element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] 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 = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 14:34:36 -346.503937 1.5893 BFGS: 1 14:34:36 -346.866049 0.7404 BFGS: 2 14:34:37 -346.948559 0.7300 BFGS: 3 14:34:37 -347.205772 0.7064 BFGS: 4 14:34:38 -347.330565 0.6957 BFGS: 5 14:34:39 -347.387408 0.6706 BFGS: 6 14:34:39 -347.447323 0.6325 BFGS: 7 14:34:40 -347.513854 0.5820 BFGS: 8 14:34:40 -347.589629 0.5217 BFGS: 9 14:34:40 -347.663944 0.4539 BFGS: 10 14:34:40 -347.738023 0.3801 BFGS: 11 14:34:40 -347.808542 0.3018 BFGS: 12 14:34:41 -347.871552 0.2199 BFGS: 13 14:34:42 -347.922600 0.1351 BFGS: 14 14:34:42 -347.956791 0.0694 BFGS: 15 14:34:42 -347.968559 0.0453 BFGS: 16 14:34:43 -347.970929 0.0426 BFGS: 17 14:34:44 -347.971799 0.0044 BFGS: 18 14:34:44 -347.971578 0.0023 BFGS: 19 14:34:45 -347.971465 0.0025 BFGS: 20 14:34:45 -347.971463 0.0026 BFGS: 21 14:34:46 -347.971468 0.0028 BFGS: 22 14:34:46 -347.971475 0.0028 BFGS: 23 14:34:47 -347.971494 0.0031 BFGS: 24 14:34:47 -347.971521 0.0045 BFGS: 25 14:34:48 -347.971555 0.0051 BFGS: 26 14:34:49 -347.971570 0.0035 BFGS: 27 14:34:49 -347.971562 0.0011 BFGS: 28 14:34:49 -347.971552 0.0001 BFGS: 29 14:34:50 -347.971550 0.0000 BFGS: 30 14:34:50 -347.971550 0.0000 BFGS: 31 14:34:51 -347.971550 0.0000 BFGS: 32 14:34:51 -347.971550 0.0000 Minimization converged after 32 steps. Maximum force component: 1.6346898552151446e-10 eV/Angstrom Maximum stress component: 5.575794350311913e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.88226033e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.80501053e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 1.80501053e-01 0.00000000e+00] [8.19498947e-01 8.19498947e-01 4.38788643e-17] [8.47167719e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.13834386e-01 3.33333333e-01] [4.86165614e-01 1.52832281e-01 3.33333333e-01] [5.13834386e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.47167719e-01 6.66666667e-01] [1.52832281e-01 4.86165614e-01 6.66666667e-01] [8.19498947e-01 7.45449634e-33 9.32867648e-33] [1.00000000e+00 8.19498947e-01 4.38788643e-17] [1.80501053e-01 1.80501053e-01 0.00000000e+00] [4.86165614e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.52832281e-01 3.33333333e-01] [8.47167719e-01 5.13834386e-01 3.33333333e-01] [1.52832281e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.86165614e-01 6.66666667e-01] [5.13834386e-01 8.47167719e-01 6.66666667e-01] [5.40679398e-01 4.59320602e-01 2.59891646e-01] [5.40679398e-01 8.13587956e-02 2.59891646e-01] [9.18641204e-01 4.59320602e-01 2.59891646e-01] [4.59320602e-01 5.40679398e-01 7.40108354e-01] [8.13587956e-02 5.40679398e-01 7.40108354e-01] [4.59320602e-01 9.18641204e-01 7.40108354e-01] [2.07346064e-01 7.92653936e-01 5.93224979e-01] [2.07346064e-01 4.14692129e-01 5.93224979e-01] [5.85307871e-01 7.92653936e-01 5.93224979e-01] [1.25987269e-01 8.74012731e-01 7.34416873e-02] [7.48025462e-01 8.74012731e-01 7.34416873e-02] [1.25987269e-01 2.51974538e-01 7.34416873e-02] [8.74012731e-01 1.25987269e-01 9.26558313e-01] [8.74012731e-01 7.48025462e-01 9.26558313e-01] [2.51974538e-01 1.25987269e-01 9.26558313e-01] [7.92653936e-01 2.07346064e-01 4.06775021e-01] [4.14692129e-01 2.07346064e-01 4.06775021e-01] [7.92653936e-01 5.85307871e-01 4.06775021e-01]] cellpar = Cell([[14.319662600225472, -1.0957165946590035e-17, -3.8853771690495056e-19], [-7.159831300112736, 12.40119158541718, 4.615497025871168e-18], [-1.3564776289239373e-19, 1.786436157064313e-16, 5.006476670617428]]) forces = [[ 2.81150414e-28 6.95666860e-29 -1.68508319e-28] [-2.40986069e-28 1.39133372e-28 2.24677758e-28] [ 3.21314759e-28 -2.45864671e-46 -8.71828523e-48] [-8.03286898e-29 1.39133372e-28 2.24677758e-28] [ 2.40986069e-28 -2.78266744e-28 -1.12338879e-28] [ 4.01643449e-29 -2.78266744e-28 -1.00296443e-46] [ 2.40986069e-28 1.39133372e-28 -1.12338879e-28] [-1.60657380e-28 8.13999698e-45 2.24677758e-28] [ 3.21314759e-28 -2.45864671e-46 -8.71828523e-48] [-2.00821724e-29 1.73916715e-28 1.96593038e-28] [ 8.03286898e-29 1.39133372e-28 4.74237575e-47] [ 2.40986069e-28 1.39133372e-28 -5.61694395e-28] [-2.40986069e-28 4.17400116e-28 1.12338879e-28] [-3.21314759e-28 4.17400116e-28 -1.12338879e-28] [-9.03697760e-29 -4.17400116e-28 8.98711033e-28] [-8.03286898e-29 1.39133372e-28 2.24677758e-28] [-3.53771026e-45 2.78266744e-28 9.92066575e-47] [ 1.60657380e-28 2.78266744e-28 -5.61694395e-28] [ 6.39535278e-11 -1.41528251e-29 -1.57776213e-29] [-3.19767639e-11 5.53853797e-11 1.71028369e-29] [-3.19767639e-11 -5.53853797e-11 -4.83580555e-30] [ 6.39535278e-11 -4.89361681e-29 -4.38623411e-29] [-3.19767639e-11 5.53853797e-11 -2.15136528e-29] [-3.19767639e-11 -5.53853797e-11 -8.90899649e-29] [ 6.39535278e-11 -4.89361681e-29 -1.18282076e-29] [-3.19767639e-11 5.53853797e-11 1.71028369e-29] [-3.19767639e-11 -5.53853797e-11 9.20655434e-30] [-6.39535278e-11 -9.01972039e-29 -2.63494584e-29] [ 3.19767639e-11 -5.53853797e-11 -3.24616680e-29] [ 3.19767639e-11 5.53853797e-11 4.83580555e-30] [-6.39535278e-11 4.89361681e-29 5.61494060e-29] [ 3.19767639e-11 -5.53853797e-11 -3.15840205e-29] [ 3.19767639e-11 5.53853797e-11 4.83580555e-30] [-6.39535278e-11 -2.06305179e-29 -1.62565122e-29] [ 3.19767639e-11 -5.53853797e-11 -3.46557867e-29] [ 3.19767639e-11 5.53853797e-11 -9.20655434e-30] [ 1.07448334e-10 -6.20353246e-11 1.63468986e-10] [-2.66406511e-26 1.24070649e-10 1.63468986e-10] [-1.07448334e-10 -6.20353246e-11 1.63468986e-10] [-1.07448334e-10 6.20353246e-11 -1.63468986e-10] [ 1.07448334e-10 6.20353246e-11 -1.63468986e-10] [-2.23434057e-26 -1.24070649e-10 -1.63468986e-10] [ 1.07448334e-10 -6.20353246e-11 1.63468986e-10] [-1.50733198e-26 1.24070649e-10 1.63468986e-10] [-1.07448334e-10 -6.20353246e-11 1.63468986e-10] [-1.07448334e-10 6.20353246e-11 -1.63468986e-10] [ 1.07448334e-10 6.20353246e-11 -1.63468986e-10] [ 2.66406511e-26 -1.24070649e-10 -1.63468986e-10] [ 1.07448334e-10 -6.20353246e-11 1.63468986e-10] [ 1.21334401e-26 1.24070649e-10 1.63468986e-10] [-1.07448334e-10 -6.20353246e-11 1.63468986e-10] [-1.07448334e-10 6.20353246e-11 -1.63468986e-10] [ 1.07448334e-10 6.20353246e-11 -1.63468986e-10] [-2.37007714e-26 -1.24070649e-10 -1.63468986e-10]] stress = [5.37800655e-13 5.37800655e-13 5.57579435e-12 1.93677472e-29 1.42112968e-29 1.64956425e-28] energy per atom = -6.3479044959251985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0