element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', '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: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 16:18:09 -153.347065 11.380029 BFGS: 1 16:18:10 -149.283716 78.968568 BFGS: 2 16:18:10 -156.487904 5.174940 BFGS: 3 16:18:11 -157.572133 2.814958 BFGS: 4 16:18:11 -153.646319 14.816262 BFGS: 5 16:18:11 -157.636809 8.670125 BFGS: 6 16:18:12 -157.461609 3.637322 BFGS: 7 16:18:12 -157.578166 3.625243 BFGS: 8 16:18:13 -157.751270 4.498281 BFGS: 9 16:18:13 -157.802596 2.100372 BFGS: 10 16:18:14 -157.829451 0.959469 BFGS: 11 16:18:14 -157.848013 1.294783 BFGS: 12 16:18:14 -157.863897 1.415495 BFGS: 13 16:18:15 -157.914397 1.536712 BFGS: 14 16:18:15 -157.945232 1.224724 BFGS: 15 16:18:15 -157.965086 0.467149 BFGS: 16 16:18:16 -157.984759 0.687389 BFGS: 17 16:18:16 -158.012471 1.122023 BFGS: 18 16:18:16 -158.045058 0.667123 BFGS: 19 16:18:16 -158.050490 0.434163 BFGS: 20 16:18:16 -158.072252 0.740794 BFGS: 21 16:18:17 -158.086110 0.825383 BFGS: 22 16:18:17 -158.092005 0.343251 BFGS: 23 16:18:17 -158.094076 0.105731 BFGS: 24 16:18:17 -158.094154 0.076965 BFGS: 25 16:18:17 -158.093736 0.072340 BFGS: 26 16:18:18 -158.092955 0.040644 BFGS: 27 16:18:18 -158.092443 0.038406 BFGS: 28 16:18:18 -158.092064 0.084341 BFGS: 29 16:18:18 -158.092130 0.079561 BFGS: 30 16:18:18 -158.092443 0.037247 BFGS: 31 16:18:19 -158.092771 0.037379 BFGS: 32 16:18:19 -158.093098 0.097449 BFGS: 33 16:18:19 -158.093394 0.184101 BFGS: 34 16:18:19 -158.093617 0.261115 BFGS: 35 16:18:20 -158.093665 0.266781 BFGS: 36 16:18:20 -158.093574 0.161666 BFGS: 37 16:18:20 -158.093613 0.032931 BFGS: 38 16:18:21 -158.093779 0.013262 BFGS: 39 16:18:21 -158.093913 0.018501 BFGS: 40 16:18:21 -158.094035 0.013698 BFGS: 41 16:18:22 -158.094056 0.004615 BFGS: 42 16:18:22 -158.094007 0.000647 BFGS: 43 16:18:22 -158.093977 0.000456 BFGS: 44 16:18:22 -158.093971 0.000103 BFGS: 45 16:18:22 -158.093970 0.000014 BFGS: 46 16:18:22 -158.093970 0.000001 BFGS: 47 16:18:22 -158.093970 0.000000 BFGS: 48 16:18:22 -158.093970 0.000000 BFGS: 49 16:18:22 -158.093970 0.000000 Minimization converged after 49 steps. Maximum force component: 2.0988993198368706e-09 eV/Angstrom Maximum stress component: 1.7992701873013736e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.30691191e-01 6.69308809e-01 2.50000000e-01] [1.69308809e-01 3.30691191e-01 2.50000000e-01] [6.69308809e-01 1.69308809e-01 7.50000000e-01] [3.30691191e-01 8.30691191e-01 7.50000000e-01] [1.48795959e-32 5.00000000e-01 9.67635120e-01] [5.00000000e-01 0.00000000e+00 3.23648803e-02] [5.00000000e-01 0.00000000e+00 4.67635120e-01] [0.00000000e+00 5.00000000e-01 5.32364880e-01] [6.78483392e-01 3.46345143e-01 8.28541759e-02] [3.21516608e-01 6.53654857e-01 8.28541759e-02] [3.46345143e-01 3.21516608e-01 9.17145824e-01] [6.53654857e-01 6.78483392e-01 9.17145824e-01] [1.78483392e-01 1.53654857e-01 5.82854176e-01] [8.21516608e-01 8.46345143e-01 5.82854176e-01] [8.46345143e-01 1.78483392e-01 4.17145824e-01] [1.53654857e-01 8.21516608e-01 4.17145824e-01] [7.89834362e-01 5.52899042e-01 5.64599737e-02] [2.10165638e-01 4.47100958e-01 5.64599737e-02] [5.52899042e-01 2.10165638e-01 9.43540026e-01] [4.47100958e-01 7.89834362e-01 9.43540026e-01] [2.89834362e-01 9.47100958e-01 5.56459974e-01] [7.10165638e-01 5.28990415e-02 5.56459974e-01] [5.28990415e-02 2.89834362e-01 4.43540026e-01] [9.47100958e-01 7.10165638e-01 4.43540026e-01]] cellpar = Cell([[6.798241608687046, 9.904884182352201e-36, 1.3494957151253139e-37], [-7.567006863965172e-35, 6.798241608687045, 8.287369856054658e-19], [5.702380739514198e-36, 8.584398177964527e-19, 7.185248360851216]]) forces = [[ 3.18543877e-10 -3.18543877e-10 -3.59978860e-29] [-3.18543877e-10 3.18543877e-10 4.09575274e-29] [-3.18543877e-10 -3.18543877e-10 -3.45808457e-29] [ 3.18543877e-10 3.18543877e-10 3.88319668e-29] [ 5.57026568e-46 8.38551138e-29 7.01877763e-10] [-5.57026568e-46 -8.38551138e-29 -7.01877763e-10] [ 1.34071676e-30 8.38551138e-29 7.01877763e-10] [-5.57026568e-46 -8.38551138e-29 -7.01877763e-10] [ 3.11166700e-10 -3.98202488e-11 -1.44118199e-11] [-3.11166700e-10 3.98202488e-11 -1.44118199e-11] [-3.98202488e-11 -3.11166700e-10 1.44118199e-11] [ 3.98202488e-11 3.11166700e-10 1.44118199e-11] [ 3.11166700e-10 3.98202488e-11 -1.44118199e-11] [-3.11166700e-10 -3.98202488e-11 -1.44118199e-11] [-3.98202488e-11 3.11166700e-10 1.44118199e-11] [ 3.98202488e-11 -3.11166700e-10 1.44118199e-11] [ 2.09889932e-09 2.62794902e-10 5.49281055e-10] [-2.09889932e-09 -2.62794902e-10 5.49281055e-10] [ 2.62794902e-10 -2.09889932e-09 -5.49281055e-10] [-2.62794902e-10 2.09889932e-09 -5.49281055e-10] [ 2.09889932e-09 -2.62794902e-10 5.49281055e-10] [-2.09889932e-09 2.62794902e-10 5.49281055e-10] [ 2.62794902e-10 2.09889932e-09 -5.49281055e-10] [-2.62794902e-10 -2.09889932e-09 -5.49281055e-10]] stress = [-1.08619451e-11 -1.08619451e-11 1.79927019e-11 -9.08144459e-29 2.45717806e-47 -6.21056829e-63] energy per atom = -6.491235666688598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0