element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:12:38 -1262.676603 5.450681 BFGS: 1 16:12:39 -1268.875001 2.373486 BFGS: 2 16:12:41 -1270.932813 0.898393 BFGS: 3 16:12:44 -1271.770237 0.514112 BFGS: 4 16:12:46 -1272.092881 0.405599 BFGS: 5 16:12:51 -1272.246644 0.268532 BFGS: 6 16:12:54 -1272.378067 0.269291 BFGS: 7 16:12:57 -1272.480538 0.269846 BFGS: 8 16:12:59 -1272.584201 0.175344 BFGS: 9 16:13:00 -1272.624397 0.165944 BFGS: 10 16:13:01 -1272.643071 0.121872 BFGS: 11 16:13:03 -1272.662850 0.106832 BFGS: 12 16:13:04 -1272.679938 0.099353 BFGS: 13 16:13:06 -1272.688870 0.068485 BFGS: 14 16:13:07 -1272.693413 0.056825 BFGS: 15 16:13:08 -1272.697511 0.050873 BFGS: 16 16:13:10 -1272.701143 0.053190 BFGS: 17 16:13:11 -1272.702834 0.057131 BFGS: 18 16:13:12 -1272.703320 0.058613 BFGS: 19 16:13:14 -1272.703594 0.059332 BFGS: 20 16:13:16 -1272.704050 0.059493 BFGS: 21 16:13:18 -1272.704763 0.059033 BFGS: 22 16:13:20 -1272.705891 0.057356 BFGS: 23 16:13:21 -1272.707613 0.054317 BFGS: 24 16:13:23 -1272.710092 0.049828 BFGS: 25 16:13:23 -1272.712995 0.045176 BFGS: 26 16:13:24 -1272.715781 0.041940 BFGS: 27 16:13:25 -1272.718405 0.051773 BFGS: 28 16:13:27 -1272.721978 0.061138 BFGS: 29 16:13:28 -1272.725808 0.063793 BFGS: 30 16:13:29 -1272.729836 0.064557 BFGS: 31 16:13:30 -1272.733953 0.066295 BFGS: 32 16:13:31 -1272.738058 0.065332 BFGS: 33 16:13:32 -1272.742061 0.062443 BFGS: 34 16:13:33 -1272.745880 0.058150 BFGS: 35 16:13:35 -1272.749443 0.052835 BFGS: 36 16:13:36 -1272.752694 0.046781 BFGS: 37 16:13:37 -1272.755590 0.040200 BFGS: 38 16:13:38 -1272.758098 0.033255 BFGS: 39 16:13:39 -1272.760194 0.026520 BFGS: 40 16:13:40 -1272.761861 0.021463 BFGS: 41 16:13:42 -1272.763087 0.016857 BFGS: 42 16:13:43 -1272.763865 0.011689 BFGS: 43 16:13:44 -1272.764194 0.006292 BFGS: 44 16:13:45 -1272.764248 0.005318 BFGS: 45 16:13:46 -1272.764406 0.002980 BFGS: 46 16:13:47 -1272.764422 0.001207 BFGS: 47 16:13:48 -1272.764424 0.000394 BFGS: 48 16:13:48 -1272.764424 0.000175 BFGS: 49 16:13:49 -1272.764424 0.000013 BFGS: 50 16:13:49 -1272.764424 0.000006 BFGS: 51 16:13:49 -1272.764424 0.000001 BFGS: 52 16:13:50 -1272.764424 0.000000 BFGS: 53 16:13:51 -1272.764424 0.000000 BFGS: 54 16:13:51 -1272.764424 0.000000 BFGS: 55 16:13:52 -1272.764424 0.000000 Minimization converged after 55 steps. Maximum force component: 4.622669226379984e-09 eV/Angstrom Maximum stress component: 1.5093360708885863e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.06810933e-01 8.93189067e-01 1.46808843e-01] [1.06810933e-01 2.13621865e-01 1.46808843e-01] [7.86378135e-01 8.93189067e-01 1.46808843e-01] [8.93189067e-01 1.06810933e-01 8.53191157e-01] [2.13621865e-01 1.06810933e-01 8.53191157e-01] [8.93189067e-01 7.86378135e-01 8.53191157e-01] [7.73477599e-01 2.26522401e-01 4.80142177e-01] [7.73477599e-01 5.46955199e-01 4.80142177e-01] [4.53044801e-01 2.26522401e-01 4.80142177e-01] [5.59855734e-01 4.40144266e-01 1.86524490e-01] [8.80288532e-01 4.40144266e-01 1.86524490e-01] [5.59855734e-01 1.19711468e-01 1.86524490e-01] [4.40144266e-01 5.59855734e-01 8.13475510e-01] [4.40144266e-01 8.80288532e-01 8.13475510e-01] [1.19711468e-01 5.59855734e-01 8.13475510e-01] [2.26522401e-01 7.73477599e-01 5.19857823e-01] [5.46955199e-01 7.73477599e-01 5.19857823e-01] [2.26522401e-01 4.53044801e-01 5.19857823e-01] [1.44471841e-01 8.55528159e-01 9.69872090e-02] [1.44471841e-01 2.88943682e-01 9.69872090e-02] [7.11056318e-01 8.55528159e-01 9.69872090e-02] [8.55528159e-01 1.44471841e-01 9.03012791e-01] [2.88943682e-01 1.44471841e-01 9.03012791e-01] [8.55528159e-01 7.11056318e-01 9.03012791e-01] [8.11138508e-01 1.88861492e-01 4.30320542e-01] [8.11138508e-01 6.22277015e-01 4.30320542e-01] [3.77722985e-01 1.88861492e-01 4.30320542e-01] [5.22194826e-01 4.77805174e-01 2.36346124e-01] [9.55610349e-01 4.77805174e-01 2.36346124e-01] [5.22194826e-01 4.43896514e-02 2.36346124e-01] [4.77805174e-01 5.22194826e-01 7.63653876e-01] [4.77805174e-01 9.55610349e-01 7.63653876e-01] [4.43896514e-02 5.22194826e-01 7.63653876e-01] [1.88861492e-01 8.11138508e-01 5.69679458e-01] [6.22277015e-01 8.11138508e-01 5.69679458e-01] [1.88861492e-01 3.77722985e-01 5.69679458e-01] [7.02845171e-01 1.29051601e-01 1.56206353e-01] [8.70948399e-01 5.73793570e-01 1.56206353e-01] [4.26206430e-01 2.97154829e-01 1.56206353e-01] [1.29051601e-01 7.02845171e-01 8.43793647e-01] [5.73793570e-01 8.70948399e-01 8.43793647e-01] [2.97154829e-01 4.26206430e-01 8.43793647e-01] [3.69511838e-01 4.62384934e-01 4.89539687e-01] [5.37615066e-01 9.07126903e-01 4.89539687e-01] [9.28730965e-02 6.30488162e-01 4.89539687e-01] [7.95718268e-01 3.61785043e-02 1.77126980e-01] [2.40460237e-01 2.04281732e-01 1.77126980e-01] [9.63821496e-01 7.59539763e-01 1.77126980e-01] [3.61785043e-02 7.95718268e-01 8.22873020e-01] [2.04281732e-01 2.40460237e-01 8.22873020e-01] [7.59539763e-01 9.63821496e-01 8.22873020e-01] [4.62384934e-01 3.69511838e-01 5.10460313e-01] [9.07126903e-01 5.37615066e-01 5.10460313e-01] [6.30488162e-01 9.28730965e-02 5.10460313e-01] [2.97154829e-01 8.70948399e-01 8.43793647e-01] [1.29051601e-01 4.26206430e-01 8.43793647e-01] [5.73793570e-01 7.02845171e-01 8.43793647e-01] [8.70948399e-01 2.97154829e-01 1.56206353e-01] [4.26206430e-01 1.29051601e-01 1.56206353e-01] [7.02845171e-01 5.73793570e-01 1.56206353e-01] [9.63821496e-01 2.04281732e-01 1.77126980e-01] [7.95718268e-01 7.59539763e-01 1.77126980e-01] [2.40460237e-01 3.61785043e-02 1.77126980e-01] [5.37615066e-01 6.30488162e-01 4.89539687e-01] [9.28730965e-02 4.62384934e-01 4.89539687e-01] [3.69511838e-01 9.07126903e-01 4.89539687e-01] [6.30488162e-01 5.37615066e-01 5.10460313e-01] [4.62384934e-01 9.28730965e-02 5.10460313e-01] [9.07126903e-01 3.69511838e-01 5.10460313e-01] [2.04281732e-01 9.63821496e-01 8.22873020e-01] [7.59539763e-01 7.95718268e-01 8.22873020e-01] [3.61785043e-02 2.40460237e-01 8.22873020e-01] [6.09762616e-01 6.14583844e-02 1.07297117e-01] [9.38541616e-01 5.48304231e-01 1.07297117e-01] [4.51695769e-01 3.90237384e-01 1.07297117e-01] [6.14583844e-02 6.09762616e-01 8.92702883e-01] [5.48304231e-01 9.38541616e-01 8.92702883e-01] [3.90237384e-01 4.51695769e-01 8.92702883e-01] [2.76429282e-01 3.94791718e-01 4.40630451e-01] [6.05208282e-01 8.81637565e-01 4.40630451e-01] [1.18362435e-01 7.23570718e-01 4.40630451e-01] [7.28125051e-01 9.43095949e-01 2.26036216e-01] [2.14970898e-01 2.71874949e-01 2.26036216e-01] [5.69040508e-02 7.85029102e-01 2.26036216e-01] [9.43095949e-01 7.28125051e-01 7.73963784e-01] [2.71874949e-01 2.14970898e-01 7.73963784e-01] [7.85029102e-01 5.69040508e-02 7.73963784e-01] [3.94791718e-01 2.76429282e-01 5.59369549e-01] [8.81637565e-01 6.05208282e-01 5.59369549e-01] [7.23570718e-01 1.18362435e-01 5.59369549e-01] [3.90237384e-01 9.38541616e-01 8.92702883e-01] [6.14583844e-02 4.51695769e-01 8.92702883e-01] [5.48304231e-01 6.09762616e-01 8.92702883e-01] [9.38541616e-01 3.90237384e-01 1.07297117e-01] [4.51695769e-01 6.14583844e-02 1.07297117e-01] [6.09762616e-01 5.48304231e-01 1.07297117e-01] [5.69040508e-02 2.71874949e-01 2.26036216e-01] [7.28125051e-01 7.85029102e-01 2.26036216e-01] [2.14970898e-01 9.43095949e-01 2.26036216e-01] [6.05208282e-01 7.23570718e-01 4.40630451e-01] [1.18362435e-01 3.94791718e-01 4.40630451e-01] [2.76429282e-01 8.81637565e-01 4.40630451e-01] [7.23570718e-01 6.05208282e-01 5.59369549e-01] [3.94791718e-01 1.18362435e-01 5.59369549e-01] [8.81637565e-01 2.76429282e-01 5.59369549e-01] [2.71874949e-01 5.69040508e-02 7.73963784e-01] [7.85029102e-01 7.28125051e-01 7.73963784e-01] [9.43095949e-01 2.14970898e-01 7.73963784e-01] [6.26684685e-01 6.85227507e-01 7.67019731e-02] [3.14772493e-01 9.41457178e-01 7.67019731e-02] [5.85428222e-02 3.73315315e-01 7.67019731e-02] [6.85227507e-01 6.26684685e-01 9.23298027e-01] [9.41457178e-01 3.14772493e-01 9.23298027e-01] [3.73315315e-01 5.85428222e-02 9.23298027e-01] [2.93351352e-01 1.85608406e-02 4.10035306e-01] [9.81439159e-01 2.74790511e-01 4.10035306e-01] [7.25209489e-01 7.06648648e-01 4.10035306e-01] [3.51894174e-01 9.60018018e-01 2.56631360e-01] [6.08123844e-01 6.48105826e-01 2.56631360e-01] [3.99819816e-02 3.91876156e-01 2.56631360e-01] [9.60018018e-01 3.51894174e-01 7.43368640e-01] [6.48105826e-01 6.08123844e-01 7.43368640e-01] [3.91876156e-01 3.99819816e-02 7.43368640e-01] [1.85608406e-02 2.93351352e-01 5.89964694e-01] [2.74790511e-01 9.81439159e-01 5.89964694e-01] [7.06648648e-01 7.25209489e-01 5.89964694e-01] [3.73315315e-01 3.14772493e-01 9.23298027e-01] [6.85227507e-01 5.85428222e-02 9.23298027e-01] [9.41457178e-01 6.26684685e-01 9.23298027e-01] [3.14772493e-01 3.73315315e-01 7.67019731e-02] [5.85428222e-02 6.85227507e-01 7.67019731e-02] [6.26684685e-01 9.41457178e-01 7.67019731e-02] [3.99819816e-02 6.48105826e-01 2.56631360e-01] [3.51894174e-01 3.91876156e-01 2.56631360e-01] [6.08123844e-01 9.60018018e-01 2.56631360e-01] [9.81439159e-01 7.06648648e-01 4.10035306e-01] [7.25209489e-01 1.85608406e-02 4.10035306e-01] [2.93351352e-01 2.74790511e-01 4.10035306e-01] [7.06648648e-01 9.81439159e-01 5.89964694e-01] [1.85608406e-02 7.25209489e-01 5.89964694e-01] [2.74790511e-01 2.93351352e-01 5.89964694e-01] [6.48105826e-01 3.99819816e-02 7.43368640e-01] [3.91876156e-01 3.51894174e-01 7.43368640e-01] [9.60018018e-01 6.08123844e-01 7.43368640e-01] [4.90510585e-01 8.24761633e-01 4.33125593e-02] [1.75238367e-01 6.65748952e-01 4.33125593e-02] [3.34251048e-01 5.09489415e-01 4.33125593e-02] [8.24761633e-01 4.90510585e-01 9.56687441e-01] [6.65748952e-01 1.75238367e-01 9.56687441e-01] [5.09489415e-01 3.34251048e-01 9.56687441e-01] [1.57177251e-01 1.58094966e-01 3.76645893e-01] [8.41905034e-01 9.99082285e-01 3.76645893e-01] [9.17714801e-04 8.42822749e-01 3.76645893e-01] [4.91428300e-01 8.23843918e-01 2.90020774e-01] [3.32415619e-01 5.08571700e-01 2.90020774e-01] [1.76156082e-01 6.67584381e-01 2.90020774e-01] [8.23843918e-01 4.91428300e-01 7.09979226e-01] [5.08571700e-01 3.32415619e-01 7.09979226e-01] [6.67584381e-01 1.76156082e-01 7.09979226e-01] [1.58094966e-01 1.57177251e-01 6.23354107e-01] [9.99082285e-01 8.41905034e-01 6.23354107e-01] [8.42822749e-01 9.17714801e-04 6.23354107e-01] [5.09489415e-01 1.75238367e-01 9.56687441e-01] [8.24761633e-01 3.34251048e-01 9.56687441e-01] [6.65748952e-01 4.90510585e-01 9.56687441e-01] [1.75238367e-01 5.09489415e-01 4.33125593e-02] [3.34251048e-01 8.24761633e-01 4.33125593e-02] [4.90510585e-01 6.65748952e-01 4.33125593e-02] [1.76156082e-01 5.08571700e-01 2.90020774e-01] [4.91428300e-01 6.67584381e-01 2.90020774e-01] [3.32415619e-01 8.23843918e-01 2.90020774e-01] [8.41905034e-01 8.42822749e-01 3.76645893e-01] [9.17714801e-04 1.58094966e-01 3.76645893e-01] [1.57177251e-01 9.99082285e-01 3.76645893e-01] [8.42822749e-01 8.41905034e-01 6.23354107e-01] [1.58094966e-01 9.17714801e-04 6.23354107e-01] [9.99082285e-01 1.57177251e-01 6.23354107e-01] [5.08571700e-01 1.76156082e-01 7.09979226e-01] [6.67584381e-01 4.91428300e-01 7.09979226e-01] [8.23843918e-01 3.32415619e-01 7.09979226e-01]] cellpar = Cell([[9.267678807676507, -8.409563212487103e-19, -3.72299268624786e-37], [-4.6338394038382535, 8.026045281562535, -4.86172786932551e-38], [5.964705820964167e-37, -1.2552839379787525e-37, 26.31008181817871]]) forces = [[-1.39518606e-09 8.05511050e-10 -1.23873033e-09] [ 8.52129676e-26 -1.61102210e-09 -1.23873033e-09] [ 1.39518606e-09 8.05511050e-10 -1.23873033e-09] [ 1.39518606e-09 -8.05511050e-10 1.23873033e-09] [-1.39518606e-09 -8.05511050e-10 1.23873033e-09] [ 2.90517220e-25 1.61102210e-09 1.23873033e-09] [-1.39518606e-09 8.05511050e-10 -1.23873033e-09] [-5.09533381e-26 -1.61102210e-09 -1.23873033e-09] [ 1.39518606e-09 8.05511050e-10 -1.23873033e-09] [ 1.39518606e-09 -8.05511050e-10 1.23873033e-09] [-1.39518606e-09 -8.05511050e-10 1.23873033e-09] [-8.52129676e-26 1.61102210e-09 1.23873033e-09] [-1.39518606e-09 8.05511050e-10 -1.23873033e-09] [ 1.17981697e-25 -1.61102210e-09 -1.23873033e-09] [ 1.39518606e-09 8.05511050e-10 -1.23873033e-09] [ 1.39518606e-09 -8.05511050e-10 1.23873033e-09] [-1.39518606e-09 -8.05511050e-10 1.23873033e-09] [ 1.81846089e-26 1.61102210e-09 1.23873033e-09] [ 1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [ 8.07202655e-26 1.48121175e-09 -2.33164747e-10] [-1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [-1.28276701e-09 7.40605876e-10 2.33164747e-10] [ 1.28276701e-09 7.40605876e-10 2.33164747e-10] [-8.07202655e-26 -1.48121175e-09 2.33164747e-10] [ 1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [ 4.07297360e-25 1.48121175e-09 -2.33164747e-10] [-1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [-1.28276701e-09 7.40605876e-10 2.33164747e-10] [ 1.28276701e-09 7.40605876e-10 2.33164747e-10] [-2.00502207e-25 -1.48121175e-09 2.33164747e-10] [ 1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [ 2.16886571e-25 1.48121175e-09 -2.33164747e-10] [-1.28276701e-09 -7.40605876e-10 -2.33164747e-10] [-1.28276701e-09 7.40605876e-10 2.33164747e-10] [ 1.28276701e-09 7.40605876e-10 2.33164747e-10] [ 6.29294648e-27 -1.48121175e-09 2.33164747e-10] [ 1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [ 2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.11495800e-09 6.67819682e-10 4.62266923e-09] [ 2.08698076e-11 -1.29949180e-09 4.62266923e-09] [ 1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [ 2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.11495800e-09 6.67819682e-10 4.62266923e-09] [ 2.08698076e-11 -1.29949180e-09 4.62266923e-09] [ 1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [ 2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.11495800e-09 6.67819682e-10 4.62266923e-09] [ 2.08698076e-11 -1.29949180e-09 4.62266923e-09] [-1.11495800e-09 6.67819682e-10 4.62266923e-09] [-2.08698076e-11 -1.29949180e-09 4.62266923e-09] [ 1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [-2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-1.11495800e-09 6.67819682e-10 4.62266923e-09] [-2.08698076e-11 -1.29949180e-09 4.62266923e-09] [ 1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [-2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-1.11495800e-09 6.67819682e-10 4.62266923e-09] [-2.08698076e-11 -1.29949180e-09 4.62266923e-09] [ 1.13582781e-09 6.31672114e-10 4.62266923e-09] [ 1.13582781e-09 -6.31672114e-10 -4.62266923e-09] [-1.11495800e-09 -6.67819682e-10 -4.62266923e-09] [-2.08698076e-11 1.29949180e-09 -4.62266923e-09] [-2.16372500e-09 -5.71528441e-11 2.03218706e-09] [ 1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-2.16372500e-09 5.71528441e-11 -2.03218706e-09] [ 1.13135832e-09 1.84526440e-09 -2.03218706e-09] [-2.16372500e-09 -5.71528441e-11 2.03218706e-09] [ 1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-2.16372500e-09 5.71528441e-11 -2.03218706e-09] [ 1.13135832e-09 1.84526440e-09 -2.03218706e-09] [-2.16372500e-09 -5.71528441e-11 2.03218706e-09] [ 1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-2.16372500e-09 5.71528441e-11 -2.03218706e-09] [ 1.13135832e-09 1.84526440e-09 -2.03218706e-09] [ 2.16372500e-09 5.71528441e-11 -2.03218706e-09] [-1.13135832e-09 1.84526440e-09 -2.03218706e-09] [-1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 2.16372500e-09 -5.71528441e-11 2.03218706e-09] [-1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 2.16372500e-09 5.71528441e-11 -2.03218706e-09] [-1.13135832e-09 1.84526440e-09 -2.03218706e-09] [-1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 2.16372500e-09 -5.71528441e-11 2.03218706e-09] [-1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 2.16372500e-09 5.71528441e-11 -2.03218706e-09] [-1.13135832e-09 1.84526440e-09 -2.03218706e-09] [-1.03236669e-09 -1.90241724e-09 -2.03218706e-09] [-1.03236669e-09 1.90241724e-09 2.03218706e-09] [ 2.16372500e-09 -5.71528441e-11 2.03218706e-09] [-1.13135832e-09 -1.84526440e-09 2.03218706e-09] [ 2.48780918e-09 -1.07903264e-09 2.05593949e-10] [-3.09434914e-10 2.69402227e-09 2.05593949e-10] [-2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.48780918e-09 1.07903264e-09 -2.05593949e-10] [-3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [ 2.48780918e-09 -1.07903264e-09 2.05593949e-10] [-3.09434914e-10 2.69402227e-09 2.05593949e-10] [-2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.48780918e-09 1.07903264e-09 -2.05593949e-10] [-3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [ 2.48780918e-09 -1.07903264e-09 2.05593949e-10] [-3.09434914e-10 2.69402227e-09 2.05593949e-10] [-2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.48780918e-09 1.07903264e-09 -2.05593949e-10] [-3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [-2.48780918e-09 1.07903264e-09 -2.05593949e-10] [ 3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [ 2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.48780918e-09 -1.07903264e-09 2.05593949e-10] [ 3.09434914e-10 2.69402227e-09 2.05593949e-10] [-2.48780918e-09 1.07903264e-09 -2.05593949e-10] [ 3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [ 2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.48780918e-09 -1.07903264e-09 2.05593949e-10] [ 3.09434914e-10 2.69402227e-09 2.05593949e-10] [-2.48780918e-09 1.07903264e-09 -2.05593949e-10] [ 3.09434914e-10 -2.69402227e-09 -2.05593949e-10] [ 2.17837427e-09 1.61498963e-09 -2.05593949e-10] [ 2.17837427e-09 -1.61498963e-09 2.05593949e-10] [-2.48780918e-09 -1.07903264e-09 2.05593949e-10] [ 3.09434914e-10 2.69402227e-09 2.05593949e-10] [ 9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [ 3.69319032e-10 1.27887347e-09 -3.92460649e-10] [-1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 9.22877397e-10 9.59276398e-10 3.92460649e-10] [ 3.69319032e-10 -1.27887347e-09 3.92460649e-10] [ 9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [ 3.69319032e-10 1.27887347e-09 -3.92460649e-10] [-1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 9.22877397e-10 9.59276398e-10 3.92460649e-10] [ 3.69319032e-10 -1.27887347e-09 3.92460649e-10] [ 9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [ 3.69319032e-10 1.27887347e-09 -3.92460649e-10] [-1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 9.22877397e-10 9.59276398e-10 3.92460649e-10] [ 3.69319032e-10 -1.27887347e-09 3.92460649e-10] [-9.22877397e-10 9.59276398e-10 3.92460649e-10] [-3.69319032e-10 -1.27887347e-09 3.92460649e-10] [ 1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [-3.69319032e-10 1.27887347e-09 -3.92460649e-10] [-9.22877397e-10 9.59276398e-10 3.92460649e-10] [-3.69319032e-10 -1.27887347e-09 3.92460649e-10] [ 1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [-3.69319032e-10 1.27887347e-09 -3.92460649e-10] [-9.22877397e-10 9.59276398e-10 3.92460649e-10] [-3.69319032e-10 -1.27887347e-09 3.92460649e-10] [ 1.29219643e-09 3.19597072e-10 3.92460649e-10] [ 1.29219643e-09 -3.19597072e-10 -3.92460649e-10] [-9.22877397e-10 -9.59276398e-10 -3.92460649e-10] [-3.69319032e-10 1.27887347e-09 -3.92460649e-10]] stress = [-1.50933607e-11 -1.50933607e-11 1.06265873e-11 -4.39219502e-47 -1.45286727e-47 -6.84958366e-27] energy per atom = -7.07091346898767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0