element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -283.330879 17.5793 BFGS: 1 15:07:00 -290.874892 65.6349 BFGS: 2 15:07:01 -300.306917 17.5528 BFGS: 3 15:07:01 -307.118519 2.8124 BFGS: 4 15:07:01 -306.237251 17.8646 BFGS: 5 15:07:02 -308.286768 14.8416 BFGS: 6 15:07:03 -309.319006 2.9580 BFGS: 7 15:07:03 -309.617950 1.5917 BFGS: 8 15:07:03 -309.725063 1.9878 BFGS: 9 15:07:04 -310.031455 3.4920 BFGS: 10 15:07:06 -310.216518 2.4090 BFGS: 11 15:07:07 -310.259019 0.6510 BFGS: 12 15:07:07 -310.271108 0.4939 BFGS: 13 15:07:08 -310.281155 0.7708 BFGS: 14 15:07:08 -310.293241 0.9880 BFGS: 15 15:07:08 -310.305220 0.7975 BFGS: 16 15:07:09 -310.320298 0.4650 BFGS: 17 15:07:09 -310.346311 0.8826 BFGS: 18 15:07:10 -310.367997 1.4171 BFGS: 19 15:07:10 -310.389446 1.7493 BFGS: 20 15:07:11 -310.410577 1.9484 BFGS: 21 15:07:11 -310.431491 2.0614 BFGS: 22 15:07:11 -310.451994 2.1169 BFGS: 23 15:07:12 -310.472024 2.1320 BFGS: 24 15:07:12 -310.491485 2.1188 BFGS: 25 15:07:12 -310.510333 2.0844 BFGS: 26 15:07:13 -310.528524 2.0342 BFGS: 27 15:07:13 -310.546035 1.9715 BFGS: 28 15:07:14 -310.562840 1.8984 BFGS: 29 15:07:14 -310.578923 1.8164 BFGS: 30 15:07:15 -310.594266 1.7263 BFGS: 31 15:07:15 -310.608851 1.6284 BFGS: 32 15:07:16 -310.622660 1.5232 BFGS: 33 15:07:16 -310.635674 1.4105 BFGS: 34 15:07:16 -310.647873 1.2903 BFGS: 35 15:07:17 -310.659238 1.1627 BFGS: 36 15:07:17 -310.669751 1.0304 BFGS: 37 15:07:17 -310.679395 0.8916 BFGS: 38 15:07:17 -310.688159 0.7453 BFGS: 39 15:07:18 -310.696039 0.5917 BFGS: 40 15:07:18 -310.702852 0.4310 BFGS: 41 15:07:18 -310.708580 0.2491 BFGS: 42 15:07:19 -310.713590 0.1400 BFGS: 43 15:07:19 -310.718180 0.1870 BFGS: 44 15:07:19 -310.721996 0.4134 BFGS: 45 15:07:20 -310.726120 0.6560 BFGS: 46 15:07:20 -310.731215 0.9105 BFGS: 47 15:07:20 -310.738883 1.1497 BFGS: 48 15:07:21 -310.747593 1.1608 BFGS: 49 15:07:21 -310.754466 0.8630 BFGS: 50 15:07:21 -310.759278 0.4848 BFGS: 51 15:07:21 -310.765100 0.3743 BFGS: 52 15:07:21 -310.773908 0.5047 BFGS: 53 15:07:21 -310.780265 0.5173 BFGS: 54 15:07:21 -310.784822 0.4367 BFGS: 55 15:07:22 -310.788085 0.3263 BFGS: 56 15:07:22 -310.790594 0.2004 BFGS: 57 15:07:22 -310.792333 0.0845 BFGS: 58 15:07:22 -310.792977 0.0970 BFGS: 59 15:07:22 -310.793482 0.0977 BFGS: 60 15:07:22 -310.793405 0.0726 BFGS: 61 15:07:23 -310.793228 0.0535 BFGS: 62 15:07:23 -310.793188 0.0312 BFGS: 63 15:07:23 -310.793230 0.0123 BFGS: 64 15:07:23 -310.793361 0.0265 BFGS: 65 15:07:24 -310.793497 0.0323 BFGS: 66 15:07:24 -310.793627 0.0248 BFGS: 67 15:07:24 -310.793695 0.0125 BFGS: 68 15:07:25 -310.793669 0.0353 BFGS: 69 15:07:25 -310.793519 0.0549 BFGS: 70 15:07:25 -310.793343 0.0507 BFGS: 71 15:07:25 -310.793178 0.0295 BFGS: 72 15:07:25 -310.793093 0.0232 BFGS: 73 15:07:25 -310.793096 0.0328 BFGS: 74 15:07:26 -310.793157 0.0280 BFGS: 75 15:07:26 -310.793199 0.0152 BFGS: 76 15:07:26 -310.793220 0.0121 BFGS: 77 15:07:26 -310.793201 0.0240 BFGS: 78 15:07:26 -310.793146 0.0294 BFGS: 79 15:07:26 -310.793066 0.0245 BFGS: 80 15:07:26 -310.792994 0.0156 BFGS: 81 15:07:27 -310.792945 0.0179 BFGS: 82 15:07:27 -310.792937 0.0230 BFGS: 83 15:07:27 -310.792962 0.0169 BFGS: 84 15:07:27 -310.792989 0.0061 BFGS: 85 15:07:27 -310.792995 0.0009 BFGS: 86 15:07:28 -310.792994 0.0002 BFGS: 87 15:07:28 -310.792993 0.0001 BFGS: 88 15:07:28 -310.792993 0.0000 BFGS: 89 15:07:28 -310.792993 0.0000 BFGS: 90 15:07:28 -310.792992 0.0000 BFGS: 91 15:07:28 -310.792992 0.0000 BFGS: 92 15:07:28 -310.792992 0.0000 BFGS: 93 15:07:29 -310.792992 0.0000 BFGS: 94 15:07:29 -310.792992 0.0000 BFGS: 95 15:07:29 -310.792992 0.0000 BFGS: 96 15:07:29 -310.792992 0.0000 BFGS: 97 15:07:29 -310.792992 0.0000 BFGS: 98 15:07:29 -310.792992 0.0000 BFGS: 99 15:07:29 -310.792992 0.0000 BFGS: 100 15:07:30 -310.792992 0.0000 BFGS: 101 15:07:30 -310.792992 0.0000 BFGS: 102 15:07:30 -310.792992 0.0000 BFGS: 103 15:07:30 -310.792992 0.0000 BFGS: 104 15:07:30 -310.792992 0.0000 BFGS: 105 15:07:30 -310.792992 0.0000 BFGS: 106 15:07:30 -310.792992 0.0000 BFGS: 107 15:07:30 -310.792992 0.0000 BFGS: 108 15:07:30 -310.792992 0.0000 BFGS: 109 15:07:30 -310.792992 0.0000 BFGS: 110 15:07:30 -310.792992 0.0000 Minimization converged after 110 steps. Maximum force component: 6.033272143454146e-09 eV/Angstrom Maximum stress component: 1.037197637174007e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 7.02776800e-01 5.00000000e-01] [5.00000000e-01 2.97223200e-01 5.00000000e-01] [7.97223200e-01 1.00000000e+00 5.00000000e-01] [2.02776800e-01 3.25961480e-12 5.00000000e-01] [3.25939276e-12 7.97223200e-01 5.00000000e-01] [1.00000000e+00 2.02776800e-01 5.00000000e-01] [7.02776800e-01 5.00000000e-01 5.00000000e-01] [2.97223200e-01 5.00000000e-01 5.00000000e-01] [8.29651356e-01 1.70348644e-01 8.96158651e-01] [1.70348644e-01 8.29651356e-01 8.96158651e-01] [3.29651356e-01 3.29651356e-01 8.96158651e-01] [6.70348644e-01 6.70348644e-01 8.96158651e-01] [6.70348644e-01 3.29651356e-01 1.03841349e-01] [3.29651356e-01 6.70348644e-01 1.03841349e-01] [1.70348644e-01 1.70348644e-01 1.03841349e-01] [8.29651356e-01 8.29651356e-01 1.03841349e-01] [5.00000000e-01 8.17538336e-01 1.29183577e-11] [5.00000000e-01 1.82461664e-01 1.29183574e-11] [6.82461664e-01 4.91264924e-12 1.29183574e-11] [3.17538336e-01 1.00000000e+00 1.29183577e-11] [1.00000000e+00 6.82461664e-01 1.00000000e+00] [4.91287661e-12 3.17538336e-01 1.00000000e+00] [8.17538336e-01 5.00000000e-01 1.00000000e+00] [1.82461664e-01 5.00000000e-01 1.00000000e+00] [6.53811688e-01 1.53811688e-01 5.00000000e-01] [3.46188312e-01 8.46188312e-01 5.00000000e-01] [3.46188312e-01 1.53811688e-01 5.00000000e-01] [6.53811688e-01 8.46188312e-01 5.00000000e-01] [8.46188312e-01 3.46188312e-01 5.00000000e-01] [1.53811688e-01 6.53811688e-01 5.00000000e-01] [1.53811688e-01 3.46188312e-01 5.00000000e-01] [8.46188312e-01 6.53811688e-01 5.00000000e-01] [5.87544795e-01 7.63236320e-01 7.49533594e-01] [4.12455205e-01 2.36763680e-01 7.49533594e-01] [7.36763680e-01 8.75447954e-02 7.49533594e-01] [2.63236320e-01 9.12455205e-01 7.49533594e-01] [9.12455205e-01 7.36763680e-01 2.50466406e-01] [8.75447954e-02 2.63236320e-01 2.50466406e-01] [7.63236320e-01 4.12455205e-01 2.50466406e-01] [2.36763680e-01 5.87544795e-01 2.50466406e-01] [5.87544795e-01 2.36763680e-01 2.50466406e-01] [4.12455205e-01 7.63236320e-01 2.50466406e-01] [2.63236320e-01 8.75447954e-02 2.50466406e-01] [7.36763680e-01 9.12455205e-01 2.50466406e-01] [9.12455205e-01 2.63236320e-01 7.49533594e-01] [8.75447954e-02 7.36763680e-01 7.49533594e-01] [2.36763680e-01 4.12455205e-01 7.49533594e-01] [7.63236320e-01 5.87544795e-01 7.49533594e-01]] cellpar = Cell([[11.9300963394075, -2.598448857044212e-18, -3.5344527126770084e-35], [2.5984488570442094e-18, 11.93009633940751, -9.287547175847305e-19], [1.820247921111018e-35, -3.359534002248494e-19, 4.2072251760646395]]) forces = [[ 3.11186687e-10 -1.52339018e-10 2.95906060e-10] [-3.11186687e-10 1.52339018e-10 2.95906060e-10] [ 1.52339018e-10 3.11186687e-10 2.95906060e-10] [-1.52339018e-10 -3.11186687e-10 2.95906060e-10] [-3.11186687e-10 1.52339018e-10 -2.95906060e-10] [ 3.11186687e-10 -1.52339018e-10 -2.95906060e-10] [-1.52339018e-10 -3.11186687e-10 -2.95906060e-10] [ 1.52339018e-10 3.11186687e-10 -2.95906060e-10] [-1.48384856e-10 3.57632859e-10 -2.40896436e-10] [ 1.48384856e-10 -3.57632859e-10 -2.40896436e-10] [-3.57632859e-10 -1.48384856e-10 -2.40896436e-10] [ 3.57632859e-10 1.48384856e-10 -2.40896436e-10] [ 1.48384856e-10 -3.57632859e-10 2.40896436e-10] [-1.48384856e-10 3.57632859e-10 2.40896436e-10] [ 3.57632859e-10 1.48384856e-10 2.40896436e-10] [-3.57632859e-10 -1.48384856e-10 2.40896436e-10] [-3.51455633e-10 2.81836043e-09 -3.34333664e-10] [ 3.51455633e-10 -2.81836043e-09 -3.34333664e-10] [-2.81836043e-09 -3.51455633e-10 -3.34333664e-10] [ 2.81836043e-09 3.51455633e-10 -3.34333664e-10] [ 3.51455633e-10 -2.81836043e-09 3.34333664e-10] [-3.51455633e-10 2.81836043e-09 3.34333664e-10] [ 2.81836043e-09 3.51455633e-10 3.34333664e-10] [-2.81836043e-09 -3.51455633e-10 3.34333664e-10] [-3.52826570e-10 -5.63390891e-10 -2.94100983e-11] [ 3.52826570e-10 5.63390891e-10 -2.94100983e-11] [ 5.63390891e-10 -3.52826570e-10 -2.94100983e-11] [-5.63390891e-10 3.52826570e-10 -2.94100983e-11] [ 3.52826570e-10 5.63390891e-10 2.94100983e-11] [-3.52826570e-10 -5.63390891e-10 2.94100983e-11] [-5.63390891e-10 3.52826570e-10 2.94100983e-11] [ 5.63390891e-10 -3.52826570e-10 2.94100983e-11] [ 6.03327214e-09 -4.34760634e-09 -2.24039818e-10] [-6.03327214e-09 4.34760634e-09 -2.24039818e-10] [ 4.34760634e-09 6.03327214e-09 -2.24039818e-10] [-4.34760634e-09 -6.03327214e-09 -2.24039818e-10] [-6.03327214e-09 4.34760634e-09 2.24039818e-10] [ 6.03327214e-09 -4.34760634e-09 2.24039818e-10] [-4.34760634e-09 -6.03327214e-09 2.24039818e-10] [ 4.34760634e-09 6.03327214e-09 2.24039818e-10] [ 5.93257941e-09 4.32253272e-09 4.22568717e-10] [-5.93257941e-09 -4.32253272e-09 4.22568717e-10] [-4.32253272e-09 5.93257941e-09 4.22568717e-10] [ 4.32253272e-09 -5.93257941e-09 4.22568717e-10] [-5.93257941e-09 -4.32253272e-09 -4.22568717e-10] [ 5.93257941e-09 4.32253272e-09 -4.22568717e-10] [ 4.32253272e-09 -5.93257941e-09 -4.22568717e-10] [-4.32253272e-09 5.93257941e-09 -4.22568717e-10]] stress = [ 2.01558559e-11 2.01558559e-11 -1.03719764e-10 1.06897594e-27 -1.51184799e-46 1.41890232e-30] energy per atom = -6.378840906415671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.