556e-14 -0.00000e+00] (Cartesian), [-3.14438290e-06 -3.14438291e-06 8.14882596e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.082270924478237,0.5861464829549844 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.92358485e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.082270924478237,0.5861464829549844 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0072467396199954555 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.0528,0.58392296 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.05280e+00 -2.35367e-14 -0.00000e+00] (Cartesian), [-9.99998828e-01 -9.99998828e-01 8.80536135e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.0528035781199843,0.5839282880159021 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 9.99999767e-01 -2.33125051e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.0528035781199843,0.5839282880159021 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007255678989440145 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.0229,0.58175924 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.73099e-06 -2.37588e-14 -0.00000e+00] (Cartesian), [-2.88830780e-06 -2.88830781e-06 9.56738931e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.022873807027665,0.5817726570555097 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125051e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.022873807027665,0.5817726570555097 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007264417878680934 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.9925,0.57968254 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.99250e+00 -2.26485e-14 -0.00000e+00] (Cartesian), [-9.99996597e-01 -9.99996597e-01 9.47400365e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.992510182402283,0.5796756136091978 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -1.01256498e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.992510182402283,0.5796756136091978 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007272968941195725 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.9617,0.57764122 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.96169e+00 -2.22045e-14 -0.00000e+00] (Cartesian), [-9.99983004e-01 -9.99983004e-01 9.55313746e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.9617403389074894,0.5776333870511248 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-9.99999767e-01 2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.9617403389074894,0.5776333870511248 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007259804744809024 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.9306,0.57565004 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.94461e-06 -2.26856e-14 -0.00000e+00] (Cartesian), [-1.00478362e-06 -1.00478362e-06 9.49680511e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.930591166158365,0.5756423352651755 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.930591166158365,0.5756423352651755 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007243456650022234 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.8991,0.57369528 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.84396e-06 -2.16493e-14 -0.00000e+00] (Cartesian), [-1.32592021e-06 -1.32592022e-06 9.19236081e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.899088468123213,0.5736990277132937 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.899088468123213,0.5736990277132937 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007227464274830669 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.8673,0.57179228 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.42223e-05 -2.15013e-14 -0.00000e+00] (Cartesian), [-4.96024540e-06 -4.96024541e-06 9.36850100e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.86725733318559,0.571800125458369 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.86725733318559,0.571800125458369 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007211801892455103 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.8351,0.56996226 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.83509e+00 -1.90958e-14 -0.00000e+00] (Cartesian), [-9.99988758e-01 -9.99988758e-01 8.75416008e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.835121872571177,0.5699424410362234 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.835121872571177,0.5699424410362234 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0071964448287529905 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.8027,0.56813073 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.80270e+00 -1.95399e-14 -0.00000e+00] (Cartesian), [-9.99998105e-01 -9.99998105e-01 9.21836760e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.802705312193105,0.5681229274174832 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.802705312193105,0.5681229274174832 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00718136842775529 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.77,0.56635379 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.76999e+00 -2.08722e-14 -0.00000e+00] (Cartesian), [-9.99985484e-01 -9.99985484e-01 9.93117503e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.7700302101204324,0.5663385543621261 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.7700302101204324,0.5663385543621261 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0071665489356431715 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.7371,0.56457565 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.73709e+00 -2.04281e-14 -0.00000e+00] (Cartesian), [-9.99989675e-01 -9.99989675e-01 9.82524444e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.7371182610803833,0.5645864123178668 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.7371182610803833,0.5645864123178668 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.007151962962749722 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.704,0.56286982 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.20132e-06 -2.00950e-14 -0.00000e+00] (Cartesian), [-1.18392432e-06 -1.18392433e-06 9.30002825e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.703990396038477,0.5628636478620254 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.703990396038477,0.5628636478620254 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0071375872376344286 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.6707,0.56116374 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10372e-05 -2.00210e-14 -0.00000e+00] (Cartesian), [-4.13275053e-06 -4.13275053e-06 9.56644341e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.6706668883685976,0.5611674340400079 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=2.6706668883685976,0.5611674340400079 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 0.006539611261456644 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6652,0.79455419 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.48862e-06 6.66135e-16 -0.00000e+00] (Cartesian), [-1.49750209e-06 -1.49750209e-06 0.00000000e+00] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.665183534130668,0.7945691281114452 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -2.1411388e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.665183534130668,0.7945691281114452 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006541078967207679 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6668,0.79404385 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.66680e+00 -2.22045e-15 -0.00000e+00] (Cartesian), [-9.99995989e-01 -9.99995989e-01 8.98423328e-37] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6668147091190395,0.7940343851292043 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125051e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125051e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6668147091190395,0.7940343851292043 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006542554152434163 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6685,0.79348508 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.54203e-05 -2.96060e-15 -0.00000e+00] (Cartesian), [-4.20348765e-06 -4.20348765e-06 1.19673720e-36] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6684537391418983,0.793497400485284 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 1.12276481e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6684537391418983,0.793497400485284 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006544036899344696 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6701,0.79294842 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67010e+00 -3.10862e-15 -0.00000e+00] (Cartesian), [-9.99999807e-01 -9.99999807e-01 1.25558520e-36] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.670100708073275,0.7929581511166744 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.72264008e-20 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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.670100708073275,0.7929581511166744 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006545527224300494 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6718,0.79241789 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.47909e-05 -3.99680e-15 -0.00000e+00] (Cartesian), [-4.02829096e-06 -4.02829096e-06 1.61260938e-36] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6717556272797935,0.7924166380054992 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 7.61386922e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6717556272797935,0.7924166380054992 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006547025149640897 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6734,0.79188218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67339e+00 -5.77316e-15 -0.00000e+00] (Cartesian), [-9.99992237e-01 -9.99992237e-01 2.61070215e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.673418514915214,0.7918728600082865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125052e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.673418514915214,0.7918728600082865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00654853083086966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6751,0.79132541 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.48859e-06 -6.36528e-15 -0.00000e+00] (Cartesian), [-9.49253063e-07 -9.49253065e-07 2.87556260e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6750895342162835,0.791326767758269 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.0000000e+00 -1.0059739e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6750895342162835,0.791326767758269 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006550044576884385 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6768,0.79076915 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.03277e-05 -6.14323e-15 -0.00000e+00] (Cartesian), [-2.80890639e-06 -2.80890639e-06 2.77233098e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6767690168654004,0.7907782565616865 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 2.33125053e-07 -9.99999767e-01 0.00000000e+00] [-9.99999534e-01 -2.33125052e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6767690168654004,0.7907782565616865 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006551566104053009 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6785,0.7902134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.44515e-05 -7.40149e-15 -0.00000e+00] (Cartesian), [-3.92868569e-06 -3.92868570e-06 3.33419965e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.678456645440701,0.7902274365698766 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -7.06730574e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.678456645440701,0.7902274365698766 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006540797313954794 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6799,0.79415202 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.67988e+00 -7.99361e-15 -0.00000e+00] (Cartesian), [-9.99981610e-01 -9.99981610e-01 2.99463281e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6799476739330044,0.7941369652828889 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.15813441e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6799476739330044,0.7941369652828889 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00650927908940198 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6811,0.80573742 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68109e+00 -7.54952e-15 -0.00000e+00] (Cartesian), [-9.99989294e-01 -9.99989294e-01 3.40343674e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.681129410725189,0.8057286536225308 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.41106358e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.681129410725189,0.8057286536225308 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006464792929452268 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6822,0.82247026 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.82670e-06 -7.84557e-15 -0.00000e+00] (Cartesian), [-2.39714396e-06 -2.39714396e-06 3.54965211e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.682173519904463,0.82247674976462 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.682173519904463,0.82247674976462 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00636130014029938 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6826,0.86327595 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.83359e-06 -8.51171e-15 -0.00000e+00] (Cartesian), [-1.04100417e-06 -1.04100418e-06 3.85571689e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6825884992391256,0.8632763138245951 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -1.92487661e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6825884992391256,0.8632763138245951 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006155212424194944 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6845,0.95291084 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.35530e-06 -7.84558e-15 -0.00000e+00] (Cartesian), [-1.18206417e-06 -1.18206417e-06 3.51488620e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6844869341011335,0.9529241852228377 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -6.05910838e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6844869341011335,0.9529241852228377 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061557894251864954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6873,0.9526754 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.68728e+00 -7.54952e-15 -0.00000e+00] (Cartesian), [-9.99981142e-01 -9.99981142e-01 3.98035565e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6873495350634813,0.9526562488338393 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -3.33578975e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6873495350634813,0.9526562488338393 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006156601315000906 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6902,0.95227901 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69018e+00 -7.10543e-15 -0.00000e+00] (Cartesian), [-9.99982298e-01 -9.99982298e-01 3.77806276e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6902453256580854,0.9522794094678414 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -4.79240543e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6902453256580854,0.9522794094678414 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061575585737179556 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6932,0.95183039 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.36679e-06 -6.88338e-15 -0.00000e+00] (Cartesian), [-2.26547354e-06 -2.26547354e-06 3.07282540e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6931748996403764,0.9518353522748937 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 2.35057272e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6931748996403764,0.9518353522748937 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00615861928752766 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6961,0.95135413 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69609e+00 -7.99361e-15 -0.00000e+00] (Cartesian), [-9.99986816e-01 -9.99986816e-01 3.56425703e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.696138729753909,0.9513436263008788 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.696138729753909,0.9513436263008788 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006159760495887587 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6991,0.95082588 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.69909e+00 -8.43769e-15 -0.00000e+00] (Cartesian), [-9.99987062e-01 -9.99987062e-01 3.75872311e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6991378585759365,0.9508149628064232 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.47985799e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.6991378585759365,0.9508149628064232 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006160967889248291 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7022,0.9502458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.99824e-06 -1.01400e-14 -0.00000e+00] (Cartesian), [-2.43052931e-06 -2.43052931e-06 4.51263678e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.702173005273766,0.9502560655381838 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.0000000e+00 -8.4900205e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.702173005273766,0.9502560655381838 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006162232172180699 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7052,0.94969232 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.70518e+00 -1.19904e-14 -0.00000e+00] (Cartesian), [-9.99982408e-01 -9.99982408e-01 5.33080631e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7052451837435125,0.9496713037069188 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7052451837435125,0.9496713037069188 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006163546815863153 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7084,0.94906159 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.49340e-05 -1.22865e-14 -0.00000e+00] (Cartesian), [-4.02712232e-06 -4.02712233e-06 5.45558108e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.708355197863541,0.949063757527583 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 -2.89533287e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.708355197863541,0.949063757527583 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061649076965911214 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7115,0.94843055 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71150e+00 -1.42109e-14 -0.00000e+00] (Cartesian), [-9.99998721e-01 -9.99998721e-01 1.28151118e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7115047466371416,0.9484353892433846 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.000000e+00 6.377755e-17 0.000000e+00] [ 0.000000e+00 1.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 -1.000000e+00]] INFO:kim_tools.symmetry_util.core:Found matching rotation with point group op: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]] INFO:kim_tools.aflow_util.core:Found set of parameters for prototype AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7115047466371416,0.9484353892433846 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006166310479604954 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7147,0.94777506 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.19657e-06 -1.29526e-14 -0.00000e+00] (Cartesian), [-5.91319323e-07 -5.91319327e-07 4.82317052e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7146934102876674,0.9477882536108412 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7146934102876674,0.9477882536108412 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061677533124273164 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7179,0.94712069 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.71789e+00 -1.55431e-14 -0.00000e+00] (Cartesian), [-9.99991075e-01 -9.99991075e-01 5.77993761e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.717923181992972,0.9471232561368397 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[-1.00000000e+00 1.09462517e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.717923181992972,0.9471232561368397 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006169234339718406 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7212,0.94644201 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.61839e-06 -1.48770e-14 -0.00000e+00] (Cartesian), [-4.34911347e-07 -4.34911351e-07 5.52453888e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7211951448262335,0.9464413018156397 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7211951448262335,0.9464413018156397 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006170752242289966 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7245,0.94573768 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.72450e+00 -1.64313e-14 -0.00000e+00] (Cartesian), [-9.99997171e-01 -9.99997171e-01 5.79243782e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7245105355837524,0.9457430470758793 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.44211123e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7245105355837524,0.9457430470758793 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006172306040466855 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7279,0.94500925 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.80423e-06 -1.68014e-14 -0.00000e+00] (Cartesian), [-2.62998132e-06 -2.62998132e-06 6.22303302e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7278705873249764,0.9450289911374465 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7278705873249764,0.9450289911374465 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00617389504490474 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7313,0.94428215 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.80004e-06 -1.96139e-14 -0.00000e+00] (Cartesian), [-2.09044808e-06 -2.09044808e-06 7.25428614e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.731276599892912,0.9442994992388923 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.731276599892912,0.9442994992388923 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061755189032002495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7347,0.94355638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73469e+00 -1.86517e-14 -0.00000e+00] (Cartesian), [-9.99989278e-01 -9.99989278e-01 6.88974257e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.734730045637153,0.9435547818685084 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.734730045637153,0.9435547818685084 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006177177316230986 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7382,0.9428067 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.73819e+00 -1.95399e-14 -0.00000e+00] (Cartesian), [-9.99988689e-01 -9.99988689e-01 7.20735280e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.738232283575508,0.9427950254003726 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.738232283575508,0.9427950254003726 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006178870597120651 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7418,0.94200652 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.81927e-06 -1.83557e-14 -0.00000e+00] (Cartesian), [-1.28795997e-06 -1.28795997e-06 6.75917016e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.741785542175316,0.9420201365305357 --webpage INFO:kim_tools.symmetry_util.core:Attempting to match fractional rotation: [[ 1.00000000e+00 -2.81686554e-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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.741785542175316,0.9420201365305357 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006180598099948404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7454,0.94123458 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.33735e-06 -2.02801e-14 -0.00000e+00] (Cartesian), [-8.91055404e-07 -8.91055410e-07 7.45610916e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7453899879436174,0.9412304616721685 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7453899879436174,0.9412304616721685 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006182360496051364 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.749,0.94043745 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.74898e+00 -2.04281e-14 -0.00000e+00] (Cartesian), [-9.99981818e-01 -9.99981818e-01 7.19818567e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.749048164157427,0.9404257457067613 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.749048164157427,0.9404257457067613 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006184158175228861 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7528,0.93959177 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.26924e-05 -2.18344e-14 -0.00000e+00] (Cartesian), [-3.38214900e-06 -3.38214901e-06 8.00239163e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.752761922882991,0.939605864159457 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.752761922882991,0.939605864159457 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006185991551890594 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7565,0.93877279 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.75649e+00 -2.26485e-14 -0.00000e+00] (Cartesian), [-9.99988540e-01 -9.99988540e-01 8.28677509e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7565330499396414,0.9387706831152572 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7565330499396414,0.9387706831152572 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006187861271527612 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7604,0.93790554 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.21111e-05 -2.24265e-14 -0.00000e+00] (Cartesian), [-3.22072572e-06 -3.22072573e-06 8.19215007e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7603636668196962,0.9379199654298351 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7603636668196962,0.9379199654298351 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061897679432626595 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7643,0.93704009 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.47492e-05 -2.24265e-14 -0.00000e+00] (Cartesian), [-3.91822473e-06 -3.91822474e-06 8.17777930e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.764255752364784,0.9370534928747123 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.764255752364784,0.9370534928747123 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006191712411426196 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7682,0.93617642 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.76820e+00 -2.30926e-14 -0.00000e+00] (Cartesian), [-9.99996912e-01 -9.99996912e-01 8.10490753e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7682116363002467,0.9361709429046058 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7682116363002467,0.9361709429046058 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006193695544369157 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7722,0.93528975 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77219e+00 -2.39808e-14 -0.00000e+00] (Cartesian), [-9.99988415e-01 -9.99988415e-01 8.71434007e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.77223370022044,0.9352719850630455 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.77223370022044,0.9352719850630455 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0061957183391869106 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7763,0.93435373 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.77629e+00 -2.48690e-14 -0.00000e+00] (Cartesian), [-9.99990876e-01 -9.99990876e-01 9.02189398e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.776324453805854,0.9343562337517551 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.776324453805854,0.9343562337517551 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006197781897444128 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7805,0.93342151 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.47132e-06 -2.67194e-14 -0.00000e+00] (Cartesian), [-1.18273664e-06 -1.18273664e-06 9.67613067e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7804865860307326,0.9334232596674887 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7804865860307326,0.9334232596674887 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006199887376024495 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7847,0.93249135 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.78469e+00 -2.70894e-14 -0.00000e+00] (Cartesian), [-9.99991318e-01 -9.99991318e-01 9.79193943e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.784722858369494,0.9324726123958874 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.784722858369494,0.9324726123958874 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006202036163940267 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.789,0.93151227 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.78899e+00 -2.88658e-14 -0.00000e+00] (Cartesian), [-9.99987744e-01 -9.99987744e-01 1.07150445e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7890364376694365,0.9315037410276692 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7890364376694365,0.9315037410276692 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006204229648898717 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7934,0.93051089 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.79339e+00 -2.79776e-14 -0.00000e+00] (Cartesian), [-9.99989331e-01 -9.99989331e-01 9.77307891e-35] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.793430470391158,0.9305161000481315 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.793430470391158,0.9305161000481315 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006206469394405096 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7979,0.92951368 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.79790e+00 -2.88658e-14 -0.00000e+00] (Cartesian), [-9.99997784e-01 -9.99997784e-01 1.03739553e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7979084147655042,0.9295090699107096 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.7979084147655042,0.9295090699107096 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0062087571312668755 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8025,0.92846811 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.65501e-06 -2.89398e-14 -0.00000e+00] (Cartesian), [-2.27615229e-06 -2.27615230e-06 1.03801102e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.802474034975989,0.928481961582575 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.802474034975989,0.928481961582575 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0062110947502590184 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8071,0.92745134 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.80709e+00 -3.06422e-14 -0.00000e+00] (Cartesian), [-9.99989136e-01 -9.99989136e-01 1.06671499e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.807131359988631,0.9274340205734716 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.807131359988631,0.9274340205734716 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006213484080281457 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8119,0.92636218 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.20868e-06 -2.99760e-14 -0.00000e+00] (Cartesian), [-1.36643179e-06 -1.36643180e-06 1.07071993e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8118843739735735,0.9263645269152959 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8118843739735735,0.9263645269152959 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006215927490136223 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8167,0.92527576 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.81669e+00 -2.84217e-14 -0.00000e+00] (Cartesian), [-9.99987429e-01 -9.99987429e-01 -1.89475191e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8167379817493523,0.9252725264456623 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8167379817493523,0.9252725264456623 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006218427269177937 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8217,0.92414371 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.99848e-07 -2.90138e-14 -0.00000e+00] (Cartesian), [-2.61624086e-07 -2.61624094e-07 -1.99012987e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8216970004555146,0.9241571091119984 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8216970004555146,0.9241571091119984 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006220985970859716 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8268,0.92301662 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.10870e-05 -3.05681e-14 -0.00000e+00] (Cartesian), [-2.89722388e-06 -2.89722389e-06 -2.09103653e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.826766738941272,0.9230172560826848 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.826766738941272,0.9230172560826848 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006223606443079662 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.832,0.92184238 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.56428e-05 -3.06422e-14 -0.00000e+00] (Cartesian), [-4.08220030e-06 -4.08220031e-06 -2.09003213e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8319530716339147,0.9218518275694649 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8319530716339147,0.9218518275694649 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006226291743209491 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8373,0.92064733 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.25716e-05 -3.20484e-14 -0.00000e+00] (Cartesian), [-3.27618991e-06 -3.27618992e-06 -2.17921797e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.837262285316006,0.9206596020203255 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.837262285316006,0.9206596020203255 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006229045199332061 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8427,0.91943165 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.84270e+00 -3.19744e-14 -0.00000e+00] (Cartesian), [-9.99999688e-01 -9.99999688e-01 -2.10734213e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8427011986653654,0.9194392502592994 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8427011986653654,0.9194392502592994 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006231870466264584 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8483,0.91817166 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.57567e-06 -3.23445e-14 -0.00000e+00] (Cartesian), [-1.96858736e-06 -1.96858737e-06 -2.18584899e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.848277272991105,0.9181893122997598 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.848277272991105,0.9181893122997598 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006234771573795714 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.854,0.91691749 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.30212e-07 -3.28626e-14 -0.00000e+00] (Cartesian), [-1.11627433e-07 -1.11627442e-07 -2.21363266e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.853998709363633,0.9169081779662045 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.853998709363633,0.9169081779662045 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006237752975878278 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8599,0.91559367 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-8.48381e-06 -3.33067e-14 -0.00000e+00] (Cartesian), [-2.19794967e-06 -2.19794968e-06 -2.23610449e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.859874548572125,0.9155940674611622 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.859874548572125,0.9155940674611622 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006240819561838526 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8659,0.91425024 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.8659e+00 -3.5083e-14 -0.0000e+00] (Cartesian), [-9.99996197e-01 -9.99996197e-01 -2.34717315e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8659147007815458,0.9142450290285619 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8659147007815458,0.9142450290285619 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006243976752930525 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8721,0.91286382 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.87209e+00 -3.50830e-14 -0.00000e+00] (Cartesian), [-9.99989635e-01 -9.99989635e-01 -2.33870976e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.872130135931759,0.9128588994231017 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.872130135931759,0.9128588994231017 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006247230584159113 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8785,0.91143483 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.87849e+00 -3.68594e-14 -0.00000e+00] (Cartesian), [-9.99988900e-01 -9.99988900e-01 -2.50864042e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.878533052322862,0.9114332715550182 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.878533052322862,0.9114332715550182 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006250587842612404 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8851,0.90996371 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.88509e+00 -3.73035e-14 -0.00000e+00] (Cartesian), [-9.99987868e-01 -9.99987868e-01 -2.46871388e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8851371361898046,0.9099654381709299 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8851371361898046,0.9099654381709299 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00625405602516652 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.892,0.90845324 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.41546e-05 -3.70815e-14 -0.00000e+00] (Cartesian), [-3.63688448e-06 -3.63688450e-06 -2.44466985e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8919575362868017,0.9084524153654676 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8919575362868017,0.9084524153654676 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0062576436976767135 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.899,0.9068992 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.89900e+00 -3.77476e-14 -0.00000e+00] (Cartesian), [-9.99997047e-01 -9.99997047e-01 -2.47886785e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8990115138110797,0.9068907916923974 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.8990115138110797,0.9068907916923974 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006261360538503013 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9063,0.90528121 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.90629e+00 -3.99680e-14 -0.00000e+00] (Cartesian), [-9.99992685e-01 -9.99992685e-01 -2.55388004e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.906318576523498,0.9052767168499722 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.906318576523498,0.9052767168499722 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006265217591570828 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9139,0.90359999 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.91390e+00 -4.04121e-14 -0.00000e+00] (Cartesian), [-9.99999750e-01 -9.99999750e-01 -2.57174053e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.913900980420465,0.9036058006523298 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.913900980420465,0.9036058006523298 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006269227547510316 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9218,0.90188179 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.23376e-06 -4.10783e-14 -0.00000e+00] (Cartesian), [-1.33453540e-06 -1.33453541e-06 -2.66345846e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.921784298711146,0.9018730023369453 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.921784298711146,0.9018730023369453 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0062734051058872175 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.93,0.90007634 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-6.15036e-07 -4.41869e-14 -0.00000e+00] (Cartesian), [-1.56497777e-07 -1.56497790e-07 -2.85174443e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.929998154893121,0.900072487933296 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.929998154893121,0.900072487933296 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006277767408657541 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9386,0.89818717 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-7.63181e-06 -4.32247e-14 -0.00000e+00] (Cartesian), [-1.93770739e-06 -1.93770741e-06 -2.77612666e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.938577104560707,0.8981974610119466 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.938577104560707,0.8981974610119466 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00628233463248063 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9476,0.89624075 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.27208e-05 -4.43349e-14 -0.00000e+00] (Cartesian), [-3.22244476e-06 -3.22244478e-06 -2.83317918e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.947561837641264,0.8962399305029736 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.947561837641264,0.8962399305029736 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006287130917470344 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.957,0.89418752 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.9570e+00 -4.4853e-14 -0.0000e+00] (Cartesian), [-9.99999735e-01 -9.99999735e-01 -2.91122370e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9570010489617653,0.8941903420444417 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9570010489617653,0.8941903420444417 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006292185382846001 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.967,0.89203428 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-1.54961e-05 -4.58892e-14 -0.00000e+00] (Cartesian), [-3.90629735e-06 -3.90629736e-06 -2.90060868e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9669535115543826,0.8920371833803898 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9669535115543826,0.8920371833803898 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006297533618196999 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9775,0.88975487 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-2.96283e-06 -4.61113e-14 -0.00000e+00] (Cartesian), [-7.44899207e-07 -7.44899220e-07 -2.89734258e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9774911115005427,0.8897664018792685 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9774911115005427,0.8897664018792685 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006303220154942053 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9887,0.88735678 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-3.98870e+00 -4.79616e-14 -0.00000e+00] (Cartesian), [-9.99999036e-01 -9.99999036e-01 -2.99458596e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9887038445967273,0.88736042878032 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=3.9887038445967273,0.88736042878032 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006309301570792716 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0007,0.88479516 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.00070e+00 -5.10703e-14 -0.00000e+00] (Cartesian), [-9.99998462e-01 -9.99998462e-01 -3.10652600e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.000706153166412,0.8847969716879528 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.000706153166412,0.8847969716879528 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006315851737993496 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0136,0.88205103 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.01358e+00 -5.19584e-14 -0.00000e+00] (Cartesian), [-9.99983160e-01 -9.99983160e-01 -3.19789606e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0136475914802245,0.8820469579890536 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0136475914802245,0.8820469579890536 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006322970204401769 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0277,0.87908732 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.02769e+00 -5.19584e-14 -0.00000e+00] (Cartesian), [-9.99990098e-01 -9.99990098e-01 -3.17195305e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.027729883406668,0.8790712573321998 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.027729883406668,0.8790712573321998 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.0063307964639423816 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0432,0.87581619 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.04319e+00 -5.19584e-14 -0.00000e+00] (Cartesian), [-9.99988623e-01 -9.99988623e-01 -3.14505083e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.043235999341061,0.8758151085868034 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.043235999341061,0.8758151085868034 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006339536733986813 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0606,0.87218638 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.08067e-06 -5.09962e-14 -0.00000e+00] (Cartesian), [-1.25121633e-06 -1.25121635e-06 -3.05658174e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0605847580006875,0.8721976620609179 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0605847580006875,0.8721976620609179 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006349518235001866 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.0804,0.86810117 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.08039e+00 -5.24025e-14 -0.00000e+00] (Cartesian), [-9.99987377e-01 -9.99987377e-01 -3.04500230e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.080441508486824,0.8680908166111867 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.080441508486824,0.8680908166111867 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.00636132076271233 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.104,0.86325536 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.38028e-06 -5.47710e-14 -0.00000e+00] (Cartesian), [-1.06732310e-06 -1.06732311e-06 -1.11261687e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.103986859145,0.863267918028949 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.103986859145,0.863267918028949 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006376174465802299 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.1337,0.85724653 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-4.13369e+00 -5.41789e-14 -0.00000e+00] (Cartesian), [-9.99990411e-01 -9.99990411e-01 -1.08404765e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.1337296375047075,0.8572488494228341 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.1337296375047075,0.8572488494228341 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006397946322205337 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.1776,0.84852547 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-9.66809e-06 -5.68434e-14 -0.00000e+00] (Cartesian), [-2.31428502e-06 -2.31428503e-06 -1.11207048e-33] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.177570995729937,0.848527085713812 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=4.177570995729937,0.848527085713812 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 1 INFO:kim_tools.aflow_util.core:Attempting to find NN distance by searching within covalent radii times 2 INFO:kim_tools.aflow_util.core:Automatically set max fractional residual for solving position equations to 0.006890465252281661 INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=5.3249,0.67926158 --webpage INFO:kim_tools.aflow_util.core:Initial shift (to SOME standard origin, not necessarily the desired one): [-5.32490e+00 -7.01661e-14 -0.00000e+00] (Cartesian), [-9.99998075e-01 -9.99998075e-01 -7.49279646e-34] (fractional) INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --equations_only INFO:kim_tools.aflow_util.core:Additionally shifting atoms by internal fractional translation [0.0, 0.0, 0.0] INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=5.32491025184313,0.679269078670503 --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 AB2_hP3_191_a_c that is unrotated INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --params=5.32491025184313,0.679269078670503 INFO:kim_tools.aflow_util.core:aflow --np=4 --version INFO:kim_tools.aflow_util.core:aflow --np=4 --proto=AB2_hP3_191_a_c --parameter_symbols_only