element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 20:56:10 -4143.847666 3.2504 BFGS: 1 20:56:10 -4154.006082 1.6038 BFGS: 2 20:56:10 -4158.309441 0.8058 BFGS: 3 20:56:10 -4158.706557 0.3985 BFGS: 4 20:56:10 -4158.946343 0.3112 BFGS: 5 20:56:10 -4159.049120 0.2191 BFGS: 6 20:56:10 -4159.126016 0.1292 BFGS: 7 20:56:10 -4159.153146 0.1181 BFGS: 8 20:56:10 -4159.178707 0.1052 BFGS: 9 20:56:11 -4159.194637 0.0972 BFGS: 10 20:56:11 -4159.210410 0.1013 BFGS: 11 20:56:11 -4159.224945 0.1032 BFGS: 12 20:56:11 -4159.238374 0.1041 BFGS: 13 20:56:11 -4159.249900 0.1050 BFGS: 14 20:56:11 -4159.255151 0.1067 BFGS: 15 20:56:11 -4159.267652 0.1087 BFGS: 16 20:56:11 -4159.277867 0.1099 BFGS: 17 20:56:11 -4159.286482 0.1094 BFGS: 18 20:56:11 -4159.291001 0.1069 BFGS: 19 20:56:11 -4159.295188 0.1029 BFGS: 20 20:56:12 -4159.299025 0.0980 BFGS: 21 20:56:12 -4159.303541 0.0927 BFGS: 22 20:56:12 -4159.307468 0.0866 BFGS: 23 20:56:12 -4159.316550 0.0801 BFGS: 24 20:56:12 -4159.324512 0.0736 BFGS: 25 20:56:12 -4159.343219 0.0684 BFGS: 26 20:56:12 -4159.354289 0.0646 BFGS: 27 20:56:12 -4159.367879 0.0667 BFGS: 28 20:56:12 -4159.377567 0.0667 BFGS: 29 20:56:12 -4159.389274 0.0592 BFGS: 30 20:56:12 -4159.396340 0.0617 BFGS: 31 20:56:13 -4159.402924 0.0519 BFGS: 32 20:56:13 -4159.407120 0.0533 BFGS: 33 20:56:13 -4159.410577 0.0548 BFGS: 34 20:56:13 -4159.416247 0.0554 BFGS: 35 20:56:13 -4159.413390 0.0543 BFGS: 36 20:56:13 -4159.416310 0.0517 BFGS: 37 20:56:13 -4159.418781 0.0484 BFGS: 38 20:56:13 -4159.420279 0.0462 BFGS: 39 20:56:13 -4159.420994 0.0457 BFGS: 40 20:56:14 -4159.418427 0.0461 BFGS: 41 20:56:14 -4159.418842 0.0469 BFGS: 42 20:56:14 -4159.419235 0.0481 BFGS: 43 20:56:14 -4159.419831 0.0492 BFGS: 44 20:56:14 -4159.424172 0.0502 BFGS: 45 20:56:14 -4159.425212 0.0509 BFGS: 46 20:56:14 -4159.429128 0.0512 BFGS: 47 20:56:14 -4159.430425 0.0508 BFGS: 48 20:56:14 -4159.431611 0.0497 BFGS: 49 20:56:14 -4159.432493 0.0477 BFGS: 50 20:56:15 -4159.433355 0.0455 BFGS: 51 20:56:15 -4159.433844 0.0436 BFGS: 52 20:56:15 -4159.434223 0.0420 BFGS: 53 20:56:15 -4159.434612 0.0404 BFGS: 54 20:56:15 -4159.435161 0.0383 BFGS: 55 20:56:15 -4159.439482 0.0357 BFGS: 56 20:56:15 -4159.441095 0.0334 BFGS: 57 20:56:15 -4159.442792 0.0327 BFGS: 58 20:56:15 -4159.444578 0.0331 BFGS: 59 20:56:15 -4159.452750 0.0332 BFGS: 60 20:56:16 -4159.454636 0.0345 BFGS: 61 20:56:16 -4159.459008 0.0351 BFGS: 62 20:56:16 -4159.464021 0.0352 BFGS: 63 20:56:16 -4159.465786 0.0349 BFGS: 64 20:56:16 -4159.467499 0.0345 BFGS: 65 20:56:16 -4159.468973 0.0338 BFGS: 66 20:56:16 -4159.473380 0.0335 BFGS: 67 20:56:16 -4159.477492 0.0338 BFGS: 68 20:56:16 -4159.475729 0.0340 BFGS: 69 20:56:17 -4159.479887 0.0341 BFGS: 70 20:56:17 -4159.481235 0.0341 BFGS: 71 20:56:17 -4159.482781 0.0341 BFGS: 72 20:56:17 -4159.481231 0.0340 BFGS: 73 20:56:17 -4159.485660 0.0338 BFGS: 74 20:56:17 -4159.487070 0.0336 BFGS: 75 20:56:17 -4159.488735 0.0333 BFGS: 76 20:56:17 -4159.492780 0.0330 BFGS: 77 20:56:17 -4159.496033 0.0348 BFGS: 78 20:56:17 -4159.500219 0.0367 BFGS: 79 20:56:18 -4159.504507 0.0384 BFGS: 80 20:56:18 -4159.505953 0.0400 BFGS: 81 20:56:18 -4159.507579 0.0414 BFGS: 82 20:56:18 -4159.509125 0.0427 BFGS: 83 20:56:18 -4159.509467 0.0439 BFGS: 84 20:56:18 -4159.511089 0.0450 BFGS: 85 20:56:18 -4159.512855 0.0459 BFGS: 86 20:56:18 -4159.514403 0.0468 BFGS: 87 20:56:18 -4159.515939 0.0476 BFGS: 88 20:56:18 -4159.520036 0.0483 BFGS: 89 20:56:19 -4159.521696 0.0488 BFGS: 90 20:56:19 -4159.526429 0.0494 BFGS: 91 20:56:19 -4159.527819 0.0498 BFGS: 92 20:56:19 -4159.535533 0.0502 BFGS: 93 20:56:19 -4159.540237 0.0505 BFGS: 94 20:56:19 -4159.541784 0.0508 BFGS: 95 20:56:19 -4159.543409 0.0510 BFGS: 96 20:56:19 -4159.545047 0.0511 BFGS: 97 20:56:19 -4159.546818 0.0513 BFGS: 98 20:56:19 -4159.548275 0.0513 BFGS: 99 20:56:19 -4159.552361 0.0514 BFGS: 100 20:56:20 -4159.557272 0.0514 BFGS: 101 20:56:20 -4159.559027 0.0513 BFGS: 102 20:56:20 -4159.560456 0.0512 BFGS: 103 20:56:20 -4159.562060 0.0511 BFGS: 104 20:56:20 -4159.563832 0.0511 BFGS: 105 20:56:20 -4159.565517 0.0508 BFGS: 106 20:56:20 -4159.567482 0.0507 BFGS: 107 20:56:20 -4159.569167 0.0505 BFGS: 108 20:56:20 -4159.576378 0.0503 BFGS: 109 20:56:20 -4159.577993 0.0499 BFGS: 110 20:56:21 -4159.579599 0.0497 BFGS: 111 20:56:21 -4159.581314 0.0495 BFGS: 112 20:56:21 -4159.582867 0.0492 BFGS: 113 20:56:21 -4159.584555 0.0489 BFGS: 114 20:56:21 -4159.586819 0.0486 BFGS: 115 20:56:21 -4159.588523 0.0483 BFGS: 116 20:56:21 -4159.592857 0.0480 BFGS: 117 20:56:21 -4159.594486 0.0482 BFGS: 118 20:56:21 -4159.599285 0.0485 BFGS: 119 20:56:21 -4159.601039 0.0487 BFGS: 120 20:56:22 -4159.600015 0.0489 BFGS: 121 20:56:22 -4159.604854 0.0492 BFGS: 122 20:56:22 -4159.612172 0.0495 BFGS: 123 20:56:22 -4159.613744 0.0497 BFGS: 124 20:56:22 -4159.612950 0.0499 BFGS: 125 20:56:22 -4159.614472 0.0501 BFGS: 126 20:56:22 -4159.618527 0.0503 BFGS: 127 20:56:22 -4159.622872 0.0506 BFGS: 128 20:56:22 -4159.624473 0.0507 BFGS: 129 20:56:22 -4159.631846 0.0510 BFGS: 130 20:56:23 -4159.633264 0.0512 BFGS: 131 20:56:23 -4159.634847 0.0513 BFGS: 132 20:56:23 -4159.639599 0.0516 BFGS: 133 20:56:23 -4159.641311 0.0517 BFGS: 134 20:56:23 -4159.642747 0.0519 BFGS: 135 20:56:23 -4159.646951 0.0520 BFGS: 136 20:56:23 -4159.648796 0.0522 BFGS: 137 20:56:23 -4159.650315 0.0523 BFGS: 138 20:56:23 -4159.651966 0.0524 BFGS: 139 20:56:23 -4159.658892 0.0526 BFGS: 140 20:56:24 -4159.663352 0.0528 BFGS: 141 20:56:24 -4159.664860 0.0529 BFGS: 142 20:56:24 -4159.669096 0.0531 BFGS: 143 20:56:24 -4159.670521 0.0532 BFGS: 144 20:56:24 -4159.672096 0.0533 BFGS: 145 20:56:24 -4159.673249 0.0538 BFGS: 146 20:56:24 -4159.674882 0.0544 BFGS: 147 20:56:24 -4159.676486 0.0551 BFGS: 148 20:56:24 -4159.678334 0.0558 BFGS: 149 20:56:24 -4159.679863 0.0565 BFGS: 150 20:56:25 -4159.683858 0.0572 BFGS: 151 20:56:25 -4159.682458 0.0579 BFGS: 152 20:56:25 -4159.684161 0.0586 BFGS: 153 20:56:25 -4159.685708 0.0592 BFGS: 154 20:56:25 -4159.687543 0.0599 BFGS: 155 20:56:25 -4159.689177 0.0606 BFGS: 156 20:56:25 -4159.694021 0.0613 BFGS: 157 20:56:25 -4159.695720 0.0619 BFGS: 158 20:56:25 -4159.697275 0.0626 BFGS: 159 20:56:25 -4159.704407 0.0633 BFGS: 160 20:56:26 -4159.706130 0.0639 BFGS: 161 20:56:26 -4159.707647 0.0646 BFGS: 162 20:56:26 -4159.709443 0.0653 BFGS: 163 20:56:26 -4159.713472 0.0659 BFGS: 164 20:56:26 -4159.717996 0.0666 BFGS: 165 20:56:26 -4159.719607 0.0672 BFGS: 166 20:56:26 -4159.718024 0.0680 BFGS: 167 20:56:26 -4159.719595 0.0686 BFGS: 168 20:56:26 -4159.721233 0.0693 BFGS: 169 20:56:26 -4159.722370 0.0700 BFGS: 170 20:56:27 -4159.724130 0.0706 BFGS: 171 20:56:27 -4159.726200 0.0713 BFGS: 172 20:56:27 -4159.730555 0.0719 BFGS: 173 20:56:27 -4159.732821 0.0726 BFGS: 174 20:56:27 -4159.736969 0.0732 BFGS: 175 20:56:27 -4159.738857 0.0738 BFGS: 176 20:56:27 -4159.740364 0.0745 BFGS: 177 20:56:27 -4159.744569 0.0751 BFGS: 178 20:56:27 -4159.746171 0.0758 BFGS: 179 20:56:28 -4159.748029 0.0764 BFGS: 180 20:56:28 -4159.749611 0.0771 BFGS: 181 20:56:28 -4159.748036 0.0778 BFGS: 182 20:56:28 -4159.749806 0.0784 BFGS: 183 20:56:28 -4159.751423 0.0791 BFGS: 184 20:56:28 -4159.753230 0.0797 BFGS: 185 20:56:28 -4159.751824 0.0804 BFGS: 186 20:56:28 -4159.753296 0.0811 BFGS: 187 20:56:28 -4159.758147 0.0817 BFGS: 188 20:56:28 -4159.765448 0.0823 BFGS: 189 20:56:28 -4159.766975 0.0830 BFGS: 190 20:56:29 -4159.771815 0.0836 BFGS: 191 20:56:29 -4159.773587 0.0842 BFGS: 192 20:56:29 -4159.775018 0.0849 BFGS: 193 20:56:29 -4159.779225 0.0855 BFGS: 194 20:56:29 -4159.780768 0.0861 BFGS: 195 20:56:29 -4159.782281 0.0868 BFGS: 196 20:56:29 -4159.784072 0.0874 BFGS: 197 20:56:29 -4159.785835 0.0880 BFGS: 198 20:56:29 -4159.787532 0.0887 BFGS: 199 20:56:30 -4159.789074 0.0893 BFGS: 200 20:56:30 -4159.796433 0.0899 BFGS: 201 20:56:30 -4159.798180 0.0904 BFGS: 202 20:56:30 -4159.799899 0.0911 BFGS: 203 20:56:30 -4159.807851 0.0917 BFGS: 204 20:56:30 -4159.809663 0.0923 BFGS: 205 20:56:30 -4159.811379 0.0929 BFGS: 206 20:56:30 -4159.812985 0.0935 BFGS: 207 20:56:30 -4159.814687 0.0942 BFGS: 208 20:56:30 -4159.819399 0.0948 BFGS: 209 20:56:31 -4159.826782 0.0953 BFGS: 210 20:56:31 -4159.831817 0.0959 BFGS: 211 20:56:31 -4159.836535 0.0965 BFGS: 212 20:56:31 -4159.838147 0.0971 BFGS: 213 20:56:31 -4159.842840 0.0977 BFGS: 214 20:56:31 -4159.847084 0.0982 BFGS: 215 20:56:31 -4159.848615 0.0989 BFGS: 216 20:56:31 -4159.850379 0.0995 BFGS: 217 20:56:31 -4159.858299 0.1000 BFGS: 218 20:56:31 -4159.865633 0.1006 BFGS: 219 20:56:32 -4159.870427 0.1012 BFGS: 220 20:56:32 -4159.874634 0.1017 BFGS: 221 20:56:32 -4159.879385 0.1023 BFGS: 222 20:56:32 -4159.886645 0.1029 BFGS: 223 20:56:32 -4159.891622 0.1034 BFGS: 224 20:56:32 -4159.896535 0.1040 BFGS: 225 20:56:32 -4159.900877 0.1045 BFGS: 226 20:56:32 -4159.905550 0.1051 BFGS: 227 20:56:32 -4159.906932 0.1057 BFGS: 228 20:56:32 -4159.911179 0.1063 BFGS: 229 20:56:33 -4159.912987 0.1069 BFGS: 230 20:56:33 -4159.917786 0.1075 BFGS: 231 20:56:33 -4159.919412 0.1080 BFGS: 232 20:56:33 -4159.924326 0.1086 BFGS: 233 20:56:33 -4159.934303 0.1091 BFGS: 234 20:56:33 -4159.936050 0.1097 BFGS: 235 20:56:33 -4159.937811 0.1103 BFGS: 236 20:56:33 -4159.942285 0.1108 BFGS: 237 20:56:33 -4159.952561 0.1114 BFGS: 238 20:56:33 -4159.957516 0.1119 BFGS: 239 20:56:34 -4159.959386 0.1125 BFGS: 240 20:56:34 -4159.961086 0.1131 BFGS: 241 20:56:34 -4159.962890 0.1137 BFGS: 242 20:56:34 -4159.964736 0.1143 BFGS: 243 20:56:34 -4159.966680 0.1149 BFGS: 244 20:56:34 -4159.968562 0.1155 BFGS: 245 20:56:34 -4159.972908 0.1160 BFGS: 246 20:56:34 -4159.977988 0.1166 BFGS: 247 20:56:34 -4159.979737 0.1172 BFGS: 248 20:56:34 -4159.981445 0.1177 BFGS: 249 20:56:35 -4159.985789 0.1183 BFGS: 250 20:56:35 -4159.987508 0.1189 BFGS: 251 20:56:35 -4159.989236 0.1195 BFGS: 252 20:56:35 -4159.990976 0.1201 BFGS: 253 20:56:35 -4159.995489 0.1206 BFGS: 254 20:56:35 -4159.997390 0.1212 BFGS: 255 20:56:35 -4159.999106 0.1217 BFGS: 256 20:56:35 -4160.000912 0.1223 BFGS: 257 20:56:35 -4160.005329 0.1229 BFGS: 258 20:56:35 -4160.009740 0.1234 BFGS: 259 20:56:36 -4160.011554 0.1240 BFGS: 260 20:56:36 -4160.013598 0.1245 BFGS: 261 20:56:36 -4160.015491 0.1251 BFGS: 262 20:56:36 -4160.017262 0.1257 BFGS: 263 20:56:36 -4160.019052 0.1262 BFGS: 264 20:56:36 -4160.020339 0.1268 BFGS: 265 20:56:36 -4160.022328 0.1274 BFGS: 266 20:56:36 -4160.024320 0.1279 BFGS: 267 20:56:36 -4160.028654 0.1285 BFGS: 268 20:56:36 -4160.030432 0.1290 BFGS: 269 20:56:37 -4160.041049 0.1295 BFGS: 270 20:56:37 -4160.042893 0.1301 BFGS: 271 20:56:37 -4160.044726 0.1307 BFGS: 272 20:56:37 -4160.046468 0.1312 BFGS: 273 20:56:37 -4160.050863 0.1317 BFGS: 274 20:56:37 -4160.052656 0.1323 BFGS: 275 20:56:37 -4160.054500 0.1329 BFGS: 276 20:56:37 -4160.055814 0.1334 BFGS: 277 20:56:37 -4160.060207 0.1339 BFGS: 278 20:56:37 -4160.062017 0.1345 BFGS: 279 20:56:37 -4160.066535 0.1350 BFGS: 280 20:56:38 -4160.070825 0.1355 BFGS: 281 20:56:38 -4160.075866 0.1360 BFGS: 282 20:56:38 -4160.077937 0.1366 BFGS: 283 20:56:38 -4160.080002 0.1371 BFGS: 284 20:56:38 -4160.081842 0.1377 BFGS: 285 20:56:38 -4160.086954 0.1382 BFGS: 286 20:56:38 -4160.091236 0.1387 BFGS: 287 20:56:38 -4160.096282 0.1392 BFGS: 288 20:56:38 -4160.098027 0.1397 BFGS: 289 20:56:38 -4160.099433 0.1403 BFGS: 290 20:56:39 -4160.103564 0.1409 BFGS: 291 20:56:39 -4160.105418 0.1414 BFGS: 292 20:56:39 -4160.107342 0.1420 BFGS: 293 20:56:39 -4160.114860 0.1425 BFGS: 294 20:56:39 -4160.116761 0.1430 BFGS: 295 20:56:39 -4160.121187 0.1435 BFGS: 296 20:56:39 -4160.128605 0.1440 BFGS: 297 20:56:39 -4160.130569 0.1445 BFGS: 298 20:56:39 -4160.132586 0.1451 BFGS: 299 20:56:39 -4160.132088 0.1457 BFGS: 300 20:56:40 -4160.133971 0.1462 BFGS: 301 20:56:40 -4160.135976 0.1467 BFGS: 302 20:56:40 -4160.137891 0.1473 BFGS: 303 20:56:40 -4160.139721 0.1478 BFGS: 304 20:56:40 -4160.141645 0.1483 BFGS: 305 20:56:40 -4160.143481 0.1489 BFGS: 306 20:56:40 -4160.145443 0.1494 BFGS: 307 20:56:40 -4160.147352 0.1499 BFGS: 308 20:56:40 -4160.149290 0.1505 BFGS: 309 20:56:40 -4160.151250 0.1510 BFGS: 310 20:56:40 -4160.155728 0.1515 BFGS: 311 20:56:41 -4160.157757 0.1520 BFGS: 312 20:56:41 -4160.159475 0.1526 BFGS: 313 20:56:41 -4160.161512 0.1531 BFGS: 314 20:56:41 -4160.165952 0.1536 BFGS: 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0.0000 BFGS: 9833 21:11:07 -4161.509606 0.0000 BFGS: 9834 21:11:08 -4161.509614 0.0000 BFGS: 9835 21:11:08 -4161.509592 0.0000 BFGS: 9836 21:11:08 -4161.509617 0.0000 BFGS: 9837 21:11:08 -4161.509612 0.0000 BFGS: 9838 21:11:08 -4161.509596 0.0000 BFGS: 9839 21:11:08 -4161.509617 0.0000 BFGS: 9840 21:11:08 -4161.509591 0.0000 BFGS: 9841 21:11:08 -4161.509587 0.0000 BFGS: 9842 21:11:08 -4161.509602 0.0000 BFGS: 9843 21:11:08 -4161.509629 0.0000 BFGS: 9844 21:11:08 -4161.509600 0.0000 BFGS: 9845 21:11:08 -4161.509619 0.0000 BFGS: 9846 21:11:09 -4161.509601 0.0000 BFGS: 9847 21:11:09 -4161.509579 0.0000 BFGS: 9848 21:11:09 -4161.509618 0.0000 BFGS: 9849 21:11:09 -4161.509604 0.0000 BFGS: 9850 21:11:09 -4161.509614 0.0000 BFGS: 9851 21:11:09 -4161.509590 0.0000 BFGS: 9852 21:11:09 -4161.509598 0.0000 BFGS: 9853 21:11:09 -4161.509611 0.0000 BFGS: 9854 21:11:09 -4161.509606 0.0000 BFGS: 9855 21:11:09 -4161.509600 0.0000 BFGS: 9856 21:11:09 -4161.509618 0.0000 BFGS: 9857 21:11:10 -4161.509575 0.0000 BFGS: 9858 21:11:10 -4161.509617 0.0000 BFGS: 9859 21:11:10 -4161.509618 0.0000 BFGS: 9860 21:11:10 -4161.509605 0.0000 BFGS: 9861 21:11:10 -4161.509596 0.0000 BFGS: 9862 21:11:10 -4161.509589 0.0000 BFGS: 9863 21:11:10 -4161.509621 0.0000 BFGS: 9864 21:11:10 -4161.509607 0.0000 BFGS: 9865 21:11:10 -4161.509628 0.0000 BFGS: 9866 21:11:10 -4161.509600 0.0000 BFGS: 9867 21:11:10 -4161.509611 0.0000 BFGS: 9868 21:11:10 -4161.509595 0.0000 BFGS: 9869 21:11:11 -4161.509601 0.0000 BFGS: 9870 21:11:11 -4161.509592 0.0000 BFGS: 9871 21:11:11 -4161.509617 0.0000 BFGS: 9872 21:11:11 -4161.509606 0.0000 BFGS: 9873 21:11:11 -4161.509589 0.0000 BFGS: 9874 21:11:11 -4161.509602 0.0000 BFGS: 9875 21:11:11 -4161.509606 0.0000 BFGS: 9876 21:11:11 -4161.509613 0.0000 BFGS: 9877 21:11:11 -4161.509586 0.0000 BFGS: 9878 21:11:11 -4161.509615 0.0000 BFGS: 9879 21:11:11 -4161.509615 0.0000 BFGS: 9880 21:11:12 -4161.509600 0.0000 BFGS: 9881 21:11:12 -4161.509612 0.0000 BFGS: 9882 21:11:12 -4161.509609 0.0000 BFGS: 9883 21:11:12 -4161.509595 0.0000 BFGS: 9884 21:11:12 -4161.509602 0.0000 BFGS: 9885 21:11:12 -4161.509609 0.0000 BFGS: 9886 21:11:12 -4161.509615 0.0000 BFGS: 9887 21:11:12 -4161.509600 0.0000 BFGS: 9888 21:11:12 -4161.509611 0.0000 BFGS: 9889 21:11:12 -4161.509602 0.0000 BFGS: 9890 21:11:12 -4161.509605 0.0000 BFGS: 9891 21:11:12 -4161.509609 0.0000 BFGS: 9892 21:11:13 -4161.509590 0.0000 BFGS: 9893 21:11:13 -4161.509605 0.0000 BFGS: 9894 21:11:13 -4161.509595 0.0000 BFGS: 9895 21:11:13 -4161.509625 0.0000 BFGS: 9896 21:11:13 -4161.509585 0.0000 BFGS: 9897 21:11:13 -4161.509614 0.0000 BFGS: 9898 21:11:13 -4161.509611 0.0000 BFGS: 9899 21:11:13 -4161.509580 0.0000 BFGS: 9900 21:11:13 -4161.509604 0.0000 BFGS: 9901 21:11:13 -4161.509605 0.0000 BFGS: 9902 21:11:13 -4161.509633 0.0000 BFGS: 9903 21:11:14 -4161.509594 0.0000 BFGS: 9904 21:11:14 -4161.509596 0.0000 BFGS: 9905 21:11:14 -4161.509601 0.0000 BFGS: 9906 21:11:14 -4161.509624 0.0000 BFGS: 9907 21:11:14 -4161.509601 0.0000 BFGS: 9908 21:11:14 -4161.509609 0.0000 BFGS: 9909 21:11:14 -4161.509609 0.0000 BFGS: 9910 21:11:14 -4161.509600 0.0000 BFGS: 9911 21:11:14 -4161.509602 0.0000 BFGS: 9912 21:11:14 -4161.509607 0.0000 BFGS: 9913 21:11:14 -4161.509608 0.0000 BFGS: 9914 21:11:15 -4161.509592 0.0000 BFGS: 9915 21:11:15 -4161.509602 0.0000 BFGS: 9916 21:11:15 -4161.509590 0.0000 BFGS: 9917 21:11:15 -4161.509613 0.0000 BFGS: 9918 21:11:15 -4161.509609 0.0000 BFGS: 9919 21:11:15 -4161.509615 0.0000 BFGS: 9920 21:11:15 -4161.509588 0.0000 BFGS: 9921 21:11:15 -4161.509617 0.0000 BFGS: 9922 21:11:15 -4161.509600 0.0000 BFGS: 9923 21:11:15 -4161.509623 0.0000 BFGS: 9924 21:11:15 -4161.509610 0.0000 BFGS: 9925 21:11:15 -4161.509593 0.0000 BFGS: 9926 21:11:16 -4161.509602 0.0000 BFGS: 9927 21:11:16 -4161.509616 0.0000 BFGS: 9928 21:11:16 -4161.509598 0.0000 BFGS: 9929 21:11:16 -4161.509594 0.0000 BFGS: 9930 21:11:16 -4161.509605 0.0000 BFGS: 9931 21:11:16 -4161.509610 0.0000 BFGS: 9932 21:11:16 -4161.509602 0.0000 BFGS: 9933 21:11:16 -4161.509578 0.0000 BFGS: 9934 21:11:16 -4161.509615 0.0000 BFGS: 9935 21:11:16 -4161.509607 0.0000 BFGS: 9936 21:11:16 -4161.509623 0.0000 BFGS: 9937 21:11:17 -4161.509598 0.0000 BFGS: 9938 21:11:17 -4161.509624 0.0000 BFGS: 9939 21:11:17 -4161.509588 0.0000 BFGS: 9940 21:11:17 -4161.509596 0.0000 BFGS: 9941 21:11:17 -4161.509604 0.0000 BFGS: 9942 21:11:17 -4161.509610 0.0000 BFGS: 9943 21:11:17 -4161.509614 0.0000 BFGS: 9944 21:11:17 -4161.509578 0.0000 BFGS: 9945 21:11:17 -4161.509601 0.0000 BFGS: 9946 21:11:17 -4161.509607 0.0000 BFGS: 9947 21:11:17 -4161.509626 0.0000 BFGS: 9948 21:11:17 -4161.509595 0.0000 BFGS: 9949 21:11:18 -4161.509627 0.0000 BFGS: 9950 21:11:18 -4161.509601 0.0000 BFGS: 9951 21:11:18 -4161.509598 0.0000 BFGS: 9952 21:11:18 -4161.509602 0.0000 BFGS: 9953 21:11:18 -4161.509603 0.0000 BFGS: 9954 21:11:18 -4161.509609 0.0000 BFGS: 9955 21:11:18 -4161.509619 0.0000 BFGS: 9956 21:11:18 -4161.509578 0.0000 BFGS: 9957 21:11:18 -4161.509615 0.0000 BFGS: 9958 21:11:18 -4161.509604 0.0000 BFGS: 9959 21:11:18 -4161.509613 0.0000 BFGS: 9960 21:11:19 -4161.509602 0.0000 BFGS: 9961 21:11:19 -4161.509620 0.0000 BFGS: 9962 21:11:19 -4161.509594 0.0000 BFGS: 9963 21:11:19 -4161.509594 0.0000 BFGS: 9964 21:11:19 -4161.509619 0.0000 BFGS: 9965 21:11:19 -4161.509591 0.0000 BFGS: 9966 21:11:19 -4161.509592 0.0000 BFGS: 9967 21:11:19 -4161.509605 0.0000 BFGS: 9968 21:11:19 -4161.509613 0.0000 BFGS: 9969 21:11:19 -4161.509602 0.0000 BFGS: 9970 21:11:19 -4161.509596 0.0000 BFGS: 9971 21:11:20 -4161.509611 0.0000 BFGS: 9972 21:11:20 -4161.509583 0.0000 BFGS: 9973 21:11:20 -4161.509611 0.0000 BFGS: 9974 21:11:20 -4161.509615 0.0000 BFGS: 9975 21:11:20 -4161.509616 0.0000 BFGS: 9976 21:11:20 -4161.509585 0.0000 BFGS: 9977 21:11:20 -4161.509622 0.0000 BFGS: 9978 21:11:20 -4161.509607 0.0000 BFGS: 9979 21:11:20 -4161.509615 0.0000 BFGS: 9980 21:11:20 -4161.509607 0.0000 BFGS: 9981 21:11:20 -4161.509601 0.0000 BFGS: 9982 21:11:21 -4161.509596 0.0000 BFGS: 9983 21:11:21 -4161.509609 0.0000 BFGS: 9984 21:11:21 -4161.509597 0.0000 BFGS: 9985 21:11:21 -4161.509608 0.0000 BFGS: 9986 21:11:21 -4161.509611 0.0000 BFGS: 9987 21:11:21 -4161.509590 0.0000 BFGS: 9988 21:11:21 -4161.509606 0.0000 BFGS: 9989 21:11:21 -4161.509608 0.0000 BFGS: 9990 21:11:21 -4161.509623 0.0000 BFGS: 9991 21:11:21 -4161.509596 0.0000 BFGS: 9992 21:11:21 -4161.509608 0.0000 BFGS: 9993 21:11:21 -4161.509590 0.0000 BFGS: 9994 21:11:22 -4161.509612 0.0000 BFGS: 9995 21:11:22 -4161.509597 0.0000 BFGS: 9996 21:11:22 -4161.509595 0.0000 BFGS: 9997 21:11:22 -4161.509608 0.0000 BFGS: 9998 21:11:22 -4161.509601 0.0000 BFGS: 9999 21:11:22 -4161.509620 0.0000 BFGS: 10000 21:11:22 -4161.509601 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.981587363531423e-07 eV/Angstrom Maximum stress component: 3.814840950622853e-09 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', '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 = [[4.56429891e-01 2.71275834e-01 3.92324622e-01] [7.28724166e-01 1.85154058e-01 3.92324622e-01] [8.14845942e-01 5.43570109e-01 3.92324622e-01] [1.23096558e-01 6.04609167e-01 7.25657955e-01] [3.95390833e-01 5.18487391e-01 7.25657955e-01] [4.81512609e-01 8.76903442e-01 7.25657955e-01] [7.89763225e-01 9.37942500e-01 5.89912886e-02] [6.20574997e-02 8.51820725e-01 5.89912886e-02] [1.48179275e-01 2.10236775e-01 5.89912886e-02] [5.43570109e-01 7.28724166e-01 6.07675378e-01] [2.71275834e-01 8.14845942e-01 6.07675378e-01] [1.85154058e-01 4.56429891e-01 6.07675378e-01] [2.10236775e-01 6.20574997e-02 9.41008711e-01] [9.37942500e-01 1.48179275e-01 9.41008711e-01] [8.51820725e-01 7.89763225e-01 9.41008711e-01] [8.76903442e-01 3.95390833e-01 2.74342045e-01] [6.04609167e-01 4.81512609e-01 2.74342045e-01] [5.18487391e-01 1.23096558e-01 2.74342045e-01] [2.50544061e-01 8.07257101e-02 4.79478304e-01] [9.19274290e-01 1.69818351e-01 4.79478304e-01] [8.30181649e-01 7.49455939e-01 4.79478304e-01] [9.17210728e-01 4.14059043e-01 8.12811637e-01] [5.85940957e-01 5.03151684e-01 8.12811637e-01] [4.96848316e-01 8.27892724e-02 8.12811637e-01] [5.83877394e-01 7.47392377e-01 1.46144970e-01] [2.52607623e-01 8.36485017e-01 1.46144970e-01] [1.63514983e-01 4.16122606e-01 1.46144970e-01] [7.49455939e-01 9.19274290e-01 5.20521696e-01] [8.07257101e-02 8.30181649e-01 5.20521696e-01] [1.69818351e-01 2.50544061e-01 5.20521696e-01] [4.16122606e-01 2.52607623e-01 8.53855030e-01] [7.47392377e-01 1.63514983e-01 8.53855030e-01] [8.36485017e-01 5.83877394e-01 8.53855030e-01] [8.27892724e-02 5.85940957e-01 1.87188363e-01] [4.14059043e-01 4.96848316e-01 1.87188363e-01] [5.03151684e-01 9.17210728e-01 1.87188363e-01] [8.84080942e-01 9.54738078e-01 8.60404586e-01] [4.52619217e-02 9.29342864e-01 8.60404586e-01] [7.06571363e-02 1.15919058e-01 8.60404586e-01] [5.50747609e-01 2.88071412e-01 1.93737919e-01] [7.11928588e-01 2.62676197e-01 1.93737919e-01] [7.37323803e-01 4.49252391e-01 1.93737919e-01] [2.17414275e-01 6.21404745e-01 5.27071252e-01] [3.78595255e-01 5.96009530e-01 5.27071252e-01] [4.03990470e-01 7.82585725e-01 5.27071252e-01] [1.15919058e-01 4.52619217e-02 1.39595414e-01] [9.54738078e-01 7.06571363e-02 1.39595414e-01] [9.29342864e-01 8.84080942e-01 1.39595414e-01] [7.82585725e-01 3.78595255e-01 4.72928748e-01] [6.21404745e-01 4.03990470e-01 4.72928748e-01] [5.96009530e-01 2.17414275e-01 4.72928748e-01] [4.49252391e-01 7.11928588e-01 8.06262081e-01] [2.88071412e-01 7.37323803e-01 8.06262081e-01] [2.62676197e-01 5.50747609e-01 8.06262081e-01] [3.71937059e-01 3.90689059e-02 3.93519555e-01] [9.60931094e-01 3.32868153e-01 3.93519555e-01] [6.67131847e-01 6.28062941e-01 3.93519555e-01] [3.86037254e-02 3.72402239e-01 7.26852888e-01] [6.27597761e-01 6.66201486e-01 7.26852888e-01] [3.33798514e-01 9.61396275e-01 7.26852888e-01] [7.05270392e-01 7.05735573e-01 6.01862213e-02] [2.94264427e-01 9.99534820e-01 6.01862213e-02] [4.65180463e-04 2.94729608e-01 6.01862213e-02] [6.28062941e-01 9.60931094e-01 6.06480445e-01] [3.90689059e-02 6.67131847e-01 6.06480445e-01] [3.32868153e-01 3.71937059e-01 6.06480445e-01] [2.94729608e-01 2.94264427e-01 9.39813779e-01] [7.05735573e-01 4.65180463e-04 9.39813779e-01] [9.99534820e-01 7.05270392e-01 9.39813779e-01] [9.61396275e-01 6.27597761e-01 2.73147112e-01] [3.72402239e-01 3.33798514e-01 2.73147112e-01] [6.66201486e-01 3.86037254e-02 2.73147112e-01] [2.48094553e-01 1.61968213e-01 6.12831347e-01] [8.38031787e-01 8.61263401e-02 6.12831347e-01] [9.13873660e-01 7.51905447e-01 6.12831347e-01] [9.14761220e-01 4.95301546e-01 9.46164680e-01] [5.04698454e-01 4.19459673e-01 9.46164680e-01] [5.80540327e-01 8.52387803e-02 9.46164680e-01] [5.81427886e-01 8.28634880e-01 2.79498014e-01] [1.71365120e-01 7.52793007e-01 2.79498014e-01] [2.47206993e-01 4.18572114e-01 2.79498014e-01] [7.51905447e-01 8.38031787e-01 3.87168653e-01] [1.61968213e-01 9.13873660e-01 3.87168653e-01] [8.61263401e-02 2.48094553e-01 3.87168653e-01] [4.18572114e-01 1.71365120e-01 7.20501986e-01] [8.28634880e-01 2.47206993e-01 7.20501986e-01] [7.52793007e-01 5.81427886e-01 7.20501986e-01] [8.52387803e-02 5.04698454e-01 5.38353198e-02] [4.95301546e-01 5.80540327e-01 5.38353198e-02] [4.19459673e-01 9.14761220e-01 5.38353198e-02] [2.95151489e-01 3.10358495e-01 4.02681165e-01] [6.89641505e-01 9.84792995e-01 4.02681165e-01] [1.52070053e-02 7.04848511e-01 4.02681165e-01] [9.61818156e-01 6.43691828e-01 7.36014498e-01] [3.56308172e-01 3.18126328e-01 7.36014498e-01] [6.81873672e-01 3.81818440e-02 7.36014498e-01] [6.28484823e-01 9.77025161e-01 6.93478312e-02] [2.29748387e-02 6.51459661e-01 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1.96953267e-01] [5.79443128e-01 1.90487642e-01 1.96953267e-01] [2.56128585e-01 3.75098038e-02 3.95638799e-01] [9.62490196e-01 2.18618781e-01 3.95638799e-01] [7.81381219e-01 7.43871415e-01 3.95638799e-01] [9.22795251e-01 3.70843137e-01 7.28972132e-01] [6.29156863e-01 5.51952114e-01 7.28972132e-01] [4.48047886e-01 7.72047486e-02 7.28972132e-01] [5.89461918e-01 7.04176470e-01 6.23054655e-02] [2.95823530e-01 8.85285448e-01 6.23054655e-02] [1.14714552e-01 4.10538082e-01 6.23054655e-02] [7.43871415e-01 9.62490196e-01 6.04361201e-01] [3.75098038e-02 7.81381219e-01 6.04361201e-01] [2.18618781e-01 2.56128585e-01 6.04361201e-01] [4.10538082e-01 2.95823530e-01 9.37694535e-01] [7.04176470e-01 1.14714552e-01 9.37694535e-01] [8.85285448e-01 5.89461918e-01 9.37694535e-01] [7.72047486e-02 6.29156863e-01 2.71027868e-01] [3.70843137e-01 4.48047886e-01 2.71027868e-01] [5.51952114e-01 9.22795251e-01 2.71027868e-01] [3.14019229e-01 1.20436253e-01 5.60535348e-01] [8.79563747e-01 1.93582975e-01 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6.80753008e-01] [5.75170716e-01 9.81547839e-01 6.80753008e-01] [6.85118828e-01 9.26956210e-01 1.40863417e-02] [7.30437897e-02 7.58162618e-01 1.40863417e-02] [2.41837382e-01 3.14881172e-01 1.40863417e-02] [6.48214505e-01 7.39710456e-01 6.52580325e-01] [2.60289544e-01 9.08504049e-01 6.52580325e-01] [9.14959510e-02 3.51785495e-01 6.52580325e-01] [3.14881172e-01 7.30437897e-02 9.85913658e-01] [9.26956210e-01 2.41837382e-01 9.85913658e-01] [7.58162618e-01 6.85118828e-01 9.85913658e-01] [9.81547839e-01 4.06377123e-01 3.19246992e-01] [5.93622877e-01 5.75170716e-01 3.19246992e-01] [4.24829284e-01 1.84521613e-02 3.19246992e-01]] cellpar = Cell([[14.11878466653199, 2.9064989577634942e-11, 4.449784471634461e-16], [-7.05939233329119, 12.227226191764373, 9.991650297256227e-16], [3.4044236293484048e-15, 3.0252971146820344e-15, 17.369639878524843]]) forces = [[-3.06025013e-08 -3.21585624e-10 -2.50282041e-08] [ 1.55797520e-08 -2.63417508e-08 -2.50282041e-08] [ 1.50227494e-08 2.66633364e-08 -2.50282041e-08] [-3.06025013e-08 -3.21585624e-10 -2.50282041e-08] [ 1.55797520e-08 -2.63417508e-08 -2.50282041e-08] [ 1.50227494e-08 2.66633364e-08 -2.50282041e-08] [-3.06025013e-08 -3.21585624e-10 -2.50282041e-08] [ 1.55797520e-08 -2.63417508e-08 -2.50282041e-08] [ 1.50227494e-08 2.66633364e-08 -2.50282041e-08] [ 3.06025013e-08 3.21585624e-10 2.50282041e-08] [-1.55797520e-08 2.63417508e-08 2.50282041e-08] [-1.50227494e-08 -2.66633364e-08 2.50282041e-08] [ 3.06025013e-08 3.21585624e-10 2.50282041e-08] [-1.55797520e-08 2.63417508e-08 2.50282041e-08] [-1.50227494e-08 -2.66633364e-08 2.50282041e-08] [ 3.06025013e-08 3.21585624e-10 2.50282041e-08] [-1.55797520e-08 2.63417508e-08 2.50282041e-08] [-1.50227494e-08 -2.66633364e-08 2.50282041e-08] [-9.12644072e-09 -8.66142923e-08 -1.79770408e-07] [ 7.95733978e-08 3.54034166e-08 -1.79770408e-07] [-7.04469571e-08 5.12108757e-08 -1.79770408e-07] [-9.12644072e-09 -8.66142923e-08 -1.79770408e-07] [ 7.95733978e-08 3.54034166e-08 -1.79770408e-07] [-7.04469571e-08 5.12108757e-08 -1.79770408e-07] [-9.12644072e-09 -8.66142923e-08 -1.79770408e-07] [ 7.95733978e-08 3.54034166e-08 -1.79770408e-07] [-7.04469571e-08 5.12108757e-08 -1.79770408e-07] [ 9.12644072e-09 8.66142923e-08 1.79770408e-07] [-7.95733978e-08 -3.54034166e-08 1.79770408e-07] [ 7.04469571e-08 -5.12108757e-08 1.79770408e-07] [ 9.12644072e-09 8.66142923e-08 1.79770408e-07] [-7.95733978e-08 -3.54034166e-08 1.79770408e-07] [ 7.04469571e-08 -5.12108757e-08 1.79770408e-07] [ 9.12644072e-09 8.66142923e-08 1.79770408e-07] [-7.95733978e-08 -3.54034166e-08 1.79770408e-07] [ 7.04469571e-08 -5.12108757e-08 1.79770408e-07] [ 1.12336642e-09 1.16915946e-08 -1.95635824e-09] [-1.06869011e-08 -4.87293342e-09 -1.95635824e-09] [ 9.56353469e-09 -6.81866114e-09 -1.95635824e-09] [ 1.12336642e-09 1.16915946e-08 -1.95635824e-09] [-1.06869011e-08 -4.87293342e-09 -1.95635824e-09] [ 9.56353469e-09 -6.81866114e-09 -1.95635824e-09] [ 1.12336642e-09 1.16915946e-08 -1.95635824e-09] [-1.06869011e-08 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[ 1.04925007e-07 -8.29937875e-08 6.13012558e-08] [ 1.94122247e-08 1.32364615e-07 6.13012558e-08] [-1.24337232e-07 -4.93708280e-08 6.13012558e-08] [ 1.04925007e-07 -8.29937875e-08 6.13012558e-08] [ 1.94122247e-08 1.32364615e-07 6.13012558e-08] [-1.24337232e-07 -4.93708280e-08 6.13012558e-08] [ 6.41301279e-08 -6.52338956e-08 5.38033597e-08] [ 2.44291469e-08 8.81552677e-08 5.38033597e-08] [-8.85592748e-08 -2.29213721e-08 5.38033597e-08] [ 6.41301279e-08 -6.52338956e-08 5.38033597e-08] [ 2.44291469e-08 8.81552677e-08 5.38033597e-08] [-8.85592748e-08 -2.29213721e-08 5.38033597e-08] [ 6.41301279e-08 -6.52338956e-08 5.38033597e-08] [ 2.44291469e-08 8.81552677e-08 5.38033597e-08] [-8.85592748e-08 -2.29213721e-08 5.38033597e-08] [-6.41301279e-08 6.52338956e-08 -5.38033597e-08] [-2.44291469e-08 -8.81552677e-08 -5.38033597e-08] [ 8.85592748e-08 2.29213721e-08 -5.38033597e-08] [-6.41301279e-08 6.52338956e-08 -5.38033597e-08] [-2.44291469e-08 -8.81552677e-08 -5.38033597e-08] [ 8.85592748e-08 2.29213721e-08 -5.38033597e-08] [-6.41301279e-08 6.52338956e-08 -5.38033597e-08] [-2.44291469e-08 -8.81552677e-08 -5.38033597e-08] [ 8.85592748e-08 2.29213721e-08 -5.38033597e-08] [-5.53003076e-08 -5.75001416e-08 -1.29176329e-07] [ 7.74467371e-08 -1.91414004e-08 -1.29176329e-07] [-2.21464295e-08 7.66415420e-08 -1.29176329e-07] [-5.53003076e-08 -5.75001416e-08 -1.29176329e-07] [ 7.74467371e-08 -1.91414004e-08 -1.29176329e-07] [-2.21464295e-08 7.66415420e-08 -1.29176329e-07] [-5.53003076e-08 -5.75001416e-08 -1.29176329e-07] [ 7.74467371e-08 -1.91414004e-08 -1.29176329e-07] [-2.21464295e-08 7.66415420e-08 -1.29176329e-07] [ 5.53003076e-08 5.75001416e-08 1.29176329e-07] [-7.74467371e-08 1.91414004e-08 1.29176329e-07] [ 2.21464295e-08 -7.66415420e-08 1.29176329e-07] [ 5.53003076e-08 5.75001416e-08 1.29176329e-07] [-7.74467371e-08 1.91414004e-08 1.29176329e-07] [ 2.21464295e-08 -7.66415420e-08 1.29176329e-07] [ 5.53003076e-08 5.75001416e-08 1.29176329e-07] [-7.74467371e-08 1.91414004e-08 1.29176329e-07] [ 2.21464295e-08 -7.66415420e-08 1.29176329e-07] [ 4.60739974e-09 1.56486876e-08 3.68739150e-08] [-1.58558609e-08 -3.83421859e-09 3.68739150e-08] [ 1.12484611e-08 -1.18144690e-08 3.68739150e-08] [ 4.60739974e-09 1.56486876e-08 3.68739150e-08] [-1.58558609e-08 -3.83421859e-09 3.68739150e-08] [ 1.12484611e-08 -1.18144690e-08 3.68739150e-08] [ 4.60739974e-09 1.56486876e-08 3.68739150e-08] [-1.58558609e-08 -3.83421859e-09 3.68739150e-08] [ 1.12484611e-08 -1.18144690e-08 3.68739150e-08] [-4.60739974e-09 -1.56486876e-08 -3.68739150e-08] [ 1.58558609e-08 3.83421859e-09 -3.68739150e-08] [-1.12484611e-08 1.18144690e-08 -3.68739150e-08] [-4.60739974e-09 -1.56486876e-08 -3.68739150e-08] [ 1.58558609e-08 3.83421859e-09 -3.68739150e-08] [-1.12484611e-08 1.18144690e-08 -3.68739150e-08] [-4.60739974e-09 -1.56486876e-08 -3.68739150e-08] [ 1.58558609e-08 3.83421859e-09 -3.68739150e-08] [-1.12484611e-08 1.18144690e-08 -3.68739150e-08] [ 4.62017106e-07 1.96080372e-07 1.35945745e-07] [-4.00819136e-07 3.02078365e-07 1.35945745e-07] [-6.11979699e-08 -4.98158736e-07 1.35945745e-07] [ 4.62017106e-07 1.96080372e-07 1.35945745e-07] [-4.00819136e-07 3.02078365e-07 1.35945745e-07] [-6.11979699e-08 -4.98158736e-07 1.35945745e-07] [ 4.62017106e-07 1.96080372e-07 1.35945745e-07] [-4.00819136e-07 3.02078365e-07 1.35945745e-07] [-6.11979699e-08 -4.98158736e-07 1.35945745e-07] [-4.62017106e-07 -1.96080372e-07 -1.35945745e-07] [ 4.00819136e-07 -3.02078365e-07 -1.35945745e-07] [ 6.11979699e-08 4.98158736e-07 -1.35945745e-07] [-4.62017106e-07 -1.96080372e-07 -1.35945745e-07] [ 4.00819136e-07 -3.02078365e-07 -1.35945745e-07] [ 6.11979699e-08 4.98158736e-07 -1.35945745e-07] [-4.62017106e-07 -1.96080372e-07 -1.35945745e-07] [ 4.00819136e-07 -3.02078365e-07 -1.35945745e-07] [ 6.11979699e-08 4.98158736e-07 -1.35945745e-07] [-1.67061266e-08 -3.10656163e-08 8.75813127e-08] [ 3.52566762e-08 1.06487811e-09 8.75813127e-08] [-1.85505496e-08 3.00007382e-08 8.75813127e-08] [-1.67061266e-08 -3.10656163e-08 8.75813127e-08] [ 3.52566762e-08 1.06487811e-09 8.75813127e-08] [-1.85505496e-08 3.00007382e-08 8.75813127e-08] [-1.67061266e-08 -3.10656163e-08 8.75813127e-08] [ 3.52566762e-08 1.06487811e-09 8.75813127e-08] [-1.85505496e-08 3.00007382e-08 8.75813127e-08] [ 1.67061266e-08 3.10656163e-08 -8.75813127e-08] [-3.52566762e-08 -1.06487811e-09 -8.75813127e-08] [ 1.85505496e-08 -3.00007382e-08 -8.75813127e-08] [ 1.67061266e-08 3.10656163e-08 -8.75813127e-08] [-3.52566762e-08 -1.06487811e-09 -8.75813127e-08] [ 1.85505496e-08 -3.00007382e-08 -8.75813127e-08] [ 1.67061266e-08 3.10656163e-08 -8.75813127e-08] [-3.52566762e-08 -1.06487811e-09 -8.75813127e-08] [ 1.85505496e-08 -3.00007382e-08 -8.75813127e-08] [-3.42653247e-07 -4.88669681e-09 -3.59679997e-08] [ 1.75558627e-07 -2.94303069e-07 -3.59679997e-08] [ 1.67094620e-07 2.99189765e-07 -3.59679997e-08] [-3.42653247e-07 -4.88669681e-09 -3.59679997e-08] [ 1.75558627e-07 -2.94303069e-07 -3.59679997e-08] [ 1.67094620e-07 2.99189765e-07 -3.59679997e-08] [-3.42653247e-07 -4.88669681e-09 -3.59679997e-08] [ 1.75558627e-07 -2.94303069e-07 -3.59679997e-08] [ 1.67094620e-07 2.99189765e-07 -3.59679997e-08] [ 3.42653247e-07 4.88669681e-09 3.59679997e-08] [-1.75558627e-07 2.94303069e-07 3.59679997e-08] [-1.67094620e-07 -2.99189765e-07 3.59679997e-08] [ 3.42653247e-07 4.88669681e-09 3.59679997e-08] [-1.75558627e-07 2.94303069e-07 3.59679997e-08] [-1.67094620e-07 -2.99189765e-07 3.59679997e-08] [ 3.42653247e-07 4.88669681e-09 3.59679997e-08] [-1.75558627e-07 2.94303069e-07 3.59679997e-08] [-1.67094620e-07 -2.99189765e-07 3.59679997e-08] [-1.36762113e-07 -4.57816788e-09 -2.75970902e-07] [ 7.23458663e-08 -1.16150380e-07 -2.75970902e-07] [ 6.44162470e-08 1.20728548e-07 -2.75970902e-07] [-1.36762113e-07 -4.57816788e-09 -2.75970902e-07] [ 7.23458663e-08 -1.16150380e-07 -2.75970902e-07] [ 6.44162470e-08 1.20728548e-07 -2.75970902e-07] [-1.36762113e-07 -4.57816788e-09 -2.75970902e-07] [ 7.23458663e-08 -1.16150380e-07 -2.75970902e-07] [ 6.44162470e-08 1.20728548e-07 -2.75970902e-07] [ 1.36762113e-07 4.57816788e-09 2.75970902e-07] [-7.23458663e-08 1.16150380e-07 2.75970902e-07] [-6.44162470e-08 -1.20728548e-07 2.75970902e-07] [ 1.36762113e-07 4.57816788e-09 2.75970902e-07] [-7.23458663e-08 1.16150380e-07 2.75970902e-07] [-6.44162470e-08 -1.20728548e-07 2.75970902e-07] [ 1.36762113e-07 4.57816788e-09 2.75970902e-07] [-7.23458663e-08 1.16150380e-07 2.75970902e-07] [-6.44162470e-08 -1.20728548e-07 2.75970902e-07]] stress = [ 6.64877999e-10 6.64877999e-10 -3.81484095e-09 1.48195672e-24 4.11361999e-25 1.06950028e-24] energy per atom = -19.266248153969016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0