element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -236.992264 1.0770 BFGS: 1 15:07:00 -237.321874 0.5640 BFGS: 2 15:07:01 -237.218861 5.5764 BFGS: 3 15:07:02 -237.605871 0.2733 BFGS: 4 15:07:03 -237.652501 0.2449 BFGS: 5 15:07:03 -237.694024 0.2229 BFGS: 6 15:07:03 -237.733365 0.2121 BFGS: 7 15:07:03 -237.778387 0.2697 BFGS: 8 15:07:04 -237.833120 0.3660 BFGS: 9 15:07:04 -237.848916 0.2605 BFGS: 10 15:07:04 -237.862953 0.2017 BFGS: 11 15:07:04 -237.872584 0.2923 BFGS: 12 15:07:04 -237.905588 0.5178 BFGS: 13 15:07:05 -237.934420 0.3686 BFGS: 14 15:07:05 -237.959125 0.2266 BFGS: 15 15:07:05 -237.969292 0.1093 BFGS: 16 15:07:06 -237.980656 0.1880 BFGS: 17 15:07:06 -237.988745 0.2267 BFGS: 18 15:07:06 -237.996498 0.1741 BFGS: 19 15:07:07 -238.002173 0.1182 BFGS: 20 15:07:07 -238.007516 0.0702 BFGS: 21 15:07:07 -238.009040 0.1781 BFGS: 22 15:07:08 -238.010371 0.2163 BFGS: 23 15:07:08 -238.014666 0.1065 BFGS: 24 15:07:09 -238.017316 0.0449 BFGS: 25 15:07:09 -238.019170 0.0357 BFGS: 26 15:07:09 -238.021830 0.0492 BFGS: 27 15:07:10 -238.022881 0.0634 BFGS: 28 15:07:10 -238.023831 0.0626 BFGS: 29 15:07:10 -238.023421 0.0398 BFGS: 30 15:07:11 -238.022484 0.0683 BFGS: 31 15:07:11 -238.022136 0.0809 BFGS: 32 15:07:11 -238.023401 0.0602 BFGS: 33 15:07:12 -238.026013 0.0390 BFGS: 34 15:07:12 -238.031925 0.0873 BFGS: 35 15:07:12 -238.030442 0.0307 BFGS: 36 15:07:13 -238.030866 0.0263 BFGS: 37 15:07:13 -238.032580 0.0146 BFGS: 38 15:07:13 -238.033010 0.0100 BFGS: 39 15:07:13 -238.032980 0.0048 BFGS: 40 15:07:14 -238.032898 0.0054 BFGS: 41 15:07:14 -238.032867 0.0054 BFGS: 42 15:07:14 -238.032862 0.0053 BFGS: 43 15:07:15 -238.032884 0.0050 BFGS: 44 15:07:15 -238.032937 0.0046 BFGS: 45 15:07:15 -238.033055 0.0066 BFGS: 46 15:07:15 -238.033291 0.0117 BFGS: 47 15:07:16 -238.033748 0.0184 BFGS: 48 15:07:16 -238.034503 0.0241 BFGS: 49 15:07:16 -238.035261 0.0223 BFGS: 50 15:07:17 -238.035733 0.0106 BFGS: 51 15:07:17 -238.035651 0.0025 BFGS: 52 15:07:17 -238.035531 0.0004 BFGS: 53 15:07:18 -238.035507 0.0002 BFGS: 54 15:07:18 -238.035502 0.0002 BFGS: 55 15:07:18 -238.035495 0.0002 BFGS: 56 15:07:18 -238.035494 0.0002 BFGS: 57 15:07:19 -238.035498 0.0002 BFGS: 58 15:07:19 -238.035502 0.0000 BFGS: 59 15:07:19 -238.035503 0.0000 BFGS: 60 15:07:19 -238.035503 0.0000 BFGS: 61 15:07:19 -238.035503 0.0000 BFGS: 62 15:07:20 -238.035503 0.0000 BFGS: 63 15:07:20 -238.035503 0.0000 Minimization converged after 63 steps. Maximum force component: 2.2194077939706148e-09 eV/Angstrom Maximum stress component: 5.304481235756072e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.49102673e-01 1.29681643e-01 3.90801413e-01] [5.50897327e-01 8.70318357e-01 8.90801413e-01] [3.70318357e-01 9.49102673e-01 1.40801413e-01] [6.29681643e-01 5.08973273e-02 6.40801413e-01] [5.08973273e-02 6.29681643e-01 3.59198587e-01] [9.49102673e-01 3.70318357e-01 8.59198587e-01] [1.29681643e-01 4.49102673e-01 6.09198587e-01] [8.70318357e-01 5.50897327e-01 1.09198587e-01] [1.20574983e-01 1.12809230e-01 2.93614150e-01] [8.79425017e-01 8.87190770e-01 7.93614150e-01] [3.87190770e-01 6.20574983e-01 4.36141499e-02] [6.12809230e-01 3.79425017e-01 5.43614150e-01] [3.79425017e-01 6.12809230e-01 4.56385850e-01] [6.20574983e-01 3.87190770e-01 9.56385850e-01] [1.12809230e-01 1.20574983e-01 7.06385850e-01] [8.87190770e-01 8.79425017e-01 2.06385850e-01] [3.64201475e-01 2.90694643e-01 1.40576272e-01] [6.35798525e-01 7.09305357e-01 6.40576272e-01] [2.09305357e-01 8.64201475e-01 8.90576272e-01] [7.90694643e-01 1.35798525e-01 3.90576272e-01] [1.35798525e-01 7.90694643e-01 6.09423728e-01] [8.64201475e-01 2.09305357e-01 1.09423728e-01] [2.90694643e-01 3.64201475e-01 8.59423728e-01] [7.09305357e-01 6.35798525e-01 3.59423728e-01] [4.18720698e-01 4.18720698e-01 2.55155538e-32] [5.81279302e-01 5.81279302e-01 5.00000000e-01] [8.12793018e-02 9.18720698e-01 7.50000000e-01] [9.18720698e-01 8.12793018e-02 2.50000000e-01] [3.22278377e-01 1.18897550e-01 2.43224859e-01] [6.77721623e-01 8.81102450e-01 7.43224859e-01] [3.81102450e-01 8.22278377e-01 9.93224859e-01] [6.18897550e-01 1.77721623e-01 4.93224859e-01] [1.77721623e-01 6.18897550e-01 5.06775141e-01] [8.22278377e-01 3.81102450e-01 6.77514124e-03] [1.18897550e-01 3.22278377e-01 7.56775141e-01] [8.81102450e-01 6.77721623e-01 2.56775141e-01]] cellpar = Cell([[7.487607584472184, 2.2983020414478853e-35, -2.7132997512309957e-36], [1.716081454956741e-35, 7.487607584472182, 1.652476520611163e-19], [-2.0050121507163023e-52, 1.9219108893505926e-19, 8.66894975890896]]) forces = [[-1.10786696e-09 -7.29154630e-12 5.42731920e-10] [ 1.10786696e-09 7.29154630e-12 5.42731920e-10] [ 7.29154630e-12 -1.10786696e-09 5.42731920e-10] [-7.29154630e-12 1.10786696e-09 5.42731920e-10] [ 1.10786696e-09 -7.29154630e-12 -5.42731920e-10] [-1.10786696e-09 7.29154630e-12 -5.42731920e-10] [-7.29154630e-12 -1.10786696e-09 -5.42731920e-10] [ 7.29154630e-12 1.10786696e-09 -5.42731920e-10] [-2.05723771e-10 -8.99840833e-11 1.39107937e-09] [ 2.05723771e-10 8.99840833e-11 1.39107937e-09] [ 8.99840833e-11 -2.05723771e-10 1.39107937e-09] [-8.99840833e-11 2.05723771e-10 1.39107937e-09] [ 2.05723771e-10 -8.99840833e-11 -1.39107937e-09] [-2.05723771e-10 8.99840833e-11 -1.39107937e-09] [-8.99840833e-11 -2.05723771e-10 -1.39107937e-09] [ 8.99840833e-11 2.05723771e-10 -1.39107937e-09] [-1.69564231e-09 -2.05008835e-11 2.21940779e-09] [ 1.69564231e-09 2.05008835e-11 2.21940779e-09] [ 2.05008835e-11 -1.69564231e-09 2.21940779e-09] [-2.05008835e-11 1.69564231e-09 2.21940779e-09] [ 1.69564231e-09 -2.05008835e-11 -2.21940779e-09] [-1.69564231e-09 2.05008835e-11 -2.21940779e-09] [-2.05008835e-11 -1.69564231e-09 -2.21940779e-09] [ 2.05008835e-11 1.69564231e-09 -2.21940779e-09] [ 1.27545541e-10 1.27545541e-10 -6.04433234e-31] [-1.27545541e-10 -1.27545541e-10 6.04433234e-31] [-1.27545541e-10 1.27545541e-10 -2.45395177e-29] [ 1.27545541e-10 -1.27545541e-10 2.45395177e-29] [ 1.36205417e-09 1.38406417e-09 -1.23847388e-09] [-1.36205417e-09 -1.38406417e-09 -1.23847388e-09] [-1.38406417e-09 1.36205417e-09 -1.23847388e-09] [ 1.38406417e-09 -1.36205417e-09 -1.23847388e-09] [-1.36205417e-09 1.38406417e-09 1.23847388e-09] [ 1.36205417e-09 -1.38406417e-09 1.23847388e-09] [ 1.38406417e-09 1.36205417e-09 1.23847388e-09] [-1.38406417e-09 -1.36205417e-09 1.23847388e-09]] stress = [-5.30448124e-11 -5.30448124e-11 -3.05701124e-11 -3.56267205e-28 2.43064127e-32 -7.27858338e-49] energy per atom = -6.516084191173807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0