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