element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 16:48:06 -1362.949575 3.7174 BFGS: 1 16:48:06 -1369.325399 1.7850 BFGS: 2 16:48:06 -1370.803428 0.4855 BFGS: 3 16:48:06 -1370.914174 0.2188 BFGS: 4 16:48:06 -1370.941498 0.1281 BFGS: 5 16:48:06 -1370.955619 0.1287 BFGS: 6 16:48:06 -1370.967236 0.0909 BFGS: 7 16:48:07 -1370.972166 0.0524 BFGS: 8 16:48:07 -1370.975342 0.0553 BFGS: 9 16:48:07 -1370.978093 0.0705 BFGS: 10 16:48:07 -1370.981206 0.0644 BFGS: 11 16:48:07 -1370.984233 0.0846 BFGS: 12 16:48:07 -1370.987452 0.0909 BFGS: 13 16:48:07 -1370.991150 0.0680 BFGS: 14 16:48:07 -1370.993543 0.0462 BFGS: 15 16:48:07 -1370.994526 0.0449 BFGS: 16 16:48:07 -1370.994753 0.0436 BFGS: 17 16:48:07 -1370.994880 0.0420 BFGS: 18 16:48:07 -1370.995483 0.0382 BFGS: 19 16:48:07 -1370.996556 0.0504 BFGS: 20 16:48:08 -1370.998041 0.0632 BFGS: 21 16:48:08 -1370.999867 0.0496 BFGS: 22 16:48:08 -1371.000936 0.0183 BFGS: 23 16:48:08 -1371.001116 0.0029 BFGS: 24 16:48:08 -1371.001064 0.0008 BFGS: 25 16:48:08 -1371.001071 0.0003 BFGS: 26 16:48:08 -1371.001078 0.0001 BFGS: 27 16:48:09 -1371.001093 0.0000 BFGS: 28 16:48:09 -1371.001098 0.0000 BFGS: 29 16:48:09 -1371.001103 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-1371.001106 0.0000 BFGS: 9982 17:34:41 -1371.001090 0.0000 BFGS: 9983 17:34:41 -1371.001103 0.0000 BFGS: 9984 17:34:42 -1371.001094 0.0000 BFGS: 9985 17:34:42 -1371.001096 0.0000 BFGS: 9986 17:34:43 -1371.001102 0.0000 BFGS: 9987 17:34:43 -1371.001098 0.0000 BFGS: 9988 17:34:43 -1371.001093 0.0000 BFGS: 9989 17:34:44 -1371.001106 0.0000 BFGS: 9990 17:34:44 -1371.001090 0.0000 BFGS: 9991 17:34:44 -1371.001103 0.0000 BFGS: 9992 17:34:45 -1371.001093 0.0000 BFGS: 9993 17:34:45 -1371.001106 0.0000 BFGS: 9994 17:34:45 -1371.001090 0.0000 BFGS: 9995 17:34:46 -1371.001103 0.0000 BFGS: 9996 17:34:46 -1371.001094 0.0000 BFGS: 9997 17:34:47 -1371.001096 0.0000 BFGS: 9998 17:34:47 -1371.001102 0.0000 BFGS: 9999 17:34:47 -1371.001098 0.0000 BFGS: 10000 17:34:48 -1371.001093 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.0242392574569946e-07 eV/Angstrom Maximum stress component: 5.052653857832228e-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', '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 = [[5.75797418e-01 1.21526664e-31 2.50000000e-01] [9.24202582e-01 7.53345219e-32 7.50000000e-01] [4.24202582e-01 5.00000000e-01 2.50000000e-01] [7.57974182e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.75797418e-01 1.77088224e-30] [7.50000000e-01 9.24202582e-01 1.93722880e-30] [2.50000000e-01 4.24202582e-01 5.00000000e-01] [7.50000000e-01 7.57974182e-02 5.00000000e-01] [1.75369251e-30 2.50000000e-01 5.75797418e-01] [1.91381152e-30 7.50000000e-01 9.24202582e-01] [5.00000000e-01 2.50000000e-01 4.24202582e-01] [5.00000000e-01 7.50000000e-01 7.57974182e-02] [8.30859698e-01 8.79581098e-32 2.50000000e-01] [6.69140302e-01 2.53028745e-32 7.50000000e-01] [1.69140302e-01 5.00000000e-01 2.50000000e-01] [3.30859698e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.30859698e-01 1.82732283e-30] [7.50000000e-01 6.69140302e-01 1.76774668e-30] [2.50000000e-01 1.69140302e-01 5.00000000e-01] [7.50000000e-01 3.30859698e-01 5.00000000e-01] [1.81075202e-30 2.50000000e-01 8.30859698e-01] [1.75769249e-30 7.50000000e-01 6.69140302e-01] [5.00000000e-01 2.50000000e-01 1.69140302e-01] [5.00000000e-01 7.50000000e-01 3.30859698e-01] [5.00860846e-01 4.01211992e-01 6.01239959e-01] [9.99139154e-01 5.98788008e-01 1.01239959e-01] [4.99139154e-01 9.01211992e-01 8.98760041e-01] [8.60845799e-04 9.87880081e-02 3.98760041e-01] [6.01239959e-01 5.00860846e-01 4.01211992e-01] [1.01239959e-01 9.99139154e-01 5.98788008e-01] [8.98760041e-01 4.99139154e-01 9.01211992e-01] [3.98760041e-01 8.60845799e-04 9.87880081e-02] [4.01211992e-01 6.01239959e-01 5.00860846e-01] [5.98788008e-01 1.01239959e-01 9.99139154e-01] [9.01211992e-01 8.98760041e-01 4.99139154e-01] [9.87880081e-02 3.98760041e-01 8.60845799e-04] [8.60845799e-04 9.01211992e-01 1.01239959e-01] [4.99139154e-01 9.87880081e-02 6.01239959e-01] [9.99139154e-01 4.01211992e-01 3.98760041e-01] [5.00860846e-01 5.98788008e-01 8.98760041e-01] [1.01239959e-01 8.60845799e-04 9.01211992e-01] [6.01239959e-01 4.99139154e-01 9.87880081e-02] [3.98760041e-01 9.99139154e-01 4.01211992e-01] [8.98760041e-01 5.00860846e-01 5.98788008e-01] [9.01211992e-01 1.01239959e-01 8.60845799e-04] [9.87880081e-02 6.01239959e-01 4.99139154e-01] [4.01211992e-01 3.98760041e-01 9.99139154e-01] [5.98788008e-01 8.98760041e-01 5.00860846e-01] [8.63114366e-01 9.81623522e-01 9.83839135e-02] [6.36885634e-01 1.83764785e-02 5.98383914e-01] [1.36885634e-01 4.81623522e-01 4.01616086e-01] [3.63114366e-01 5.18376478e-01 9.01616086e-01] [9.83839135e-02 8.63114366e-01 9.81623522e-01] [5.98383914e-01 6.36885634e-01 1.83764785e-02] [4.01616086e-01 1.36885634e-01 4.81623522e-01] [9.01616086e-01 3.63114366e-01 5.18376478e-01] [9.81623522e-01 9.83839135e-02 8.63114366e-01] [1.83764785e-02 5.98383914e-01 6.36885634e-01] [4.81623522e-01 4.01616086e-01 1.36885634e-01] [5.18376478e-01 9.01616086e-01 3.63114366e-01] [3.63114366e-01 4.81623522e-01 5.98383914e-01] [1.36885634e-01 5.18376478e-01 9.83839135e-02] [6.36885634e-01 9.81623522e-01 9.01616086e-01] [8.63114366e-01 1.83764785e-02 4.01616086e-01] [5.98383914e-01 3.63114366e-01 4.81623522e-01] [9.83839135e-02 1.36885634e-01 5.18376478e-01] [9.01616086e-01 6.36885634e-01 9.81623522e-01] [4.01616086e-01 8.63114366e-01 1.83764785e-02] [4.81623522e-01 5.98383914e-01 3.63114366e-01] [5.18376478e-01 9.83839135e-02 1.36885634e-01] [9.81623522e-01 9.01616086e-01 6.36885634e-01] [1.83764785e-02 4.01616086e-01 8.63114366e-01]] cellpar = Cell([10.18828283098642, 10.18828283098642, 10.18828283098642]) forces = [[-3.02423926e-07 0.00000000e+00 -3.59575468e-22] [ 3.02423926e-07 2.24734668e-23 -1.79787734e-22] [ 3.02423926e-07 -1.12367334e-23 4.49469335e-22] [-3.02423926e-07 -1.12367334e-23 -4.49469335e-22] [-4.49469335e-22 -3.02423926e-07 0.00000000e+00] [-6.29257069e-22 3.02423926e-07 -5.61836669e-23] [ 4.49469335e-22 3.02423926e-07 -2.24734668e-23] [-4.49469335e-22 -3.02423926e-07 -1.12367334e-23] [ 0.00000000e+00 -4.49469335e-22 -3.02423926e-07] [-5.61836669e-23 -2.69681601e-22 3.02423926e-07] [-2.24734668e-23 1.16862027e-21 3.02423926e-07] [ 3.37102001e-23 -4.49469335e-22 -3.02423926e-07] [ 3.20417718e-08 4.49469335e-23 8.98938670e-23] [-3.20417718e-08 -2.24734668e-23 4.49469335e-23] [-3.20417718e-08 1.12367334e-23 6.74204003e-23] [ 3.20417718e-08 1.12367334e-23 -6.74204003e-23] [ 1.12367334e-22 3.20417718e-08 4.49469335e-23] [-2.47208134e-22 -3.20417718e-08 -6.74204003e-23] [ 2.47208134e-22 -3.20417718e-08 -4.49469335e-23] [ 2.24734668e-23 3.20417718e-08 2.24734668e-23] [ 8.98938670e-23 1.12367334e-22 3.20417718e-08] [-2.24734668e-23 -1.57314267e-22 -3.20417718e-08] [-4.49469335e-23 1.57314267e-22 -3.20417718e-08] [ 2.24734668e-23 1.12367334e-22 3.20417718e-08] [ 2.21078709e-07 -6.23476336e-08 1.50473327e-08] [-2.21078709e-07 6.23476336e-08 1.50473327e-08] [-2.21078709e-07 -6.23476336e-08 -1.50473327e-08] [ 2.21078709e-07 6.23476336e-08 -1.50473327e-08] [ 1.50473327e-08 2.21078709e-07 -6.23476336e-08] [ 1.50473327e-08 -2.21078709e-07 6.23476336e-08] [-1.50473327e-08 -2.21078709e-07 -6.23476336e-08] [-1.50473327e-08 2.21078709e-07 6.23476336e-08] [-6.23476336e-08 1.50473327e-08 2.21078709e-07] [ 6.23476336e-08 1.50473327e-08 -2.21078709e-07] [-6.23476336e-08 -1.50473327e-08 -2.21078709e-07] [ 6.23476336e-08 -1.50473327e-08 2.21078709e-07] [ 2.21078709e-07 -6.23476336e-08 1.50473327e-08] [-2.21078709e-07 6.23476336e-08 1.50473327e-08] [-2.21078709e-07 -6.23476336e-08 -1.50473327e-08] [ 2.21078709e-07 6.23476336e-08 -1.50473327e-08] [ 1.50473327e-08 2.21078709e-07 -6.23476336e-08] [ 1.50473327e-08 -2.21078709e-07 6.23476336e-08] [-1.50473327e-08 -2.21078709e-07 -6.23476336e-08] [-1.50473327e-08 2.21078709e-07 6.23476336e-08] [-6.23476336e-08 1.50473327e-08 2.21078709e-07] [ 6.23476336e-08 1.50473327e-08 -2.21078709e-07] [-6.23476336e-08 -1.50473327e-08 -2.21078709e-07] [ 6.23476336e-08 -1.50473327e-08 2.21078709e-07] [-2.54199767e-07 7.15429461e-08 3.43813019e-08] [ 2.54199767e-07 -7.15429461e-08 3.43813019e-08] [ 2.54199767e-07 7.15429461e-08 -3.43813019e-08] [-2.54199767e-07 -7.15429461e-08 -3.43813019e-08] [ 3.43813019e-08 -2.54199767e-07 7.15429461e-08] [ 3.43813019e-08 2.54199767e-07 -7.15429461e-08] [-3.43813019e-08 2.54199767e-07 7.15429461e-08] [-3.43813019e-08 -2.54199767e-07 -7.15429461e-08] [ 7.15429461e-08 3.43813019e-08 -2.54199767e-07] [-7.15429461e-08 3.43813019e-08 2.54199767e-07] [ 7.15429461e-08 -3.43813019e-08 2.54199767e-07] [-7.15429461e-08 -3.43813019e-08 -2.54199767e-07] [-2.54199767e-07 7.15429461e-08 3.43813019e-08] [ 2.54199767e-07 -7.15429461e-08 3.43813019e-08] [ 2.54199767e-07 7.15429461e-08 -3.43813019e-08] [-2.54199767e-07 -7.15429461e-08 -3.43813019e-08] [ 3.43813019e-08 -2.54199767e-07 7.15429461e-08] [ 3.43813019e-08 2.54199767e-07 -7.15429461e-08] [-3.43813019e-08 2.54199767e-07 7.15429461e-08] [-3.43813019e-08 -2.54199767e-07 -7.15429461e-08] [ 7.15429461e-08 3.43813019e-08 -2.54199767e-07] [-7.15429461e-08 3.43813019e-08 2.54199767e-07] [ 7.15429461e-08 -3.43813019e-08 2.54199767e-07] [-7.15429461e-08 -3.43813019e-08 -2.54199767e-07]] stress = [-5.05265386e-09 -5.05265386e-09 -5.05265386e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.041681844126586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0