element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] 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', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 19:21:21 -2678.810489 0.4593 BFGS: 1 19:21:30 -2679.063232 0.4596 BFGS: 2 19:21:45 -2679.635723 0.4442 BFGS: 3 19:22:01 -2679.715473 0.4363 BFGS: 4 19:22:17 -2679.862947 0.4080 BFGS: 5 19:22:29 -2679.900875 0.3982 BFGS: 6 19:22:41 -2679.941021 0.3887 BFGS: 7 19:22:49 -2679.982104 0.3808 BFGS: 8 19:23:03 -2680.036980 0.3715 BFGS: 9 19:23:15 -2680.088447 0.3630 BFGS: 10 19:23:27 -2680.137960 0.3548 BFGS: 11 19:23:39 -2680.185887 0.3465 BFGS: 12 19:23:48 -2680.232750 0.3382 BFGS: 13 19:24:00 -2680.279147 0.3299 BFGS: 14 19:24:09 -2680.325530 0.3215 BFGS: 15 19:24:18 -2680.372162 0.3131 BFGS: 16 19:24:28 -2680.419154 0.3046 BFGS: 17 19:24:35 -2680.466528 0.2960 BFGS: 18 19:24:43 -2680.514838 0.2956 BFGS: 19 19:24:50 -2680.562266 0.2868 BFGS: 20 19:25:00 -2680.609750 0.2780 BFGS: 21 19:25:07 -2680.657313 0.2693 BFGS: 22 19:25:17 -2680.704886 0.2605 BFGS: 23 19:25:24 -2680.752380 0.2518 BFGS: 24 19:25:35 -2680.799705 0.2431 BFGS: 25 19:25:42 -2680.846767 0.2344 BFGS: 26 19:25:50 -2680.893477 0.2258 BFGS: 27 19:26:03 -2680.939745 0.2173 BFGS: 28 19:26:10 -2680.985485 0.2088 BFGS: 29 19:26:15 -2681.030613 0.2046 BFGS: 30 19:26:25 -2681.075052 0.2008 BFGS: 31 19:26:37 -2681.118727 0.1967 BFGS: 32 19:26:47 -2681.161570 0.1921 BFGS: 33 19:26:53 -2681.203518 0.1872 BFGS: 34 19:27:04 -2681.244514 0.1819 BFGS: 35 19:27:10 -2681.284514 0.1763 BFGS: 36 19:27:25 -2681.323472 0.1705 BFGS: 37 19:27:35 -2681.361342 0.1645 BFGS: 38 19:27:44 -2681.398096 0.1583 BFGS: 39 19:27:52 -2681.433714 0.1519 BFGS: 40 19:27:57 -2681.468178 0.1454 BFGS: 41 19:28:01 -2681.501480 0.1388 BFGS: 42 19:28:06 -2681.533616 0.1321 BFGS: 43 19:28:11 -2681.564589 0.1253 BFGS: 44 19:28:15 -2681.594408 0.1186 BFGS: 45 19:28:20 -2681.623087 0.1118 BFGS: 46 19:28:25 -2681.650644 0.1051 BFGS: 47 19:28:32 -2681.677098 0.0984 BFGS: 48 19:28:38 -2681.702486 0.0917 BFGS: 49 19:28:43 -2681.726839 0.0852 BFGS: 50 19:28:48 -2681.751103 0.0787 BFGS: 51 19:28:54 -2681.774474 0.0723 BFGS: 52 19:29:01 -2681.796907 0.0661 BFGS: 53 19:29:06 -2681.818447 0.0600 BFGS: 54 19:29:13 -2681.839139 0.0540 BFGS: 55 19:29:21 -2681.859026 0.0483 BFGS: 56 19:29:23 -2681.878149 0.0486 BFGS: 57 19:29:30 -2681.896643 0.0493 BFGS: 58 19:29:34 -2681.914657 0.0498 BFGS: 59 19:29:41 -2681.932009 0.0512 BFGS: 60 19:29:48 -2681.948791 0.0529 BFGS: 61 19:29:53 -2681.965064 0.0549 BFGS: 62 19:29:58 -2681.980885 0.0571 BFGS: 63 19:30:05 -2681.996305 0.0595 BFGS: 64 19:30:11 -2682.011374 0.0620 BFGS: 65 19:30:15 -2682.026134 0.0646 BFGS: 66 19:30:21 -2682.040626 0.0673 BFGS: 67 19:30:27 -2682.054876 0.0699 BFGS: 68 19:30:32 -2682.068932 0.0726 BFGS: 69 19:30:42 -2682.082812 0.0751 BFGS: 70 19:30:49 -2682.096537 0.0774 BFGS: 71 19:30:55 -2682.110128 0.0796 BFGS: 72 19:31:03 -2682.123599 0.0817 BFGS: 73 19:31:10 -2682.136967 0.0834 BFGS: 74 19:31:14 -2682.150242 0.0850 BFGS: 75 19:31:21 -2682.163436 0.0862 BFGS: 76 19:31:30 -2682.176559 0.0872 BFGS: 77 19:31:37 -2682.189620 0.0879 BFGS: 78 19:31:42 -2682.202630 0.0882 BFGS: 79 19:31:46 -2682.215596 0.0883 BFGS: 80 19:31:55 -2682.228530 0.0881 BFGS: 81 19:32:03 -2682.241440 0.0876 BFGS: 82 19:32:07 -2682.254337 0.0868 BFGS: 83 19:32:13 -2682.267229 0.0859 BFGS: 84 19:32:20 -2682.280133 0.0848 BFGS: 85 19:32:25 -2682.293065 0.0834 BFGS: 86 19:32:29 -2682.306054 0.0818 BFGS: 87 19:32:38 -2682.319122 0.0800 BFGS: 88 19:32:45 -2682.332286 0.0779 BFGS: 89 19:32:48 -2682.345565 0.0756 BFGS: 90 19:32:53 -2682.358972 0.0730 BFGS: 91 19:32:57 -2682.372517 0.0702 BFGS: 92 19:33:02 -2682.386213 0.0672 BFGS: 93 19:33:06 -2682.400065 0.0641 BFGS: 94 19:33:10 -2682.414081 0.0607 BFGS: 95 19:33:15 -2682.428271 0.0572 BFGS: 96 19:33:22 -2682.442637 0.0539 BFGS: 97 19:33:26 -2682.457185 0.0552 BFGS: 98 19:33:32 -2682.471920 0.0566 BFGS: 99 19:33:35 -2682.486846 0.0581 BFGS: 100 19:33:38 -2682.501967 0.0596 BFGS: 101 19:33:40 -2682.517285 0.0611 BFGS: 102 19:33:43 -2682.532803 0.0627 BFGS: 103 19:33:47 -2682.548523 0.0643 BFGS: 104 19:33:52 -2682.564448 0.0660 BFGS: 105 19:33:56 -2682.580577 0.0677 BFGS: 106 19:34:03 -2682.596913 0.0694 BFGS: 107 19:34:09 -2682.613455 0.0711 BFGS: 108 19:34:13 -2682.630205 0.0729 BFGS: 109 19:34:20 -2682.647161 0.0747 BFGS: 110 19:34:27 -2682.664323 0.0766 BFGS: 111 19:34:35 -2682.681689 0.0784 BFGS: 112 19:34:41 -2682.699257 0.0803 BFGS: 113 19:34:48 -2682.717026 0.0822 BFGS: 114 19:34:54 -2682.734991 0.0841 BFGS: 115 19:34:58 -2682.753150 0.0861 BFGS: 116 19:35:04 -2682.771499 0.0881 BFGS: 117 19:35:09 -2682.790034 0.0901 BFGS: 118 19:35:17 -2682.808748 0.0921 BFGS: 119 19:35:25 -2682.827637 0.0942 BFGS: 120 19:35:31 -2682.846695 0.0963 BFGS: 121 19:35:36 -2682.865913 0.0984 BFGS: 122 19:35:43 -2682.885285 0.1005 BFGS: 123 19:35:47 -2682.904803 0.1027 BFGS: 124 19:35:51 -2682.924458 0.1049 BFGS: 125 19:35:54 -2682.944241 0.1072 BFGS: 126 19:35:58 -2682.964141 0.1095 BFGS: 127 19:36:03 -2682.984149 0.1118 BFGS: 128 19:36:06 -2683.004252 0.1142 BFGS: 129 19:36:11 -2683.024438 0.1166 BFGS: 130 19:36:16 -2683.044696 0.1191 BFGS: 131 19:36:19 -2683.065012 0.1216 BFGS: 132 19:36:24 -2683.085371 0.1242 BFGS: 133 19:36:30 -2683.105761 0.1269 BFGS: 134 19:36:36 -2683.126166 0.1296 BFGS: 135 19:36:41 -2683.146570 0.1324 BFGS: 136 19:36:44 -2683.166960 0.1353 BFGS: 137 19:36:51 -2683.187326 0.1383 BFGS: 138 19:36:55 -2683.207645 0.1413 BFGS: 139 19:37:01 -2683.227903 0.1444 BFGS: 140 19:37:07 -2683.248086 0.1475 BFGS: 141 19:37:13 -2683.268184 0.1508 BFGS: 142 19:37:19 -2683.288188 0.1546 BFGS: 143 19:37:26 -2683.308091 0.1584 BFGS: 144 19:37:35 -2683.327886 0.1621 BFGS: 145 19:37:39 -2683.347570 0.1657 BFGS: 146 19:37:43 -2683.367140 0.1693 BFGS: 147 19:37:46 -2683.386597 0.1728 BFGS: 148 19:37:51 -2683.405940 0.1762 BFGS: 149 19:37:58 -2683.425175 0.1796 BFGS: 150 19:38:04 -2683.444307 0.1830 BFGS: 151 19:38:12 -2683.463341 0.1862 BFGS: 152 19:38:18 -2683.482286 0.1895 BFGS: 153 19:38:21 -2683.501150 0.1926 BFGS: 154 19:38:25 -2683.519941 0.1958 BFGS: 155 19:38:29 -2683.538670 0.1988 BFGS: 156 19:38:34 -2683.557344 0.2018 BFGS: 157 19:38:40 -2683.575973 0.2048 BFGS: 158 19:38:44 -2683.594562 0.2077 BFGS: 159 19:38:50 -2683.613120 0.2106 BFGS: 160 19:38:56 -2683.631650 0.2134 BFGS: 161 19:38:59 -2683.650160 0.2162 BFGS: 162 19:39:05 -2683.668650 0.2189 BFGS: 163 19:39:10 -2683.687126 0.2215 BFGS: 164 19:39:14 -2683.705587 0.2241 BFGS: 165 19:39:17 -2683.724035 0.2267 BFGS: 166 19:39:21 -2683.742469 0.2291 BFGS: 167 19:39:27 -2683.760890 0.2315 BFGS: 168 19:39:32 -2683.779294 0.2339 BFGS: 169 19:39:36 -2683.797682 0.2361 BFGS: 170 19:39:39 -2683.816051 0.2383 BFGS: 171 19:39:46 -2683.834395 0.2404 BFGS: 172 19:39:51 -2683.852714 0.2424 BFGS: 173 19:39:57 -2683.871004 0.2442 BFGS: 174 19:40:01 -2683.889260 0.2460 BFGS: 175 19:40:06 -2683.907479 0.2477 BFGS: 176 19:40:12 -2683.925657 0.2492 BFGS: 177 19:40:17 -2683.943790 0.2505 BFGS: 178 19:40:23 -2683.961873 0.2517 BFGS: 179 19:40:27 -2683.979902 0.2528 BFGS: 180 19:40:33 -2683.997875 0.2536 BFGS: 181 19:40:38 -2684.015786 0.2543 BFGS: 182 19:40:46 -2684.033631 0.2547 BFGS: 183 19:40:51 -2684.051410 0.2548 BFGS: 184 19:40:55 -2684.069119 0.2547 BFGS: 185 19:41:01 -2684.086753 0.2543 BFGS: 186 19:41:07 -2684.104313 0.2535 BFGS: 187 19:41:10 -2684.121799 0.2523 BFGS: 188 19:41:13 -2684.139337 0.2507 BFGS: 189 19:41:17 -2684.156222 0.2500 BFGS: 190 19:41:21 -2684.174153 0.2496 BFGS: 191 19:41:25 -2684.198089 0.2200 BFGS: 192 19:41:27 -2684.220060 0.2173 BFGS: 193 19:41:29 -2684.240586 0.2204 BFGS: 194 19:41:33 -2684.259881 0.2242 BFGS: 195 19:41:36 -2684.278188 0.2267 BFGS: 196 19:41:40 -2684.295759 0.2272 BFGS: 197 19:41:45 -2684.312844 0.2251 BFGS: 198 19:41:49 -2684.329682 0.2203 BFGS: 199 19:41:54 -2684.346488 0.2124 BFGS: 200 19:42:00 -2684.363623 0.2012 BFGS: 201 19:42:04 -2684.380699 0.1892 BFGS: 202 19:42:08 -2684.398110 0.1808 BFGS: 203 19:42:11 -2684.416007 0.1807 BFGS: 204 19:42:13 -2684.434583 0.1792 BFGS: 205 19:42:18 -2684.454083 0.1756 BFGS: 206 19:42:22 -2684.474894 0.1688 BFGS: 207 19:42:27 -2684.497834 0.1562 BFGS: 208 19:42:31 -2684.516272 0.1355 BFGS: 209 19:42:36 -2684.514865 0.1229 BFGS: 210 19:42:40 -2684.505371 0.1144 BFGS: 211 19:42:44 -2684.494174 0.1091 BFGS: 212 19:42:48 -2684.482329 0.1049 BFGS: 213 19:42:52 -2684.470323 0.1008 BFGS: 214 19:42:55 -2684.458436 0.0965 BFGS: 215 19:42:59 -2684.446778 0.0919 BFGS: 216 19:43:01 -2684.435122 0.1024 BFGS: 217 19:43:05 -2684.434281 0.1189 BFGS: 218 19:43:09 -2684.444352 0.1312 BFGS: 219 19:43:12 -2684.458066 0.1422 BFGS: 220 19:43:16 -2684.465322 0.1475 BFGS: 221 19:43:20 -2684.472411 0.1544 BFGS: 222 19:43:23 -2684.472248 0.1545 BFGS: 223 19:43:27 -2684.471692 0.1544 BFGS: 224 19:43:31 -2684.471404 0.1544 BFGS: 225 19:43:34 -2684.470429 0.1548 BFGS: 226 19:43:38 -2684.469262 0.1562 BFGS: 227 19:43:40 -2684.467708 0.1598 BFGS: 228 19:43:43 -2684.466959 0.1642 BFGS: 229 19:43:45 -2684.467236 0.1666 BFGS: 230 19:43:50 -2684.467665 0.1671 BFGS: 231 19:43:52 -2684.468112 0.1671 BFGS: 232 19:43:55 -2684.468678 0.1672 BFGS: 233 19:43:58 -2684.469630 0.1672 BFGS: 234 19:44:03 -2684.471156 0.1672 BFGS: 235 19:44:07 -2684.473608 0.1670 BFGS: 236 19:44:15 -2684.477495 0.1662 BFGS: 237 19:44:21 -2684.483514 0.1639 BFGS: 238 19:44:27 -2684.492327 0.1576 BFGS: 239 19:44:34 -2684.503023 0.1415 BFGS: 240 19:44:39 -2684.510151 0.1064 BFGS: 241 19:44:45 -2684.506037 0.0760 BFGS: 242 19:44:53 -2684.498619 0.0574 BFGS: 243 19:44:58 -2684.489628 0.0435 BFGS: 244 19:45:02 -2684.479336 0.0356 BFGS: 245 19:45:06 -2684.467823 0.0291 BFGS: 246 19:45:08 -2684.455172 0.0248 BFGS: 247 19:45:12 -2684.449769 0.0286 BFGS: 248 19:45:17 -2684.446953 0.0304 BFGS: 249 19:45:21 -2684.443798 0.0327 BFGS: 250 19:45:25 -2684.443631 0.0330 BFGS: 251 19:45:29 -2684.442119 0.0365 BFGS: 252 19:45:33 -2684.441222 0.0388 BFGS: 253 19:45:36 -2684.439619 0.0429 BFGS: 254 19:45:39 -2684.438184 0.0458 BFGS: 255 19:45:42 -2684.437743 0.0439 BFGS: 256 19:45:44 -2684.441016 0.0417 BFGS: 257 19:45:47 -2684.392463 0.1412 BFGS: 258 19:45:51 -2684.453825 0.0250 BFGS: 259 19:45:54 -2684.452160 0.0257 BFGS: 260 19:45:57 -2684.450932 0.0241 BFGS: 261 19:46:01 -2684.447857 0.0202 BFGS: 262 19:46:04 -2684.447949 0.0191 BFGS: 263 19:46:07 -2684.448628 0.0213 BFGS: 264 19:46:11 -2684.448816 0.0262 BFGS: 265 19:46:14 -2684.447189 0.0300 BFGS: 266 19:46:18 -2684.442147 0.0253 BFGS: 267 19:46:22 -2684.435389 0.0118 BFGS: 268 19:46:26 -2684.432299 0.0021 BFGS: 269 19:46:30 -2684.432152 0.0002 BFGS: 270 19:46:35 -2684.432293 0.0000 BFGS: 271 19:46:40 -2684.432312 0.0000 BFGS: 272 19:46:47 -2684.432313 0.0000 BFGS: 273 19:46:51 -2684.432313 0.0000 BFGS: 274 19:46:54 -2684.432313 0.0000 BFGS: 275 19:46:57 -2684.432313 0.0000 BFGS: 276 19:47:04 -2684.432314 0.0000 Minimization converged after 276 steps. Maximum force component: 4.4538835972678496e-09 eV/Angstrom Maximum stress component: 1.0401131524888714e-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', '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', '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', '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', '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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.95392898 0.95392898 0.95392898] [0.04607102 0.54607102 0.45392898] [0.54607102 0.45392898 0.04607102] ... [0.30733408 0.30733408 0.49544188] [0.30733408 0.99544188 0.80733408] [0.99544188 0.30733408 0.80733408]] cellpar = Cell([[19.54575758581795, -8.012839561178387e-32, -1.3688404622810137e-31], [1.0614269332139128e-31, 19.54575758581795, -7.66992827127799e-18], [3.5580371256561924e-32, -7.66992827127811e-18, 19.54575758581795]]) forces = [[ 2.33884576e-09 2.33884576e-09 2.33884576e-09] [-2.33884576e-09 -2.33884576e-09 2.33884576e-09] [-2.33884576e-09 2.33884576e-09 -2.33884576e-09] ... [-4.45388360e-09 -4.45388360e-09 -3.32121000e-09] [-4.45388360e-09 -3.32121000e-09 -4.45388360e-09] [-3.32121000e-09 -4.45388360e-09 -4.45388360e-09]] stress = [ 1.04011315e-10 1.04011315e-10 1.04011315e-10 -1.55928468e-26 -1.40962669e-30 6.25885130e-47] energy per atom = -6.483477862238146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0