element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 17:19:34 -1798.159070 5.097257 BFGS: 1 17:19:35 -1811.217574 2.520129 BFGS: 2 17:19:35 -1814.559767 0.580355 BFGS: 3 17:19:36 -1814.663050 0.371112 BFGS: 4 17:19:36 -1814.670317 0.367559 BFGS: 5 17:19:36 -1814.695875 0.353618 BFGS: 6 17:19:37 -1814.732572 0.347445 BFGS: 7 17:19:38 -1814.770688 0.426405 BFGS: 8 17:19:40 -1814.810277 0.469377 BFGS: 9 17:19:43 -1814.822963 0.490045 BFGS: 10 17:19:45 -1814.863534 0.495399 BFGS: 11 17:19:45 -1814.903645 0.489354 BFGS: 12 17:19:47 -1814.943002 0.474866 BFGS: 13 17:19:48 -1814.980186 0.454119 BFGS: 14 17:19:50 -1815.015521 0.428669 BFGS: 15 17:19:50 -1815.049118 0.399728 BFGS: 16 17:19:51 -1815.079505 0.368196 BFGS: 17 17:19:51 -1815.107518 0.334721 BFGS: 18 17:19:51 -1815.133183 0.299795 BFGS: 19 17:19:51 -1815.155331 0.263806 BFGS: 20 17:19:52 -1815.174483 0.227014 BFGS: 21 17:19:52 -1815.191094 0.189598 BFGS: 22 17:19:53 -1815.204879 0.151728 BFGS: 23 17:19:53 -1815.215031 0.113528 BFGS: 24 17:19:53 -1815.222129 0.075054 BFGS: 25 17:19:54 -1815.226915 0.036360 BFGS: 26 17:19:54 -1815.227925 0.000148 BFGS: 27 17:19:55 -1815.227918 0.000059 BFGS: 28 17:19:57 -1815.227984 0.000035 BFGS: 29 17:19:58 -1815.227968 0.000001 BFGS: 30 17:19:59 -1815.227897 0.000001 BFGS: 31 17:20:00 -1815.227907 0.000000 BFGS: 32 17:20:00 -1815.227907 0.000000 BFGS: 33 17:20:01 -1815.227907 0.000000 Minimization converged after 33 steps. Maximum force component: 3.409670641068388e-09 eV/Angstrom Maximum stress component: 1.696309056199484e-11 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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.85071723e-01 5.80926431e-17 5.80926431e-17] [1.14928277e-01 5.00000000e-01 5.00000000e-01] [6.14928277e-01 5.00000000e-01 5.80926431e-17] [3.85071723e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.85071723e-01 5.80926431e-17] [5.00000000e-01 1.14928277e-01 5.00000000e-01] [2.95281025e-33 6.14928277e-01 5.00000000e-01] [5.00000000e-01 3.85071723e-01 5.80926431e-17] [0.00000000e+00 5.80926431e-17 8.85071723e-01] [5.00000000e-01 5.00000000e-01 1.14928277e-01] [5.00000000e-01 5.80926431e-17 6.14928277e-01] [1.16211226e-32 5.00000000e-01 3.85071723e-01] [7.50000000e-01 1.35071723e-01 7.50000000e-01] [2.50000000e-01 3.64928277e-01 2.50000000e-01] [2.50000000e-01 8.64928277e-01 7.50000000e-01] [7.50000000e-01 6.35071723e-01 2.50000000e-01] [6.35071723e-01 2.50000000e-01 7.50000000e-01] [8.64928277e-01 7.50000000e-01 2.50000000e-01] [3.64928277e-01 2.50000000e-01 2.50000000e-01] [1.35071723e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.64928277e-01] [2.50000000e-01 7.50000000e-01 6.35071723e-01] [7.50000000e-01 7.50000000e-01 1.35071723e-01] [2.50000000e-01 2.50000000e-01 3.64928277e-01] [6.35071723e-01 7.50000000e-01 2.50000000e-01] [8.64928277e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.35071723e-01 7.50000000e-01] [7.50000000e-01 8.64928277e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.35071723e-01] [2.50000000e-01 7.50000000e-01 8.64928277e-01] [0.00000000e+00 3.85071723e-01 5.00000000e-01] [5.00000000e-01 6.14928277e-01 5.80926431e-17] [6.14928277e-01 5.80926431e-17 5.00000000e-01] [3.85071723e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.85071723e-01] [5.65018780e-33 5.00000000e-01 6.14928277e-01] [8.85071723e-01 5.00000000e-01 5.00000000e-01] [1.14928277e-01 5.80926431e-17 5.80926431e-17] [1.73334487e-33 1.14928277e-01 5.80926431e-17] [5.00000000e-01 8.85071723e-01 5.00000000e-01] [3.64928277e-01 7.50000000e-01 7.50000000e-01] [1.35071723e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.64928277e-01] [2.50000000e-01 2.50000000e-01 1.35071723e-01] [2.50000000e-01 1.35071723e-01 2.50000000e-01] [7.50000000e-01 3.64928277e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.85071723e-01] [4.30088274e-33 5.80926431e-17 1.14928277e-01] [1.83761727e-01 1.83761727e-01 1.83761727e-01] [8.16238273e-01 3.16238273e-01 6.83761727e-01] [3.16238273e-01 6.83761727e-01 8.16238273e-01] [6.83761727e-01 8.16238273e-01 3.16238273e-01] [9.33761727e-01 4.33761727e-01 5.66238273e-01] [6.62382730e-02 6.62382730e-02 6.62382730e-02] [4.33761727e-01 5.66238273e-01 9.33761727e-01] [5.66238273e-01 9.33761727e-01 4.33761727e-01] [4.33761727e-01 9.33761727e-01 5.66238273e-01] [9.33761727e-01 5.66238273e-01 4.33761727e-01] [5.66238273e-01 4.33761727e-01 9.33761727e-01] [3.16238273e-01 8.16238273e-01 6.83761727e-01] [8.16238273e-01 6.83761727e-01 3.16238273e-01] [6.83761727e-01 3.16238273e-01 8.16238273e-01] [1.83761727e-01 6.83761727e-01 6.83761727e-01] [8.16238273e-01 8.16238273e-01 1.83761727e-01] [3.16238273e-01 1.83761727e-01 3.16238273e-01] [9.33761727e-01 9.33761727e-01 6.62382730e-02] [6.62382730e-02 5.66238273e-01 5.66238273e-01] [4.33761727e-01 6.62382730e-02 4.33761727e-01] [4.33761727e-01 4.33761727e-01 6.62382730e-02] [9.33761727e-01 6.62382730e-02 9.33761727e-01] [3.16238273e-01 3.16238273e-01 1.83761727e-01] [8.16238273e-01 1.83761727e-01 8.16238273e-01] [6.83761727e-01 1.83761727e-01 6.83761727e-01] [1.83761727e-01 8.16238273e-01 8.16238273e-01] [5.66238273e-01 6.62382730e-02 5.66238273e-01] [6.62382730e-02 9.33761727e-01 9.33761727e-01] [6.62382730e-02 4.33761727e-01 4.33761727e-01] [1.83761727e-01 3.16238273e-01 3.16238273e-01] [6.83761727e-01 6.83761727e-01 1.83761727e-01] [5.66238273e-01 5.66238273e-01 6.62382730e-02]] cellpar = Cell([[15.459575060860388, -2.338703296295543e-32, -4.18451804750739e-32], [3.982793187172626e-32, 15.459575060860388, 1.0557512876837044e-17], [-9.087988998907542e-32, 1.0557512876837027e-17, 15.459575060860388]]) forces = [[-5.08143932e-31 3.47017049e-49 5.08143932e-31] [-3.81107949e-31 2.79479163e-30 -2.54071966e-31] [ 6.85994309e-30 2.28664770e-30 -2.03257573e-30] [-1.27035983e-30 2.79479163e-30 1.77850376e-30] [-2.79479163e-30 -2.54071966e-30 -2.54071966e-31] [-2.28664770e-30 -1.27035983e-31 -5.08143932e-31] [ 2.79479163e-30 -2.54071966e-31 -3.30293556e-30] [-7.62215899e-31 1.73508524e-49 2.54071966e-31] [-5.08143932e-31 -2.79479163e-30 -5.08143932e-31] [ 2.54071966e-31 2.41368368e-30 -2.15961171e-30] [-2.03257573e-30 3.04886359e-30 -2.54071966e-31] [ 2.54071966e-30 -2.54071966e-31 5.33551129e-30] [-5.08143932e-31 -7.62215899e-31 7.62215899e-31] [-1.27035983e-30 2.54071966e-31 -1.77850376e-30] [-1.08239487e-62 1.01628786e-30 2.28664770e-30] [-2.54071966e-31 -2.54071966e-31 1.27035983e-30] [ 2.18116066e-09 -6.35179915e-31 -1.07980586e-30] [-2.18116066e-09 1.20684184e-30 1.27035983e-31] [-2.18116066e-09 2.85830962e-31 -6.35179915e-32] [ 2.18116066e-09 -1.52443180e-30 5.08143932e-31] [-1.27035983e-30 2.18116066e-09 1.48979254e-27] [-1.90553975e-30 -2.18116066e-09 -1.48725182e-27] [ 7.62215899e-31 -2.18116066e-09 -1.48826811e-27] [-1.01628786e-30 2.18116066e-09 1.48906407e-27] [-7.62215899e-31 1.48648960e-27 2.18116066e-09] [ 2.54071966e-30 -1.48728358e-27 -2.18116066e-09] [ 1.65146778e-30 -1.49080883e-27 -2.18116066e-09] [ 2.54071966e-31 1.48941143e-27 2.18116066e-09] [ 1.65146778e-30 2.18116066e-09 1.48788700e-27] [ 1.27035983e-30 -2.18116066e-09 -1.48852218e-27] [ 4.92264434e-31 -2.18116066e-09 -1.48838720e-27] [ 2.28664770e-30 2.18116066e-09 1.49080883e-27] [ 2.18116066e-09 1.01628786e-30 -2.54071966e-31] [-2.18116066e-09 1.39739581e-30 -1.01628786e-30] [-2.18116066e-09 5.08143932e-31 -1.01628786e-30] [ 2.18116066e-09 -1.87378075e-30 1.44962448e-30] [ 5.08143932e-31 -1.48852218e-27 -2.18116066e-09] [-8.57492886e-31 1.48801403e-27 2.18116066e-09] [-2.79479163e-30 1.48953847e-27 2.18116066e-09] [ 3.81107949e-31 -1.48953847e-27 -2.18116066e-09] [ 2.18116066e-09 3.81107949e-31 5.08143932e-31] [-2.18116066e-09 7.62215899e-31 5.90385370e-42] [ 1.33387782e-30 2.18116066e-09 1.48687071e-27] [-9.52769873e-32 -2.18116066e-09 -1.48826811e-27] [-5.08143932e-31 1.49068179e-27 2.18116066e-09] [ 3.81107949e-31 -1.49157104e-27 -2.18116066e-09] [ 1.27035983e-31 2.18116066e-09 1.49036420e-27] [-4.66956485e-31 -2.18116066e-09 -1.49033244e-27] [-2.18116066e-09 2.54071966e-31 -6.35179915e-32] [ 2.18116066e-09 -1.58794979e-30 -3.96987447e-30] [-2.54071966e-31 1.48966550e-27 2.18116066e-09] [-2.54071966e-31 -1.48928439e-27 -2.18116066e-09] [ 2.18116066e-09 -1.14332385e-30 7.62215899e-31] [-2.18116066e-09 2.41368368e-30 -2.41368368e-30] [ 2.54071966e-31 -2.18116066e-09 -1.48826811e-27] [-1.55619079e-30 2.18116066e-09 1.48915736e-27] [-2.18116066e-09 2.54071966e-30 -1.27035983e-31] [ 2.18116066e-09 -5.08143932e-31 -4.44625941e-31] [ 6.35179915e-31 -1.48814107e-27 -2.18116066e-09] [ 1.52443180e-30 1.48953847e-27 2.18116066e-09] [ 7.62215899e-31 2.18116066e-09 1.48979254e-27] [-5.61924359e-42 -2.18116066e-09 -1.48877625e-27] [ 6.98697907e-31 1.48687071e-27 2.18116066e-09] [ 3.81107949e-30 -1.49099938e-27 -2.18116066e-09] [-3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 -3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [-3.40967064e-09 3.40967064e-09 3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [-3.40967064e-09 3.40967064e-09 3.40967064e-09] [-3.40967064e-09 -3.40967064e-09 -3.40967064e-09] [ 3.40967064e-09 3.40967064e-09 3.40967064e-09]] stress = [ 1.69630906e-11 1.69630906e-11 1.69630906e-11 -4.78350912e-27 -1.37528937e-34 -4.03843747e-50] energy per atom = -18.908624035360432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0