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 01:31:43 -1362.949575 3.717365 BFGS: 1 01:31:43 -1369.325399 1.785045 BFGS: 2 01:31:44 -1370.803428 0.485534 BFGS: 3 01:31:45 -1370.914174 0.218795 BFGS: 4 01:31:46 -1370.941498 0.128097 BFGS: 5 01:31:47 -1370.955619 0.128669 BFGS: 6 01:31:49 -1370.967236 0.090887 BFGS: 7 01:31:51 -1370.972166 0.052364 BFGS: 8 01:31:54 -1370.975342 0.055305 BFGS: 9 01:31:54 -1370.978093 0.070451 BFGS: 10 01:31:55 -1370.981206 0.064405 BFGS: 11 01:31:57 -1370.984233 0.084596 BFGS: 12 01:31:58 -1370.987452 0.090881 BFGS: 13 01:32:00 -1370.991150 0.068028 BFGS: 14 01:32:02 -1370.993543 0.046206 BFGS: 15 01:32:03 -1370.994526 0.044883 BFGS: 16 01:32:04 -1370.994753 0.043551 BFGS: 17 01:32:07 -1370.994880 0.041985 BFGS: 18 01:32:08 -1370.995483 0.038221 BFGS: 19 01:32:08 -1370.996556 0.050366 BFGS: 20 01:32:09 -1370.998041 0.063212 BFGS: 21 01:32:09 -1370.999867 0.049564 BFGS: 22 01:32:10 -1371.000936 0.018282 BFGS: 23 01:32:11 -1371.001116 0.002923 BFGS: 24 01:32:11 -1371.001064 0.000755 BFGS: 25 01:32:11 -1371.001071 0.000294 BFGS: 26 01:32:12 -1371.001078 0.000057 BFGS: 27 01:32:12 -1371.001093 0.000005 BFGS: 28 01:32:13 -1371.001098 0.000001 BFGS: 29 01:32:13 -1371.001103 0.000001 BFGS: 30 01:32:14 -1371.001103 0.000001 BFGS: 31 01:32:15 -1371.001091 0.000000 BFGS: 32 01:32:15 -1371.001097 0.000003 BFGS: 33 01:32:15 -1371.001100 0.000001 BFGS: 34 01:32:16 -1371.001091 0.000000 BFGS: 35 01:32:16 -1371.001113 0.000001 BFGS: 36 01:32:16 -1371.001093 0.000000 BFGS: 37 01:32:17 -1371.001098 0.000001 BFGS: 38 01:32:17 -1371.001105 0.000002 BFGS: 39 01:32:17 -1371.001095 0.000000 BFGS: 40 01:32:18 -1371.001093 0.000001 BFGS: 41 01:32:18 -1371.001094 0.000000 BFGS: 42 01:32:19 -1371.001104 0.000001 BFGS: 43 01:32:20 -1371.001097 0.000000 BFGS: 44 01:32:20 -1371.001096 0.000000 BFGS: 45 01:32:22 -1371.001096 0.000000 BFGS: 46 01:32:23 -1371.001098 0.000000 BFGS: 47 01:32:24 -1371.001105 0.000001 BFGS: 48 01:32:24 -1371.001093 0.000000 BFGS: 49 01:32:25 -1371.001096 0.000000 BFGS: 50 01:32:25 -1371.001102 0.000001 BFGS: 51 01:32:26 -1371.001098 0.000001 BFGS: 52 01:32:26 -1371.001093 0.000000 BFGS: 53 01:32:27 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Maximum force component: 3.024239415693297e-07 eV/Angstrom Maximum stress component: 5.052654539223437e-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 6.11954253e-32 2.50000000e-01] [9.24202582e-01 0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 9.24202582e-01 0.00000000e+00] [2.50000000e-01 4.24202582e-01 5.00000000e-01] [7.50000000e-01 7.57974182e-02 5.00000000e-01] [1.74618280e-16 2.50000000e-01 5.75797418e-01] 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[8.98760041e-01 4.99139154e-01 9.01211992e-01] [3.98760041e-01 8.60845798e-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 8.60845798e-04] [8.60845798e-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 8.60845798e-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 8.60845798e-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 = [[-3.02423942e-07 -6.74204003e-23 5.39363202e-22] [ 3.02423942e-07 -6.74204003e-23 0.00000000e+00] [ 3.02423942e-07 6.74204003e-23 1.79787734e-22] [-3.02423942e-07 0.00000000e+00 0.00000000e+00] [-8.98938670e-23 -3.02423942e-07 1.12367334e-23] [ 8.98938670e-23 3.02423942e-07 -7.86571336e-23] [ 2.69681601e-22 3.02423942e-07 7.86571336e-23] [ 8.98938670e-23 -3.02423942e-07 -1.12367334e-23] [-7.86571336e-23 -8.98938670e-23 -3.02423942e-07] [-7.86571336e-23 8.98938670e-23 3.02423942e-07] [ 7.86571336e-23 2.69681601e-22 3.02423942e-07] [ 7.86571336e-23 -2.69681601e-22 -3.02423942e-07] [ 3.20417449e-08 -1.12367334e-23 -1.12367334e-22] [-3.20417449e-08 3.37102001e-23 2.24734668e-23] [-3.20417449e-08 2.24734668e-23 8.98938670e-23] [ 3.20417449e-08 -2.24734668e-23 1.34840801e-22] [ 2.24734668e-22 3.20417449e-08 3.37102001e-23] [-1.34840801e-22 -3.20417449e-08 3.37102001e-23] [ 8.98938670e-23 -3.20417449e-08 1.12367334e-23] [-1.34840801e-22 3.20417449e-08 3.37102001e-23] [ 3.37102001e-23 4.49469335e-23 3.20417449e-08] [ 3.37102001e-23 -4.49469335e-23 -3.20417449e-08] [ 1.12367334e-23 8.98938670e-23 -3.20417449e-08] [ 3.37102001e-23 -4.49469335e-23 3.20417449e-08] [ 2.21078669e-07 -6.23476133e-08 1.50473856e-08] [-2.21078669e-07 6.23476133e-08 1.50473856e-08] [-2.21078669e-07 -6.23476133e-08 -1.50473856e-08] [ 2.21078669e-07 6.23476133e-08 -1.50473856e-08] [ 1.50473856e-08 2.21078669e-07 -6.23476133e-08] [ 1.50473856e-08 -2.21078669e-07 6.23476133e-08] [-1.50473856e-08 -2.21078669e-07 -6.23476133e-08] [-1.50473856e-08 2.21078669e-07 6.23476133e-08] [-6.23476133e-08 1.50473856e-08 2.21078669e-07] [ 6.23476133e-08 1.50473856e-08 -2.21078669e-07] [-6.23476133e-08 -1.50473856e-08 -2.21078669e-07] [ 6.23476133e-08 -1.50473856e-08 2.21078669e-07] [ 2.21078669e-07 -6.23476133e-08 1.50473856e-08] [-2.21078669e-07 6.23476133e-08 1.50473856e-08] [-2.21078669e-07 -6.23476133e-08 -1.50473856e-08] [ 2.21078669e-07 6.23476133e-08 -1.50473856e-08] [ 1.50473856e-08 2.21078669e-07 -6.23476133e-08] [ 1.50473856e-08 -2.21078669e-07 6.23476133e-08] [-1.50473856e-08 -2.21078669e-07 -6.23476133e-08] [-1.50473856e-08 2.21078669e-07 6.23476133e-08] [-6.23476133e-08 1.50473856e-08 2.21078669e-07] [ 6.23476133e-08 1.50473856e-08 -2.21078669e-07] [-6.23476133e-08 -1.50473856e-08 -2.21078669e-07] [ 6.23476133e-08 -1.50473856e-08 2.21078669e-07] [-2.54199754e-07 7.15428738e-08 3.43812685e-08] [ 2.54199754e-07 -7.15428738e-08 3.43812685e-08] [ 2.54199754e-07 7.15428738e-08 -3.43812685e-08] [-2.54199754e-07 -7.15428738e-08 -3.43812685e-08] [ 3.43812685e-08 -2.54199754e-07 7.15428738e-08] [ 3.43812685e-08 2.54199754e-07 -7.15428738e-08] [-3.43812685e-08 2.54199754e-07 7.15428738e-08] [-3.43812685e-08 -2.54199754e-07 -7.15428738e-08] [ 7.15428738e-08 3.43812685e-08 -2.54199754e-07] [-7.15428738e-08 3.43812685e-08 2.54199754e-07] [ 7.15428738e-08 -3.43812685e-08 2.54199754e-07] [-7.15428738e-08 -3.43812685e-08 -2.54199754e-07] [-2.54199754e-07 7.15428738e-08 3.43812685e-08] [ 2.54199754e-07 -7.15428738e-08 3.43812685e-08] [ 2.54199754e-07 7.15428738e-08 -3.43812685e-08] [-2.54199754e-07 -7.15428738e-08 -3.43812685e-08] [ 3.43812685e-08 -2.54199754e-07 7.15428738e-08] [ 3.43812685e-08 2.54199754e-07 -7.15428738e-08] [-3.43812685e-08 2.54199754e-07 7.15428738e-08] [-3.43812685e-08 -2.54199754e-07 -7.15428738e-08] [ 7.15428738e-08 3.43812685e-08 -2.54199754e-07] [-7.15428738e-08 3.43812685e-08 2.54199754e-07] [ 7.15428738e-08 -3.43812685e-08 2.54199754e-07] [-7.15428738e-08 -3.43812685e-08 -2.54199754e-07]] stress = [-5.05265454e-09 -5.05265454e-09 -5.05265454e-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