element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 17:11:39 -207.197404 18.1260 BFGS: 1 17:11:39 -215.653089 30.4628 BFGS: 2 17:11:39 -221.540988 6.6912 BFGS: 3 17:11:39 -224.193099 2.3362 BFGS: 4 17:11:39 -226.799120 10.0514 BFGS: 5 17:11:39 -227.280488 7.2226 BFGS: 6 17:11:39 -227.550683 10.7149 BFGS: 7 17:11:39 -228.961761 2.0956 BFGS: 8 17:11:39 -229.479530 2.2479 BFGS: 9 17:11:39 -229.773345 1.4183 BFGS: 10 17:11:39 -229.843485 1.1442 BFGS: 11 17:11:39 -229.884494 0.6076 BFGS: 12 17:11:39 -229.926669 0.5836 BFGS: 13 17:11:39 -229.948821 0.7629 BFGS: 14 17:11:39 -229.974241 0.6339 BFGS: 15 17:11:39 -230.003643 0.4616 BFGS: 16 17:11:39 -230.030616 0.5522 BFGS: 17 17:11:39 -230.056336 0.7419 BFGS: 18 17:11:39 -230.079870 0.7627 BFGS: 19 17:11:40 -230.100403 0.6309 BFGS: 20 17:11:40 -230.118234 0.5196 BFGS: 21 17:11:40 -230.133900 0.4733 BFGS: 22 17:11:40 -230.148680 0.4296 BFGS: 23 17:11:40 -230.163438 0.3911 BFGS: 24 17:11:40 -230.178549 0.4102 BFGS: 25 17:11:40 -230.194025 0.5190 BFGS: 26 17:11:40 -230.209692 0.5987 BFGS: 27 17:11:40 -230.225308 0.6508 BFGS: 28 17:11:40 -230.240638 0.6788 BFGS: 29 17:11:40 -230.255496 0.6866 BFGS: 30 17:11:40 -230.269748 0.6780 BFGS: 31 17:11:40 -230.283314 0.6571 BFGS: 32 17:11:40 -230.296161 0.6273 BFGS: 33 17:11:40 -230.308295 0.5919 BFGS: 34 17:11:40 -230.319753 0.5536 BFGS: 35 17:11:40 -230.330591 0.5149 BFGS: 36 17:11:40 -230.340889 0.4777 BFGS: 37 17:11:40 -230.350747 0.4438 BFGS: 38 17:11:40 -230.360294 0.4148 BFGS: 39 17:11:40 -230.369699 0.3917 BFGS: 40 17:11:40 -230.379196 0.3755 BFGS: 41 17:11:40 -230.389117 0.3664 BFGS: 42 17:11:40 -230.399911 0.3631 BFGS: 43 17:11:40 -230.412098 0.3611 BFGS: 44 17:11:40 -230.426004 0.3511 BFGS: 45 17:11:40 -230.441197 0.3230 BFGS: 46 17:11:40 -230.456137 0.2719 BFGS: 47 17:11:41 -230.469521 0.1916 BFGS: 48 17:11:41 -230.475273 0.1878 BFGS: 49 17:11:41 -230.481083 0.2280 BFGS: 50 17:11:41 -230.480783 0.2019 BFGS: 51 17:11:41 -230.480256 0.1591 BFGS: 52 17:11:41 -230.480033 0.1431 BFGS: 53 17:11:41 -230.480128 0.1454 BFGS: 54 17:11:41 -230.480287 0.1256 BFGS: 55 17:11:41 -230.482280 0.2763 BFGS: 56 17:11:41 -230.485646 0.2476 BFGS: 57 17:11:41 -230.493419 0.6203 BFGS: 58 17:11:41 -230.499227 0.6185 BFGS: 59 17:11:41 -230.502787 0.3600 BFGS: 60 17:11:41 -230.503160 0.0996 BFGS: 61 17:11:41 -230.503290 0.1173 BFGS: 62 17:11:41 -230.503461 0.1183 BFGS: 63 17:11:41 -230.503635 0.0996 BFGS: 64 17:11:41 -230.503701 0.0984 BFGS: 65 17:11:41 -230.503737 0.0968 BFGS: 66 17:11:41 -230.503739 0.0962 BFGS: 67 17:11:41 -230.503725 0.0960 BFGS: 68 17:11:41 -230.503715 0.0976 BFGS: 69 17:11:41 -230.503695 0.1006 BFGS: 70 17:11:41 -230.503691 0.1005 BFGS: 71 17:11:41 -230.503688 0.1000 BFGS: 72 17:11:41 -230.503688 0.0991 BFGS: 73 17:11:41 -230.503691 0.0976 BFGS: 74 17:11:42 -230.503706 0.0953 BFGS: 75 17:11:42 -230.503756 0.0931 BFGS: 76 17:11:42 -230.503895 0.0920 BFGS: 77 17:11:42 -230.504268 0.0889 BFGS: 78 17:11:42 -230.505190 0.0956 BFGS: 79 17:11:42 -230.507160 0.1207 BFGS: 80 17:11:42 -230.510193 0.1449 BFGS: 81 17:11:42 -230.512936 0.1173 BFGS: 82 17:11:42 -230.514238 0.0343 BFGS: 83 17:11:42 -230.514747 0.0049 BFGS: 84 17:11:42 -230.514903 0.0028 BFGS: 85 17:11:42 -230.514923 0.0005 BFGS: 86 17:11:42 -230.514925 0.0001 BFGS: 87 17:11:42 -230.514925 0.0000 BFGS: 88 17:11:42 -230.514925 0.0000 BFGS: 89 17:11:42 -230.514925 0.0000 BFGS: 90 17:11:42 -230.514925 0.0000 BFGS: 91 17:11:42 -230.514925 0.0000 Minimization converged after 91 steps. Maximum force component: 4.000095226522461e-09 eV/Angstrom Maximum stress component: 2.4244152016575327e-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 = [[1.97572100e-01 8.02427900e-01 0.00000000e+00] [1.97572100e-01 3.95144199e-01 7.31555575e-34] [6.04855801e-01 8.02427900e-01 1.30848457e-34] [8.02427900e-01 1.97572100e-01 0.00000000e+00] [8.02427900e-01 6.04855801e-01 1.57496479e-34] [3.95144199e-01 1.97572100e-01 0.00000000e+00] [4.29455183e-01 5.70544817e-01 4.63529279e-34] [4.29455183e-01 8.58910366e-01 8.73720896e-35] [1.41089634e-01 5.70544817e-01 0.00000000e+00] [5.70544817e-01 4.29455183e-01 4.59047450e-34] [5.70544817e-01 1.41089634e-01 9.19306003e-34] [8.58910366e-01 4.29455183e-01 7.98646508e-34] [2.57870178e-01 7.42129822e-01 5.00000000e-01] [2.57870178e-01 5.15740356e-01 5.00000000e-01] [4.84259644e-01 7.42129822e-01 5.00000000e-01] [7.42129822e-01 2.57870178e-01 5.00000000e-01] [7.42129822e-01 4.84259644e-01 5.00000000e-01] [5.15740356e-01 2.57870178e-01 5.00000000e-01] [6.25651387e-01 7.12313442e-33 3.75995189e-01] [1.00000000e+00 6.25651387e-01 3.75995189e-01] [3.74348613e-01 3.74348613e-01 3.75995189e-01] [1.00000000e+00 3.74348613e-01 6.24004811e-01] [3.74348613e-01 0.00000000e+00 6.24004811e-01] [6.25651387e-01 6.25651387e-01 6.24004811e-01] [5.33230843e-01 8.55990560e-01 2.45927041e-01] [1.44009440e-01 6.77240282e-01 2.45927041e-01] [3.22759718e-01 4.66769157e-01 2.45927041e-01] [1.44009440e-01 4.66769157e-01 7.54072959e-01] [3.22759718e-01 8.55990560e-01 7.54072959e-01] [5.33230843e-01 6.77240282e-01 7.54072959e-01] [4.66769157e-01 1.44009440e-01 7.54072959e-01] [8.55990560e-01 3.22759718e-01 7.54072959e-01] [6.77240282e-01 5.33230843e-01 7.54072959e-01] [8.55990560e-01 5.33230843e-01 2.45927041e-01] [6.77240282e-01 1.44009440e-01 2.45927041e-01] [4.66769157e-01 3.22759718e-01 2.45927041e-01]] cellpar = Cell([[11.989217452257742, -1.6650314240308557e-17, -2.1561255400472452e-35], [-5.994608726128871, 10.382966885150951, 1.96953919925299e-35], [5.381219624068418e-36, -9.465263201749096e-36, 4.230259788176401]]) forces = [[-5.19961570e-11 3.00199952e-11 -2.22472438e-30] [ 8.75991038e-27 -6.00399904e-11 -1.11236219e-29] [ 5.19961570e-11 3.00199952e-11 -8.89889751e-30] [ 5.19961570e-11 -3.00199952e-11 -1.19284244e-46] [-5.53744618e-27 6.00399904e-11 -4.44944875e-30] [-5.19961570e-11 -3.00199952e-11 4.44944875e-30] [-5.24351965e-10 3.02734748e-10 -1.11236219e-30] [ 4.67092892e-28 -6.05469496e-10 -4.44944875e-30] [ 5.24351965e-10 3.02734748e-10 -6.83061305e-46] [ 5.24351965e-10 -3.02734748e-10 -1.20291444e-45] [-4.67092892e-28 6.05469496e-10 8.89889751e-30] [-5.24351965e-10 -3.02734748e-10 6.83061305e-46] [ 1.25104094e-09 -7.22288825e-10 1.33483463e-29] [-2.88347078e-26 1.44457765e-09 -1.33483463e-29] [-1.25104094e-09 -7.22288825e-10 -8.89889751e-30] [-1.25104094e-09 7.22288825e-10 4.44944875e-30] [ 2.88347078e-26 -1.44457765e-09 8.89889751e-30] [ 1.25104094e-09 7.22288825e-10 8.89889751e-30] [-5.87506730e-11 8.15914109e-29 -7.10197306e-10] [ 2.93753365e-11 -5.08795753e-11 -7.10197306e-10] [ 2.93753365e-11 5.08795753e-11 -7.10197306e-10] [-2.93753365e-11 5.08795753e-11 7.10197306e-10] [ 5.87506730e-11 -8.15914109e-29 7.10197306e-10] [-2.93753365e-11 -5.08795753e-11 7.10197306e-10] [-7.45456707e-11 -1.31429963e-09 4.00009523e-09] [ 1.17548970e-09 5.92591370e-10 4.00009523e-09] [-1.10094403e-09 7.21708259e-10 4.00009523e-09] [ 1.10094403e-09 7.21708259e-10 -4.00009523e-09] [ 7.45456707e-11 -1.31429963e-09 -4.00009523e-09] [-1.17548970e-09 5.92591370e-10 -4.00009523e-09] [ 7.45456707e-11 1.31429963e-09 -4.00009523e-09] [-1.17548970e-09 -5.92591370e-10 -4.00009523e-09] [ 1.10094403e-09 -7.21708259e-10 -4.00009523e-09] [-1.10094403e-09 -7.21708259e-10 4.00009523e-09] [-7.45456707e-11 1.31429963e-09 4.00009523e-09] [ 1.17548970e-09 -5.92591370e-10 4.00009523e-09]] stress = [-2.42441520e-11 -2.42441520e-11 7.40014560e-12 -5.74727402e-31 -3.31819020e-31 5.90276626e-27] energy per atom = -6.3071792512294635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0