element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] 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 = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 19:01:49 -315.591019 0.9878 BFGS: 1 19:01:49 -315.850495 0.7816 BFGS: 2 19:01:49 -316.313388 0.3314 BFGS: 3 19:01:49 -316.346600 0.2805 BFGS: 4 19:01:50 -316.359591 0.2881 BFGS: 5 19:01:50 -316.368039 0.2934 BFGS: 6 19:01:50 -316.398916 0.3019 BFGS: 7 19:01:50 -316.432467 0.3686 BFGS: 8 19:01:50 -316.466926 0.3925 BFGS: 9 19:01:50 -316.501412 0.3784 BFGS: 10 19:01:50 -316.534633 0.3403 BFGS: 11 19:01:50 -316.565664 0.2878 BFGS: 12 19:01:50 -316.596337 0.2284 BFGS: 13 19:01:50 -316.623214 0.1938 BFGS: 14 19:01:51 -316.647610 0.1863 BFGS: 15 19:01:52 -316.670344 0.2025 BFGS: 16 19:01:52 -316.691936 0.2122 BFGS: 17 19:01:52 -316.712876 0.2148 BFGS: 18 19:01:52 -316.733601 0.2097 BFGS: 19 19:01:52 -316.754507 0.1956 BFGS: 20 19:01:52 -316.775960 0.1709 BFGS: 21 19:01:53 -316.798364 0.1315 BFGS: 22 19:01:53 -316.822482 0.1209 BFGS: 23 19:01:53 -316.837546 0.1066 BFGS: 24 19:01:53 -316.850232 0.1171 BFGS: 25 19:01:54 -316.876150 0.1656 BFGS: 26 19:01:54 -316.874074 0.1463 BFGS: 27 19:01:55 -316.891196 0.1338 BFGS: 28 19:01:56 -316.910790 0.0904 BFGS: 29 19:01:56 -316.926313 0.0647 BFGS: 30 19:01:57 -316.938033 0.0463 BFGS: 31 19:01:58 -316.940871 0.0383 BFGS: 32 19:01:58 -316.939251 0.0290 BFGS: 33 19:01:58 -316.939005 0.0274 BFGS: 34 19:01:59 -316.938834 0.0400 BFGS: 35 19:01:59 -316.940128 0.0415 BFGS: 36 19:02:00 -316.911403 0.1361 BFGS: 37 19:02:01 -316.940498 0.0428 BFGS: 38 19:02:04 -316.941501 0.0414 BFGS: 39 19:02:05 -316.944997 0.0535 BFGS: 40 19:02:08 -316.945781 0.0812 BFGS: 41 19:02:08 -316.946057 0.1555 BFGS: 42 19:02:09 -316.943456 0.1842 BFGS: 43 19:02:10 -316.941411 0.1544 BFGS: 44 19:02:10 -316.935438 0.1186 BFGS: 45 19:02:11 -316.940136 0.1091 BFGS: 46 19:02:12 -316.942789 0.1135 BFGS: 47 19:02:13 -316.944599 0.1073 BFGS: 48 19:02:14 -316.945979 0.0986 BFGS: 49 19:02:15 -316.946919 0.0940 BFGS: 50 19:02:15 -316.947570 0.0990 BFGS: 51 19:02:15 -316.947462 0.1044 BFGS: 52 19:02:15 -316.953975 0.1165 BFGS: 53 19:02:16 -316.955304 0.1235 BFGS: 54 19:02:16 -316.955734 0.1297 BFGS: 55 19:02:17 -316.956318 0.1367 BFGS: 56 19:02:18 -316.957017 0.1448 BFGS: 57 19:02:19 -316.957735 0.1539 BFGS: 58 19:02:19 -316.958666 0.1645 BFGS: 59 19:02:20 -316.959917 0.1756 BFGS: 60 19:02:20 -316.961656 0.1864 BFGS: 61 19:02:21 -316.964690 0.3142 BFGS: 62 19:02:22 -316.968015 0.3175 BFGS: 63 19:02:24 -316.972447 0.3189 BFGS: 64 19:02:24 -316.977384 0.3232 BFGS: 65 19:02:25 -316.982484 0.3332 BFGS: 66 19:02:25 -316.987696 0.3430 BFGS: 67 19:02:26 -316.995274 0.3492 BFGS: 68 19:02:27 -317.012778 0.3506 BFGS: 69 19:02:28 -317.036361 0.3434 BFGS: 70 19:02:28 -317.048988 0.3468 BFGS: 71 19:02:28 -317.058185 0.3536 BFGS: 72 19:02:29 -317.066599 0.3620 BFGS: 73 19:02:30 -317.074537 0.3699 BFGS: 74 19:02:31 -317.081845 0.3788 BFGS: 75 19:02:32 -317.088325 0.3899 BFGS: 76 19:02:33 -317.093636 0.4042 BFGS: 77 19:02:34 -317.099114 0.4209 BFGS: 78 19:02:35 -317.105154 0.4393 BFGS: 79 19:02:35 -317.112979 0.4617 BFGS: 80 19:02:36 -317.278643 5.9146 BFGS: 81 19:02:37 -317.326731 2.5379 BFGS: 82 19:02:38 -317.349779 2.5507 BFGS: 83 19:02:38 -317.375729 2.4603 BFGS: 84 19:02:40 -317.400781 2.2639 BFGS: 85 19:02:41 -317.423029 1.9732 BFGS: 86 19:02:42 -317.441891 1.6225 BFGS: 87 19:02:43 -317.457842 1.2584 BFGS: 88 19:02:44 -317.471698 0.9275 BFGS: 89 19:02:45 -317.484438 0.6578 BFGS: 90 19:02:47 -317.497088 0.5483 BFGS: 91 19:02:47 -317.510502 0.5311 BFGS: 92 19:02:48 -317.525193 0.5087 BFGS: 93 19:02:49 -317.541288 0.4809 BFGS: 94 19:02:50 -317.558571 0.4474 BFGS: 95 19:02:52 -317.576651 0.4083 BFGS: 96 19:02:52 -317.595294 0.3633 BFGS: 97 19:02:53 -317.618289 0.3114 BFGS: 98 19:02:53 -317.634330 0.3068 BFGS: 99 19:02:54 -317.649579 0.2792 BFGS: 100 19:02:55 -317.664212 0.3016 BFGS: 101 19:02:55 -317.667605 0.2483 BFGS: 102 19:02:56 -317.667148 0.2625 BFGS: 103 19:02:57 -317.665956 0.2702 BFGS: 104 19:02:58 -317.665005 0.2739 BFGS: 105 19:02:59 -317.664746 0.2732 BFGS: 106 19:03:00 -317.665207 0.2710 BFGS: 107 19:03:02 -317.666083 0.2686 BFGS: 108 19:03:02 -317.666891 0.2681 BFGS: 109 19:03:04 -317.668454 0.2676 BFGS: 110 19:03:04 -317.668476 0.2691 BFGS: 111 19:03:05 -317.668552 0.2707 BFGS: 112 19:03:06 -317.668732 0.2750 BFGS: 113 19:03:07 -317.668905 0.2785 BFGS: 114 19:03:07 -317.669367 0.2847 BFGS: 115 19:03:08 -317.670343 0.2911 BFGS: 116 19:03:09 -317.672088 0.2935 BFGS: 117 19:03:10 -317.674335 0.2903 BFGS: 118 19:03:11 -317.677040 0.2829 BFGS: 119 19:03:11 -317.680055 0.2717 BFGS: 120 19:03:12 -317.683178 0.2624 BFGS: 121 19:03:13 -317.686156 0.2566 BFGS: 122 19:03:14 -317.688678 0.2393 BFGS: 123 19:03:14 -317.690354 0.2076 BFGS: 124 19:03:15 -317.691129 0.1927 BFGS: 125 19:03:16 -317.691359 0.1732 BFGS: 126 19:03:16 -317.690226 0.1509 BFGS: 127 19:03:17 -317.688878 0.1410 BFGS: 128 19:03:18 -317.688426 0.1409 BFGS: 129 19:03:18 -317.687951 0.1437 BFGS: 130 19:03:19 -317.687980 0.1453 BFGS: 131 19:03:20 -317.688101 0.1462 BFGS: 132 19:03:20 -317.688179 0.1463 BFGS: 133 19:03:21 -317.688241 0.1460 BFGS: 134 19:03:22 -317.688255 0.1458 BFGS: 135 19:03:23 -317.688258 0.1455 BFGS: 136 19:03:24 -317.688252 0.1455 BFGS: 137 19:03:26 -317.688240 0.1456 BFGS: 138 19:03:27 -317.688238 0.1456 BFGS: 139 19:03:28 -317.688232 0.1457 BFGS: 140 19:03:29 -317.688230 0.1457 BFGS: 141 19:03:30 -317.688222 0.1459 BFGS: 142 19:03:30 -317.688212 0.1461 BFGS: 143 19:03:32 -317.688196 0.1464 BFGS: 144 19:03:33 -317.688171 0.1470 BFGS: 145 19:03:34 -317.688133 0.1478 BFGS: 146 19:03:35 -317.688080 0.1492 BFGS: 147 19:03:36 -317.688014 0.1513 BFGS: 148 19:03:36 -317.687959 0.1544 BFGS: 149 19:03:37 -317.688004 0.1586 BFGS: 150 19:03:37 -317.688418 0.1633 BFGS: 151 19:03:38 -317.689890 0.2083 BFGS: 152 19:03:39 -317.692513 0.2701 BFGS: 153 19:03:40 -317.696415 0.3006 BFGS: 154 19:03:40 -317.701437 0.3001 BFGS: 155 19:03:41 -317.707600 0.2660 BFGS: 156 19:03:42 -317.712132 0.2221 BFGS: 157 19:03:43 -317.715142 0.1279 BFGS: 158 19:03:44 -317.715701 0.0567 BFGS: 159 19:03:44 -317.716268 0.0240 BFGS: 160 19:03:45 -317.716940 0.0057 BFGS: 161 19:03:45 -317.717100 0.0043 BFGS: 162 19:03:46 -317.717166 0.0020 BFGS: 163 19:03:47 -317.717164 0.0005 BFGS: 164 19:03:48 -317.717159 0.0000 BFGS: 165 19:03:48 -317.717159 0.0000 BFGS: 166 19:03:50 -317.717159 0.0000 BFGS: 167 19:03:51 -317.717159 0.0000 BFGS: 168 19:03:51 -317.717159 0.0000 BFGS: 169 19:03:52 -317.717159 0.0000 BFGS: 170 19:03:53 -317.717159 0.0000 BFGS: 171 19:03:53 -317.717159 0.0000 Minimization converged after 171 steps. Maximum force component: 2.2795779311444567e-09 eV/Angstrom Maximum stress component: 1.7370560292309535e-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', '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 = [[8.33058498e-01 3.33058498e-01 3.87679131e-32] [1.66941502e-01 6.66941502e-01 2.28046548e-32] [3.33058498e-01 1.66941502e-01 0.00000000e+00] [6.66941502e-01 8.33058498e-01 3.04062063e-33] [8.33058498e-01 6.66941502e-01 5.00000000e-01] [1.66941502e-01 3.33058498e-01 5.00000000e-01] [3.33058498e-01 8.33058498e-01 5.00000000e-01] [6.66941502e-01 1.66941502e-01 5.00000000e-01] [8.44406192e-01 8.44406192e-01 2.50000000e-01] [1.55593808e-01 1.55593808e-01 2.50000000e-01] [8.44406192e-01 1.55593808e-01 7.50000000e-01] [1.55593808e-01 8.44406192e-01 7.50000000e-01] [3.44406192e-01 3.44406192e-01 7.50000000e-01] [6.55593808e-01 6.55593808e-01 7.50000000e-01] [3.44406192e-01 6.55593808e-01 2.50000000e-01] [6.55593808e-01 3.44406192e-01 2.50000000e-01] [1.73273318e-01 5.97710801e-02 5.49754930e-01] [8.26726682e-01 9.40228920e-01 5.49754930e-01] [5.97710801e-02 8.26726682e-01 4.50245070e-01] [9.40228920e-01 1.73273318e-01 4.50245070e-01] [1.73273318e-01 9.40228920e-01 4.97549302e-02] [8.26726682e-01 5.97710801e-02 4.97549302e-02] [5.97710801e-02 1.73273318e-01 9.50245070e-01] [9.40228920e-01 8.26726682e-01 9.50245070e-01] [6.73273318e-01 5.59771080e-01 4.97549302e-02] [3.26726682e-01 4.40228920e-01 4.97549302e-02] [5.59771080e-01 3.26726682e-01 9.50245070e-01] [4.40228920e-01 6.73273318e-01 9.50245070e-01] [6.73273318e-01 4.40228920e-01 5.49754930e-01] [3.26726682e-01 5.59771080e-01 5.49754930e-01] [5.59771080e-01 6.73273318e-01 4.50245070e-01] [4.40228920e-01 3.26726682e-01 4.50245070e-01] [6.08947069e-01 3.17999272e-01 4.35940323e-01] [3.91052931e-01 6.82000728e-01 4.35940323e-01] [3.17999272e-01 3.91052931e-01 5.64059677e-01] [6.82000728e-01 6.08947069e-01 5.64059677e-01] [6.08947069e-01 6.82000728e-01 9.35940323e-01] [3.91052931e-01 3.17999272e-01 9.35940323e-01] [3.17999272e-01 6.08947069e-01 6.40596768e-02] [6.82000728e-01 3.91052931e-01 6.40596768e-02] [1.08947069e-01 8.17999272e-01 9.35940323e-01] [8.91052931e-01 1.82000728e-01 9.35940323e-01] [8.17999272e-01 8.91052931e-01 6.40596768e-02] [1.82000728e-01 1.08947069e-01 6.40596768e-02] [1.08947069e-01 1.82000728e-01 4.35940323e-01] [8.91052931e-01 8.17999272e-01 4.35940323e-01] [8.17999272e-01 1.08947069e-01 5.64059677e-01] [1.82000728e-01 8.91052931e-01 5.64059677e-01]] cellpar = Cell([[9.400761256310034, 4.2865015083314865e-36, 7.979779615789502e-38], [2.488112797001882e-36, 9.400761256310055, -1.3928762817953035e-16], [-1.0239157627280356e-35, -1.7538336399112258e-15, 8.10752351373415]]) forces = [[-1.65533042e-11 -1.65533042e-11 2.35670669e-28] [ 1.65533042e-11 1.65533042e-11 -2.42066377e-28] [-1.65533042e-11 1.65533042e-11 -2.44464768e-28] [ 1.65533042e-11 -1.65533042e-11 2.44464768e-28] [-1.65533042e-11 1.65533042e-11 -2.45264231e-28] [ 1.65533042e-11 -1.65533042e-11 2.43665304e-28] [-1.65533042e-11 -1.65533042e-11 2.48462085e-28] [ 1.65533042e-11 1.65533042e-11 -2.44464768e-28] [-1.62557010e-10 -1.62557010e-10 2.40844761e-27] [ 1.62557010e-10 1.62557010e-10 -2.40694861e-27] [-1.62557010e-10 1.62557010e-10 -2.41014647e-27] [ 1.62557010e-10 -1.62557010e-10 2.40854754e-27] [-1.62557010e-10 -1.62557010e-10 2.40854754e-27] [ 1.62557010e-10 1.62557010e-10 -2.40255156e-27] [-1.62557010e-10 1.62557010e-10 -2.40854754e-27] [ 1.62557010e-10 -1.62557010e-10 2.41054620e-27] [ 3.98023409e-10 -4.86072458e-10 1.23571123e-10] [-3.98023409e-10 4.86072458e-10 1.23571123e-10] [-4.86072458e-10 -3.98023409e-10 -1.23571123e-10] [ 4.86072458e-10 3.98023409e-10 -1.23571123e-10] [ 3.98023409e-10 4.86072458e-10 1.23571123e-10] [-3.98023409e-10 -4.86072458e-10 1.23571123e-10] [-4.86072458e-10 3.98023409e-10 -1.23571123e-10] [ 4.86072458e-10 -3.98023409e-10 -1.23571123e-10] [ 3.98023409e-10 -4.86072458e-10 1.23571123e-10] [-3.98023409e-10 4.86072458e-10 1.23571123e-10] [-4.86072458e-10 -3.98023409e-10 -1.23571123e-10] [ 4.86072458e-10 3.98023409e-10 -1.23571123e-10] [ 3.98023409e-10 4.86072458e-10 1.23571123e-10] [-3.98023409e-10 -4.86072458e-10 1.23571123e-10] [-4.86072458e-10 3.98023409e-10 -1.23571123e-10] [ 4.86072458e-10 -3.98023409e-10 -1.23571123e-10] [-2.27957793e-09 2.12197481e-09 -7.85438162e-10] [ 2.27957793e-09 -2.12197481e-09 -7.85438162e-10] [ 2.12197481e-09 2.27957793e-09 7.85438162e-10] [-2.12197481e-09 -2.27957793e-09 7.85438162e-10] [-2.27957793e-09 -2.12197481e-09 -7.85438162e-10] [ 2.27957793e-09 2.12197481e-09 -7.85438162e-10] [ 2.12197481e-09 -2.27957793e-09 7.85438162e-10] [-2.12197481e-09 2.27957793e-09 7.85438162e-10] [-2.27957793e-09 2.12197481e-09 -7.85438162e-10] [ 2.27957793e-09 -2.12197481e-09 -7.85438162e-10] [ 2.12197481e-09 2.27957793e-09 7.85438162e-10] [-2.12197481e-09 -2.27957793e-09 7.85438162e-10] [-2.27957793e-09 -2.12197481e-09 -7.85438162e-10] [ 2.27957793e-09 2.12197481e-09 -7.85438162e-10] [ 2.12197481e-09 -2.27957793e-09 7.85438162e-10] [-2.12197481e-09 2.27957793e-09 7.85438162e-10]] stress = [-1.73705603e-11 -1.73705603e-11 2.59224241e-12 -3.58895626e-27 -8.28016861e-32 2.09149351e-47] energy per atom = -6.523094372663931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0