element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 15:36:35 -1895.359633 2.931717 BFGS: 1 15:36:35 -1901.605659 1.898515 BFGS: 2 15:36:38 -1903.241982 0.819850 BFGS: 3 15:36:42 -1904.051956 0.632656 BFGS: 4 15:36:47 -1904.603050 0.704336 BFGS: 5 15:36:51 -1904.902043 0.522669 BFGS: 6 15:36:55 -1905.087686 0.225540 BFGS: 7 15:36:58 -1905.181252 0.284617 BFGS: 8 15:37:01 -1905.264278 0.281495 BFGS: 9 15:37:04 -1905.329945 0.185059 BFGS: 10 15:37:08 -1905.364505 0.086536 BFGS: 11 15:37:09 -1905.372698 0.060921 BFGS: 12 15:37:13 -1905.375564 0.047051 BFGS: 13 15:37:16 -1905.377214 0.038682 BFGS: 14 15:37:18 -1905.377897 0.040540 BFGS: 15 15:37:20 -1905.378259 0.041208 BFGS: 16 15:37:21 -1905.378419 0.041457 BFGS: 17 15:37:22 -1905.378873 0.041201 BFGS: 18 15:37:25 -1905.379445 0.039993 BFGS: 19 15:37:28 -1905.380009 0.037879 BFGS: 20 15:37:30 -1905.380341 0.035264 BFGS: 21 15:37:33 -1905.380754 0.031663 BFGS: 22 15:37:35 -1905.381711 0.031829 BFGS: 23 15:37:38 -1905.379355 0.047298 BFGS: 24 15:37:41 -1905.382137 0.059162 BFGS: 25 15:37:43 -1905.384829 0.056013 BFGS: 26 15:37:46 -1905.387348 0.036359 BFGS: 27 15:37:49 -1905.388476 0.010334 BFGS: 28 15:37:53 -1905.388632 0.003453 BFGS: 29 15:37:56 -1905.388637 0.000719 BFGS: 30 15:38:00 -1905.388610 0.000193 BFGS: 31 15:38:03 -1905.388593 0.000015 BFGS: 32 15:38:05 -1905.388598 0.000002 BFGS: 33 15:38:09 -1905.388623 0.000000 BFGS: 34 15:38:11 -1905.388615 0.000000 BFGS: 35 15:38:12 -1905.388613 0.000000 BFGS: 36 15:38:13 -1905.388610 0.000000 BFGS: 37 15:38:16 -1905.388620 0.000000 BFGS: 38 15:38:17 -1905.388608 0.000000 BFGS: 39 15:38:20 -1905.388621 0.000000 BFGS: 40 15:38:23 -1905.388612 0.000000 BFGS: 41 15:38:25 -1905.388620 0.000000 BFGS: 42 15:38:27 -1905.388611 0.000000 BFGS: 43 15:38:29 -1905.388611 0.000000 BFGS: 44 15:38:30 -1905.388618 0.000000 BFGS: 45 15:38:31 -1905.388614 0.000000 BFGS: 46 15:38:35 -1905.388612 0.000000 BFGS: 47 15:38:38 -1905.388620 0.000000 BFGS: 48 15:38:41 -1905.388611 0.000000 BFGS: 49 15:38:44 -1905.388611 0.000000 BFGS: 50 15:38:46 -1905.388618 0.000000 BFGS: 51 15:38:47 -1905.388614 0.000000 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-1905.388611 0.000000 BFGS: 151 15:42:03 -1905.388611 0.000000 BFGS: 152 15:42:04 -1905.388618 0.000000 BFGS: 153 15:42:05 -1905.388614 0.000000 BFGS: 154 15:42:05 -1905.388612 0.000000 BFGS: 155 15:42:06 -1905.388620 0.000000 BFGS: 156 15:42:06 -1905.388611 0.000000 BFGS: 157 15:42:06 -1905.388611 0.000000 BFGS: 158 15:42:06 -1905.388618 0.000000 BFGS: 159 15:42:07 -1905.388614 0.000000 BFGS: 160 15:42:07 -1905.388612 0.000000 BFGS: 161 15:42:07 -1905.388620 0.000000 BFGS: 162 15:42:07 -1905.388611 0.000000 BFGS: 163 15:42:07 -1905.388611 0.000000 BFGS: 164 15:42:08 -1905.388618 0.000000 BFGS: 165 15:42:09 -1905.388614 0.000000 BFGS: 166 15:42:11 -1905.388612 0.000000 BFGS: 167 15:42:14 -1905.388620 0.000000 BFGS: 168 15:42:15 -1905.388611 0.000000 BFGS: 169 15:42:18 -1905.388611 0.000000 BFGS: 170 15:42:20 -1905.388618 0.000000 BFGS: 171 15:42:21 -1905.388614 0.000000 BFGS: 172 15:42:22 -1905.388612 0.000000 BFGS: 173 15:42:23 -1905.388620 0.000000 BFGS: 174 15:42:25 -1905.388611 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0.000000 BFGS: 9956 19:27:12 -1905.388618 0.000000 BFGS: 9957 19:27:13 -1905.388614 0.000000 BFGS: 9958 19:27:13 -1905.388612 0.000000 BFGS: 9959 19:27:14 -1905.388620 0.000000 BFGS: 9960 19:27:16 -1905.388611 0.000000 BFGS: 9961 19:27:19 -1905.388611 0.000000 BFGS: 9962 19:27:21 -1905.388618 0.000000 BFGS: 9963 19:27:23 -1905.388614 0.000000 BFGS: 9964 19:27:24 -1905.388612 0.000000 BFGS: 9965 19:27:29 -1905.388620 0.000000 BFGS: 9966 19:27:30 -1905.388611 0.000000 BFGS: 9967 19:27:31 -1905.388611 0.000000 BFGS: 9968 19:27:32 -1905.388618 0.000000 BFGS: 9969 19:27:35 -1905.388614 0.000000 BFGS: 9970 19:27:39 -1905.388612 0.000000 BFGS: 9971 19:27:40 -1905.388620 0.000000 BFGS: 9972 19:27:41 -1905.388611 0.000000 BFGS: 9973 19:27:43 -1905.388611 0.000000 BFGS: 9974 19:27:47 -1905.388618 0.000000 BFGS: 9975 19:27:50 -1905.388614 0.000000 BFGS: 9976 19:27:54 -1905.388612 0.000000 BFGS: 9977 19:27:58 -1905.388620 0.000000 BFGS: 9978 19:28:00 -1905.388611 0.000000 BFGS: 9979 19:28:00 -1905.388611 0.000000 BFGS: 9980 19:28:01 -1905.388618 0.000000 BFGS: 9981 19:28:04 -1905.388614 0.000000 BFGS: 9982 19:28:07 -1905.388612 0.000000 BFGS: 9983 19:28:11 -1905.388620 0.000000 BFGS: 9984 19:28:13 -1905.388611 0.000000 BFGS: 9985 19:28:13 -1905.388611 0.000000 BFGS: 9986 19:28:16 -1905.388618 0.000000 BFGS: 9987 19:28:17 -1905.388614 0.000000 BFGS: 9988 19:28:18 -1905.388612 0.000000 BFGS: 9989 19:28:18 -1905.388620 0.000000 BFGS: 9990 19:28:18 -1905.388611 0.000000 BFGS: 9991 19:28:18 -1905.388611 0.000000 BFGS: 9992 19:28:18 -1905.388618 0.000000 BFGS: 9993 19:28:19 -1905.388614 0.000000 BFGS: 9994 19:28:20 -1905.388612 0.000000 BFGS: 9995 19:28:20 -1905.388620 0.000000 BFGS: 9996 19:28:20 -1905.388611 0.000000 BFGS: 9997 19:28:20 -1905.388611 0.000000 BFGS: 9998 19:28:20 -1905.388618 0.000000 BFGS: 9999 19:28:21 -1905.388614 0.000000 BFGS: 10000 19:28:22 -1905.388612 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2077396017337564e-08 eV/Angstrom Maximum stress component: 1.7016279980832706e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60480766 0.10480766] [0.75 0.39519234 0.10480766] [0.75 0.60480766 0.89519234] [0.25 0.39519234 0.89519234] [0.10480766 0.25 0.60480766] [0.10480766 0.75 0.39519234] [0.89519234 0.75 0.60480766] [0.89519234 0.25 0.39519234] [0.60480766 0.10480766 0.25 ] [0.39519234 0.10480766 0.75 ] [0.60480766 0.89519234 0.75 ] [0.39519234 0.89519234 0.25 ] [0.25 0.89519234 0.39519234] [0.75 0.10480766 0.39519234] [0.75 0.89519234 0.60480766] [0.25 0.10480766 0.60480766] [0.39519234 0.25 0.89519234] [0.39519234 0.75 0.10480766] [0.60480766 0.75 0.89519234] [0.60480766 0.25 0.10480766] [0.89519234 0.39519234 0.25 ] [0.10480766 0.39519234 0.75 ] [0.89519234 0.60480766 0.75 ] [0.10480766 0.60480766 0.25 ] [0.25 0.58719811 0.91280189] [0.75 0.41280189 0.91280189] [0.75 0.58719811 0.08719811] [0.25 0.41280189 0.08719811] [0.91280189 0.25 0.58719811] [0.91280189 0.75 0.41280189] [0.08719811 0.75 0.58719811] [0.08719811 0.25 0.41280189] [0.58719811 0.91280189 0.25 ] [0.41280189 0.91280189 0.75 ] [0.58719811 0.08719811 0.75 ] [0.41280189 0.08719811 0.25 ] [0.25 0.91280189 0.58719811] [0.75 0.08719811 0.58719811] [0.75 0.91280189 0.41280189] [0.25 0.08719811 0.41280189] [0.58719811 0.25 0.91280189] [0.58719811 0.75 0.08719811] [0.41280189 0.75 0.91280189] [0.41280189 0.25 0.08719811] [0.91280189 0.58719811 0.25 ] [0.08719811 0.58719811 0.75 ] [0.91280189 0.41280189 0.75 ] [0.08719811 0.41280189 0.25 ] [0.22278516 0.22278516 0.01097767] [0.77721484 0.77721484 0.01097767] [0.77721484 0.22278516 0.98902233] [0.22278516 0.77721484 0.98902233] [0.01097767 0.22278516 0.22278516] [0.01097767 0.77721484 0.77721484] [0.98902233 0.77721484 0.22278516] [0.98902233 0.22278516 0.77721484] [0.22278516 0.01097767 0.22278516] [0.77721484 0.01097767 0.77721484] [0.22278516 0.98902233 0.77721484] [0.77721484 0.98902233 0.22278516] [0.72278516 0.72278516 0.48902233] [0.27721484 0.27721484 0.48902233] [0.72278516 0.27721484 0.51097767] [0.27721484 0.72278516 0.51097767] [0.72278516 0.51097767 0.27721484] [0.27721484 0.51097767 0.72278516] [0.27721484 0.48902233 0.27721484] [0.72278516 0.48902233 0.72278516] [0.51097767 0.72278516 0.27721484] [0.51097767 0.27721484 0.72278516] [0.48902233 0.72278516 0.72278516] [0.48902233 0.27721484 0.27721484] [0.06807721 0.06807721 0.64932781] [0.93192279 0.93192279 0.64932781] [0.93192279 0.06807721 0.35067219] [0.06807721 0.93192279 0.35067219] [0.64932781 0.06807721 0.06807721] [0.64932781 0.93192279 0.93192279] [0.35067219 0.93192279 0.06807721] [0.35067219 0.06807721 0.93192279] [0.06807721 0.64932781 0.06807721] [0.93192279 0.64932781 0.93192279] [0.06807721 0.35067219 0.93192279] [0.93192279 0.35067219 0.06807721] [0.56807721 0.56807721 0.85067219] [0.43192279 0.43192279 0.85067219] [0.56807721 0.43192279 0.14932781] [0.43192279 0.56807721 0.14932781] [0.56807721 0.14932781 0.43192279] [0.43192279 0.14932781 0.56807721] [0.43192279 0.85067219 0.43192279] [0.56807721 0.85067219 0.56807721] [0.14932781 0.56807721 0.43192279] [0.14932781 0.43192279 0.56807721] [0.85067219 0.56807721 0.56807721] [0.85067219 0.43192279 0.43192279] [0.4903744 0.84477587 0.31362035] [0.5096256 0.15522413 0.31362035] [0.5096256 0.84477587 0.68637965] [0.4903744 0.15522413 0.68637965] [0.31362035 0.4903744 0.84477587] [0.31362035 0.5096256 0.15522413] [0.68637965 0.5096256 0.84477587] [0.68637965 0.4903744 0.15522413] [0.84477587 0.31362035 0.4903744 ] [0.15522413 0.31362035 0.5096256 ] [0.84477587 0.68637965 0.5096256 ] [0.15522413 0.68637965 0.4903744 ] [0.34477587 0.9903744 0.18637965] [0.65522413 0.0096256 0.18637965] [0.34477587 0.0096256 0.81362035] [0.65522413 0.9903744 0.81362035] [0.9903744 0.81362035 0.65522413] [0.0096256 0.81362035 0.34477587] [0.0096256 0.18637965 0.65522413] [0.9903744 0.18637965 0.34477587] [0.81362035 0.34477587 0.0096256 ] [0.81362035 0.65522413 0.9903744 ] [0.18637965 0.34477587 0.9903744 ] [0.18637965 0.65522413 0.0096256 ] [0.0096256 0.65522413 0.18637965] [0.9903744 0.34477587 0.18637965] [0.9903744 0.65522413 0.81362035] [0.0096256 0.34477587 0.81362035] [0.18637965 0.0096256 0.65522413] [0.18637965 0.9903744 0.34477587] [0.81362035 0.9903744 0.65522413] [0.81362035 0.0096256 0.34477587] [0.65522413 0.18637965 0.0096256 ] [0.34477587 0.18637965 0.9903744 ] [0.65522413 0.81362035 0.9903744 ] [0.34477587 0.81362035 0.0096256 ] [0.15522413 0.5096256 0.31362035] [0.84477587 0.4903744 0.31362035] [0.15522413 0.4903744 0.68637965] [0.84477587 0.5096256 0.68637965] [0.5096256 0.68637965 0.84477587] [0.4903744 0.68637965 0.15522413] [0.4903744 0.31362035 0.84477587] [0.5096256 0.31362035 0.15522413] [0.68637965 0.15522413 0.4903744 ] [0.68637965 0.84477587 0.5096256 ] [0.31362035 0.15522413 0.5096256 ] [0.31362035 0.84477587 0.4903744 ]] cellpar = Cell([[12.665025155836744, -1.7812967927294402e-32, -6.877547668278187e-33], [-2.0631384018034352e-32, 12.665025155836744, 6.475595248585044e-19], [6.889184351395556e-33, 6.475595248584528e-19, 12.665025155836744]]) forces = [[ 4.02095594e-42 -3.70577559e-09 -3.70577559e-09] [-8.05249491e-42 3.70577559e-09 -3.70577559e-09] [ 8.05249491e-42 -3.70577559e-09 3.70577559e-09] [-4.02095594e-42 3.70577559e-09 3.70577559e-09] [-3.70577559e-09 -1.89475367e-28 -3.70577559e-09] [-3.70577559e-09 1.89475367e-28 3.70577559e-09] [ 3.70577559e-09 -1.89475367e-28 -3.70577559e-09] [ 3.70577559e-09 1.89475367e-28 3.70577559e-09] [-3.70577559e-09 -3.70577559e-09 -1.89475367e-28] [ 3.70577559e-09 -3.70577559e-09 -1.89475367e-28] [-3.70577559e-09 3.70577559e-09 1.89475367e-28] [ 3.70577559e-09 3.70577559e-09 1.89475367e-28] [-4.02095594e-42 3.70577559e-09 3.70577559e-09] [ 8.05249491e-42 -3.70577559e-09 3.70577559e-09] [-8.05249491e-42 3.70577559e-09 -3.70577559e-09] [ 4.02095594e-42 -3.70577559e-09 -3.70577559e-09] [ 3.70577559e-09 1.89475367e-28 3.70577559e-09] [ 3.70577559e-09 -1.89475367e-28 -3.70577559e-09] [-3.70577559e-09 1.89475367e-28 3.70577559e-09] [-3.70577559e-09 -1.89475367e-28 -3.70577559e-09] [ 3.70577559e-09 3.70577559e-09 1.89475367e-28] [-3.70577559e-09 3.70577559e-09 1.89475367e-28] [ 3.70577559e-09 -3.70577559e-09 -1.89475367e-28] [-3.70577559e-09 -3.70577559e-09 -1.89475367e-28] [-1.57675085e-41 7.25624157e-09 -7.25624157e-09] [ 7.87339301e-42 -7.25624157e-09 -7.25624157e-09] [-7.87339301e-42 7.25624157e-09 7.25624157e-09] [ 1.57675085e-41 -7.25624157e-09 7.25624157e-09] [-7.25624157e-09 3.71009792e-28 7.25624157e-09] [-7.25624157e-09 -3.71009792e-28 -7.25624157e-09] [ 7.25624157e-09 3.71009792e-28 7.25624157e-09] [ 7.25624157e-09 -3.71009792e-28 -7.25624157e-09] [ 7.25624157e-09 -7.25624157e-09 -3.71009792e-28] [-7.25624157e-09 -7.25624157e-09 -3.71009792e-28] [ 7.25624157e-09 7.25624157e-09 3.71009792e-28] [-7.25624157e-09 7.25624157e-09 3.71009792e-28] [ 1.57675085e-41 -7.25624157e-09 7.25624157e-09] [-7.87339301e-42 7.25624157e-09 7.25624157e-09] [ 7.87339301e-42 -7.25624157e-09 -7.25624157e-09] [-1.57675085e-41 7.25624157e-09 -7.25624157e-09] [ 7.25624157e-09 -3.71009792e-28 -7.25624157e-09] [ 7.25624157e-09 3.71009792e-28 7.25624157e-09] [-7.25624157e-09 -3.71009792e-28 -7.25624157e-09] [-7.25624157e-09 3.71009792e-28 7.25624157e-09] [-7.25624157e-09 7.25624157e-09 3.71009792e-28] [ 7.25624157e-09 7.25624157e-09 3.71009792e-28] [-7.25624157e-09 -7.25624157e-09 -3.71009792e-28] [ 7.25624157e-09 -7.25624157e-09 -3.71009792e-28] [-2.06102874e-08 -2.06102874e-08 7.78194883e-09] [ 2.06102874e-08 2.06102874e-08 7.78194883e-09] [ 2.06102874e-08 -2.06102874e-08 -7.78194883e-09] [-2.06102874e-08 2.06102874e-08 -7.78194883e-09] [ 7.78194883e-09 -2.06102874e-08 -2.06102874e-08] [ 7.78194883e-09 2.06102874e-08 2.06102874e-08] [-7.78194883e-09 2.06102874e-08 -2.06102874e-08] [-7.78194883e-09 -2.06102874e-08 2.06102874e-08] [-2.06102874e-08 7.78194883e-09 -2.06102874e-08] [ 2.06102874e-08 7.78194883e-09 2.06102874e-08] [-2.06102874e-08 -7.78194883e-09 2.06102874e-08] [ 2.06102874e-08 -7.78194883e-09 -2.06102874e-08] [-2.06102874e-08 -2.06102874e-08 -7.78194883e-09] [ 2.06102874e-08 2.06102874e-08 -7.78194883e-09] [-2.06102874e-08 2.06102874e-08 7.78194883e-09] [ 2.06102874e-08 -2.06102874e-08 7.78194883e-09] [-2.06102874e-08 7.78194883e-09 2.06102874e-08] [ 2.06102874e-08 7.78194883e-09 -2.06102874e-08] [ 2.06102874e-08 -7.78194883e-09 2.06102874e-08] [-2.06102874e-08 -7.78194883e-09 -2.06102874e-08] [ 7.78194883e-09 -2.06102874e-08 2.06102874e-08] [ 7.78194883e-09 2.06102874e-08 -2.06102874e-08] [-7.78194883e-09 -2.06102874e-08 -2.06102874e-08] [-7.78194883e-09 2.06102874e-08 2.06102874e-08] [-3.31371518e-11 -3.31371518e-11 1.44741082e-08] [ 3.31371518e-11 3.31371518e-11 1.44741082e-08] [ 3.31371518e-11 -3.31371518e-11 -1.44741082e-08] [-3.31371518e-11 3.31371518e-11 -1.44741082e-08] [ 1.44741082e-08 -3.31371518e-11 -3.31371518e-11] [ 1.44741082e-08 3.31371518e-11 3.31371518e-11] [-1.44741082e-08 3.31371518e-11 -3.31371518e-11] [-1.44741082e-08 -3.31371518e-11 3.31371518e-11] [-3.31371518e-11 1.44741082e-08 -3.31371518e-11] [ 3.31371518e-11 1.44741082e-08 3.31371518e-11] [-3.31371518e-11 -1.44741082e-08 3.31371518e-11] [ 3.31371518e-11 -1.44741082e-08 -3.31371518e-11] [-3.31371518e-11 -3.31371518e-11 -1.44741082e-08] [ 3.31371518e-11 3.31371518e-11 -1.44741082e-08] [-3.31371518e-11 3.31371518e-11 1.44741082e-08] [ 3.31371518e-11 -3.31371518e-11 1.44741082e-08] [-3.31371518e-11 1.44741082e-08 3.31371518e-11] [ 3.31371518e-11 1.44741082e-08 -3.31371518e-11] [ 3.31371518e-11 -1.44741082e-08 3.31371518e-11] [-3.31371518e-11 -1.44741082e-08 -3.31371518e-11] [ 1.44741082e-08 -3.31371518e-11 3.31371518e-11] [ 1.44741082e-08 3.31371518e-11 -3.31371518e-11] [-1.44741082e-08 -3.31371518e-11 -3.31371518e-11] [-1.44741082e-08 3.31371518e-11 3.31371518e-11] [ 8.08683418e-09 -2.20773960e-08 -6.17329556e-09] [-8.08683418e-09 2.20773960e-08 -6.17329556e-09] [-8.08683418e-09 -2.20773960e-08 6.17329556e-09] [ 8.08683418e-09 2.20773960e-08 6.17329556e-09] [-6.17329556e-09 8.08683418e-09 -2.20773960e-08] [-6.17329556e-09 -8.08683418e-09 2.20773960e-08] [ 6.17329556e-09 -8.08683418e-09 -2.20773960e-08] [ 6.17329556e-09 8.08683418e-09 2.20773960e-08] [-2.20773960e-08 -6.17329556e-09 8.08683418e-09] [ 2.20773960e-08 -6.17329556e-09 -8.08683418e-09] [-2.20773960e-08 6.17329556e-09 -8.08683418e-09] [ 2.20773960e-08 6.17329556e-09 8.08683418e-09] [-2.20773960e-08 8.08683418e-09 6.17329556e-09] [ 2.20773960e-08 -8.08683418e-09 6.17329556e-09] [-2.20773960e-08 -8.08683418e-09 -6.17329556e-09] [ 2.20773960e-08 8.08683418e-09 -6.17329556e-09] [ 8.08683418e-09 -6.17329556e-09 2.20773960e-08] [-8.08683418e-09 -6.17329556e-09 -2.20773960e-08] [-8.08683418e-09 6.17329556e-09 2.20773960e-08] [ 8.08683418e-09 6.17329556e-09 -2.20773960e-08] [-6.17329556e-09 -2.20773960e-08 -8.08683418e-09] [-6.17329556e-09 2.20773960e-08 8.08683418e-09] [ 6.17329556e-09 -2.20773960e-08 8.08683418e-09] [ 6.17329556e-09 2.20773960e-08 -8.08683418e-09] [-8.08683418e-09 2.20773960e-08 6.17329556e-09] [ 8.08683418e-09 -2.20773960e-08 6.17329556e-09] [ 8.08683418e-09 2.20773960e-08 -6.17329556e-09] [-8.08683418e-09 -2.20773960e-08 -6.17329556e-09] [ 6.17329556e-09 -8.08683418e-09 2.20773960e-08] [ 6.17329556e-09 8.08683418e-09 -2.20773960e-08] [-6.17329556e-09 8.08683418e-09 2.20773960e-08] [-6.17329556e-09 -8.08683418e-09 -2.20773960e-08] [ 2.20773960e-08 6.17329556e-09 -8.08683418e-09] [-2.20773960e-08 6.17329556e-09 8.08683418e-09] [ 2.20773960e-08 -6.17329556e-09 8.08683418e-09] [-2.20773960e-08 -6.17329556e-09 -8.08683418e-09] [ 2.20773960e-08 -8.08683418e-09 -6.17329556e-09] [-2.20773960e-08 8.08683418e-09 -6.17329556e-09] [ 2.20773960e-08 8.08683418e-09 6.17329556e-09] [-2.20773960e-08 -8.08683418e-09 6.17329556e-09] [-8.08683418e-09 6.17329556e-09 -2.20773960e-08] [ 8.08683418e-09 6.17329556e-09 2.20773960e-08] [ 8.08683418e-09 -6.17329556e-09 -2.20773960e-08] [-8.08683418e-09 -6.17329556e-09 2.20773960e-08] [ 6.17329556e-09 2.20773960e-08 8.08683418e-09] [ 6.17329556e-09 -2.20773960e-08 -8.08683418e-09] [-6.17329556e-09 2.20773960e-08 -8.08683418e-09] [-6.17329556e-09 -2.20773960e-08 8.08683418e-09]] stress = [-1.70162800e-09 -1.70162800e-09 -1.70162800e-09 1.69051303e-28 6.29503704e-31 2.33126699e-50] energy per atom = -13.231865357753437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0