element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 18:22:48 -308.459371 2.4416 BFGS: 1 18:22:48 -309.418456 1.3352 BFGS: 2 18:22:48 -309.722762 0.3841 BFGS: 3 18:22:48 -309.761889 0.2825 BFGS: 4 18:22:48 -309.826987 0.2903 BFGS: 5 18:22:48 -309.837422 0.3109 BFGS: 6 18:22:48 -309.856832 0.3410 BFGS: 7 18:22:48 -309.885207 0.3568 BFGS: 8 18:22:48 -309.918046 0.3462 BFGS: 9 18:22:48 -309.950562 0.3178 BFGS: 10 18:22:48 -309.981688 0.2794 BFGS: 11 18:22:48 -310.010446 0.2356 BFGS: 12 18:22:48 -310.036840 0.2185 BFGS: 13 18:22:48 -310.061560 0.2323 BFGS: 14 18:22:48 -310.085445 0.2526 BFGS: 15 18:22:48 -310.109220 0.2599 BFGS: 16 18:22:48 -310.133207 0.2575 BFGS: 17 18:22:48 -310.157559 0.2484 BFGS: 18 18:22:48 -310.182471 0.2350 BFGS: 19 18:22:48 -310.207902 0.2494 BFGS: 20 18:22:48 -310.233782 0.2725 BFGS: 21 18:22:48 -310.259883 0.2874 BFGS: 22 18:22:48 -310.286102 0.2941 BFGS: 23 18:22:48 -310.311846 0.2922 BFGS: 24 18:22:48 -310.337015 0.2810 BFGS: 25 18:22:48 -310.361258 0.2592 BFGS: 26 18:22:48 -310.383671 0.2258 BFGS: 27 18:22:48 -310.402966 0.1999 BFGS: 28 18:22:48 -310.417977 0.2023 BFGS: 29 18:22:48 -310.425346 0.1935 BFGS: 30 18:22:48 -310.428295 0.1800 BFGS: 31 18:22:48 -310.434316 0.1412 BFGS: 32 18:22:48 -310.437674 0.1222 BFGS: 33 18:22:48 -310.443548 0.1012 BFGS: 34 18:22:48 -310.452184 0.1196 BFGS: 35 18:22:48 -310.465150 0.1437 BFGS: 36 18:22:48 -310.481943 0.1525 BFGS: 37 18:22:48 -310.496676 0.1364 BFGS: 38 18:22:48 -310.508441 0.1435 BFGS: 39 18:22:48 -310.515003 0.1322 BFGS: 40 18:22:48 -310.522913 0.0989 BFGS: 41 18:22:48 -310.530096 0.1157 BFGS: 42 18:22:48 -310.537608 0.1097 BFGS: 43 18:22:48 -310.543838 0.0811 BFGS: 44 18:22:48 -310.548602 0.0656 BFGS: 45 18:22:48 -310.550283 0.0668 BFGS: 46 18:22:48 -310.551175 0.0661 BFGS: 47 18:22:49 -310.551665 0.0637 BFGS: 48 18:22:49 -310.552438 0.0613 BFGS: 49 18:22:49 -310.553730 0.0538 BFGS: 50 18:22:49 -310.555963 0.0613 BFGS: 51 18:22:49 -310.558493 0.0580 BFGS: 52 18:22:49 -310.559982 0.0330 BFGS: 53 18:22:49 -310.560362 0.0157 BFGS: 54 18:22:49 -310.560448 0.0132 BFGS: 55 18:22:49 -310.560540 0.0129 BFGS: 56 18:22:49 -310.560775 0.0208 BFGS: 57 18:22:49 -310.561332 0.0364 BFGS: 58 18:22:49 -310.562747 0.0623 BFGS: 59 18:22:49 -310.566130 0.0979 BFGS: 60 18:22:49 -310.571279 0.1255 BFGS: 61 18:22:49 -310.576824 0.1310 BFGS: 62 18:22:49 -310.581665 0.1291 BFGS: 63 18:22:49 -310.586484 0.1265 BFGS: 64 18:22:49 -310.591123 0.1280 BFGS: 65 18:22:49 -310.595920 0.1288 BFGS: 66 18:22:49 -310.600903 0.1270 BFGS: 67 18:22:49 -310.605769 0.1271 BFGS: 68 18:22:49 -310.610744 0.1249 BFGS: 69 18:22:49 -310.615432 0.1317 BFGS: 70 18:22:49 -310.620316 0.1378 BFGS: 71 18:22:49 -310.625294 0.1454 BFGS: 72 18:22:49 -310.630389 0.1533 BFGS: 73 18:22:49 -310.635586 0.1616 BFGS: 74 18:22:49 -310.640887 0.1686 BFGS: 75 18:22:49 -310.646208 0.1758 BFGS: 76 18:22:49 -310.651536 0.1832 BFGS: 77 18:22:49 -310.656874 0.1907 BFGS: 78 18:22:49 -310.662217 0.1983 BFGS: 79 18:22:49 -310.667534 0.2062 BFGS: 80 18:22:49 -310.672912 0.2112 BFGS: 81 18:22:49 -310.678096 0.2187 BFGS: 82 18:22:49 -310.683359 0.2233 BFGS: 83 18:22:49 -310.688416 0.2321 BFGS: 84 18:22:49 -310.693671 0.2361 BFGS: 85 18:22:49 -310.698686 0.2437 BFGS: 86 18:22:49 -310.703868 0.2463 BFGS: 87 18:22:49 -310.708817 0.2536 BFGS: 88 18:22:49 -310.713849 0.2591 BFGS: 89 18:22:49 -310.718824 0.2651 BFGS: 90 18:22:49 -310.723887 0.2679 BFGS: 91 18:22:49 -310.728847 0.2735 BFGS: 92 18:22:49 -310.733837 0.2763 BFGS: 93 18:22:49 -310.738806 0.2810 BFGS: 94 18:22:49 -310.743806 0.2848 BFGS: 95 18:22:49 -310.748828 0.2890 BFGS: 96 18:22:49 -310.753768 0.2902 BFGS: 97 18:22:49 -310.758712 0.2886 BFGS: 98 18:22:49 -310.763411 0.2893 BFGS: 99 18:22:49 -310.768190 0.2857 BFGS: 100 18:22:49 -310.772691 0.2858 BFGS: 101 18:22:49 -310.777333 0.2803 BFGS: 102 18:22:49 -310.781645 0.2792 BFGS: 103 18:22:49 -310.786126 0.2732 BFGS: 104 18:22:49 -310.790390 0.2703 BFGS: 105 18:22:49 -310.794788 0.2645 BFGS: 106 18:22:49 -310.799073 0.2596 BFGS: 107 18:22:49 -310.803446 0.2537 BFGS: 108 18:22:49 -310.807780 0.2489 BFGS: 109 18:22:49 -310.812178 0.2432 BFGS: 110 18:22:49 -310.816580 0.2373 BFGS: 111 18:22:49 -310.821095 0.2306 BFGS: 112 18:22:49 -310.825625 0.2243 BFGS: 113 18:22:49 -310.830298 0.2173 BFGS: 114 18:22:49 -310.834869 0.2114 BFGS: 115 18:22:49 -310.839599 0.2045 BFGS: 116 18:22:49 -310.844200 0.1988 BFGS: 117 18:22:49 -310.848999 0.1923 BFGS: 118 18:22:49 -310.853711 0.1859 BFGS: 119 18:22:49 -310.858752 0.1798 BFGS: 120 18:22:49 -310.863823 0.1751 BFGS: 121 18:22:49 -310.868929 0.1681 BFGS: 122 18:22:49 -310.874156 0.1636 BFGS: 123 18:22:49 -310.879534 0.1561 BFGS: 124 18:22:49 -310.885876 0.1456 BFGS: 125 18:22:49 -310.892096 0.1427 BFGS: 126 18:22:49 -310.898702 0.1446 BFGS: 127 18:22:49 -310.905857 0.1466 BFGS: 128 18:22:49 -310.913624 0.1476 BFGS: 129 18:22:49 -310.922176 0.1472 BFGS: 130 18:22:49 -310.931677 0.1451 BFGS: 131 18:22:49 -310.941790 0.1399 BFGS: 132 18:22:49 -310.952125 0.1322 BFGS: 133 18:22:49 -310.962851 0.1240 BFGS: 134 18:22:49 -310.973998 0.1153 BFGS: 135 18:22:49 -310.985622 0.1064 BFGS: 136 18:22:49 -310.997948 0.0984 BFGS: 137 18:22:49 -311.011064 0.0915 BFGS: 138 18:22:49 -311.024940 0.0862 BFGS: 139 18:22:49 -311.039530 0.0823 BFGS: 140 18:22:49 -311.054726 0.0831 BFGS: 141 18:22:49 -311.070560 0.0888 BFGS: 142 18:22:49 -311.087368 0.0946 BFGS: 143 18:22:49 -311.105285 0.1011 BFGS: 144 18:22:49 -311.124408 0.1069 BFGS: 145 18:22:49 -311.144565 0.1120 BFGS: 146 18:22:49 -311.165337 0.1163 BFGS: 147 18:22:49 -311.186596 0.1204 BFGS: 148 18:22:49 -311.208523 0.1256 BFGS: 149 18:22:49 -311.231261 0.1310 BFGS: 150 18:22:49 -311.254786 0.1349 BFGS: 151 18:22:49 -311.278825 0.1390 BFGS: 152 18:22:49 -311.303570 0.1435 BFGS: 153 18:22:49 -311.328819 0.1476 BFGS: 154 18:22:49 -311.354780 0.1519 BFGS: 155 18:22:49 -311.381454 0.1557 BFGS: 156 18:22:49 -311.408610 0.1594 BFGS: 157 18:22:49 -311.436237 0.1633 BFGS: 158 18:22:49 -311.464195 0.1666 BFGS: 159 18:22:49 -311.492526 0.1700 BFGS: 160 18:22:49 -311.521164 0.1730 BFGS: 161 18:22:49 -311.550092 0.1758 BFGS: 162 18:22:49 -311.579179 0.1782 BFGS: 163 18:22:49 -311.608324 0.1809 BFGS: 164 18:22:49 -311.637420 0.1833 BFGS: 165 18:22:49 -311.666446 0.1847 BFGS: 166 18:22:49 -311.695205 0.1856 BFGS: 167 18:22:49 -311.723118 0.1853 BFGS: 168 18:22:49 -311.750281 0.1844 BFGS: 169 18:22:49 -311.776684 0.1895 BFGS: 170 18:22:49 -311.802424 0.1986 BFGS: 171 18:22:49 -311.827247 0.2080 BFGS: 172 18:22:49 -311.851196 0.2157 BFGS: 173 18:22:49 -311.874124 0.2226 BFGS: 174 18:22:49 -311.896349 0.2286 BFGS: 175 18:22:49 -311.917721 0.2370 BFGS: 176 18:22:49 -311.938419 0.2444 BFGS: 177 18:22:49 -311.958457 0.2507 BFGS: 178 18:22:49 -311.978080 0.2554 BFGS: 179 18:22:49 -311.996974 0.2598 BFGS: 180 18:22:50 -312.015456 0.2629 BFGS: 181 18:22:50 -312.033258 0.2656 BFGS: 182 18:22:50 -312.050620 0.2674 BFGS: 183 18:22:50 -312.067508 0.2688 BFGS: 184 18:22:50 -312.084152 0.2691 BFGS: 185 18:22:50 -312.100406 0.2691 BFGS: 186 18:22:50 -312.116468 0.2682 BFGS: 187 18:22:50 -312.132079 0.2679 BFGS: 188 18:22:50 -312.147496 0.2664 BFGS: 189 18:22:50 -312.162437 0.2658 BFGS: 190 18:22:50 -312.177244 0.2639 BFGS: 191 18:22:50 -312.191642 0.2630 BFGS: 192 18:22:50 -312.205699 0.2614 BFGS: 193 18:22:50 -312.219309 0.2605 BFGS: 194 18:22:50 -312.232599 0.2587 BFGS: 195 18:22:50 -312.245608 0.2571 BFGS: 196 18:22:50 -312.258236 0.2558 BFGS: 197 18:22:50 -312.270765 0.2539 BFGS: 198 18:22:50 -312.282726 0.2523 BFGS: 199 18:22:50 -312.294733 0.2493 BFGS: 200 18:22:50 -312.306037 0.2471 BFGS: 201 18:22:50 -312.317388 0.2426 BFGS: 202 18:22:50 -312.328095 0.2398 BFGS: 203 18:22:50 -312.338842 0.2354 BFGS: 204 18:22:50 -312.348951 0.2324 BFGS: 205 18:22:50 -312.358984 0.2287 BFGS: 206 18:22:50 -312.368309 0.2243 BFGS: 207 18:22:50 -312.377832 0.2193 BFGS: 208 18:22:50 -312.386999 0.2133 BFGS: 209 18:22:50 -312.396485 0.2088 BFGS: 210 18:22:50 -312.405538 0.2028 BFGS: 211 18:22:50 -312.414803 0.1998 BFGS: 212 18:22:50 -312.423906 0.1957 BFGS: 213 18:22:50 -312.432886 0.1980 BFGS: 214 18:22:50 -312.441143 0.2002 BFGS: 215 18:22:50 -312.448487 0.2107 BFGS: 216 18:22:50 -312.455527 0.2169 BFGS: 217 18:22:50 -312.461931 0.2324 BFGS: 218 18:22:50 -312.468045 0.2443 BFGS: 219 18:22:50 -312.474050 0.2693 BFGS: 220 18:22:50 -312.481010 0.2840 BFGS: 221 18:22:50 -312.488924 0.3230 BFGS: 222 18:22:50 -312.494714 0.3166 BFGS: 223 18:22:50 -312.499773 0.3310 BFGS: 224 18:22:50 -312.505240 0.3342 BFGS: 225 18:22:50 -312.511219 0.3476 BFGS: 226 18:22:50 -312.517663 0.3634 BFGS: 227 18:22:50 -312.524752 0.3843 BFGS: 228 18:22:50 -312.531296 0.4031 BFGS: 229 18:22:50 -312.537267 0.4195 BFGS: 230 18:22:50 -312.542879 0.4345 BFGS: 231 18:22:50 -312.548271 0.4489 BFGS: 232 18:22:50 -312.553714 0.4619 BFGS: 233 18:22:50 -312.559001 0.4753 BFGS: 234 18:22:50 -312.564248 0.4882 BFGS: 235 18:22:50 -312.569636 0.5001 BFGS: 236 18:22:50 -312.575171 0.5111 BFGS: 237 18:22:50 -312.580667 0.5217 BFGS: 238 18:22:50 -312.586185 0.5306 BFGS: 239 18:22:50 -312.592166 0.5375 BFGS: 240 18:22:50 -312.598183 0.5452 BFGS: 241 18:22:50 -312.604236 0.5530 BFGS: 242 18:22:50 -312.610443 0.5606 BFGS: 243 18:22:50 -312.616804 0.5678 BFGS: 244 18:22:50 -312.623842 0.5735 BFGS: 245 18:22:50 -312.631571 0.5776 BFGS: 246 18:22:50 -312.639389 0.5819 BFGS: 247 18:22:50 -312.647326 0.5859 BFGS: 248 18:22:50 -312.655421 0.5896 BFGS: 249 18:22:50 -312.663901 0.5922 BFGS: 250 18:22:50 -312.672721 0.5945 BFGS: 251 18:22:50 -312.681751 0.5965 BFGS: 252 18:22:50 -312.690711 0.5989 BFGS: 253 18:22:50 -312.699593 0.6011 BFGS: 254 18:22:50 -312.708377 0.6024 BFGS: 255 18:22:50 -312.717096 0.6031 BFGS: 256 18:22:50 -312.725701 0.6031 BFGS: 257 18:22:50 -312.734253 0.6024 BFGS: 258 18:22:50 -312.742704 0.6011 BFGS: 259 18:22:50 -312.751010 0.5992 BFGS: 260 18:22:50 -312.759083 0.5971 BFGS: 261 18:22:50 -312.766946 0.5942 BFGS: 262 18:22:50 -312.774677 0.5906 BFGS: 263 18:22:50 -312.781914 0.5883 BFGS: 264 18:22:50 -312.788818 0.5865 BFGS: 265 18:22:50 -312.795474 0.5847 BFGS: 266 18:22:50 -312.801887 0.5830 BFGS: 267 18:22:50 -312.808133 0.5808 BFGS: 268 18:22:50 -312.814081 0.5784 BFGS: 269 18:22:50 -312.820035 0.5751 BFGS: 270 18:22:50 -312.825715 0.5821 BFGS: 271 18:22:50 -312.831198 0.5895 BFGS: 272 18:22:50 -312.836440 0.5980 BFGS: 273 18:22:50 -312.841241 0.6052 BFGS: 274 18:22:50 -312.845485 0.6141 BFGS: 275 18:22:50 -312.849124 0.6212 BFGS: 276 18:22:50 -312.852165 0.6307 BFGS: 277 18:22:50 -312.854693 0.6406 BFGS: 278 18:22:50 -312.856678 0.6527 BFGS: 279 18:22:50 -312.858075 0.6732 BFGS: 280 18:22:50 -312.858660 0.6823 BFGS: 281 18:22:50 -312.859247 0.6950 BFGS: 282 18:22:50 -312.859355 0.7023 BFGS: 283 18:22:50 -312.859531 0.6985 BFGS: 284 18:22:50 -312.859694 0.7018 BFGS: 285 18:22:50 -312.860204 0.6997 BFGS: 286 18:22:50 -312.861469 0.6969 BFGS: 287 18:22:50 -312.864638 0.6907 BFGS: 288 18:22:50 -312.871847 0.6786 BFGS: 289 18:22:50 -312.882771 0.6651 BFGS: 290 18:22:50 -312.893869 0.6587 BFGS: 291 18:22:50 -312.905821 0.6728 BFGS: 292 18:22:50 -312.918848 0.6809 BFGS: 293 18:22:50 -312.933139 0.6842 BFGS: 294 18:22:50 -312.948613 0.6838 BFGS: 295 18:22:50 -312.965107 0.6804 BFGS: 296 18:22:50 -312.983370 0.6735 BFGS: 297 18:22:50 -313.003196 0.6633 BFGS: 298 18:22:50 -313.024036 0.6511 BFGS: 299 18:22:50 -313.045958 0.6363 BFGS: 300 18:22:51 -313.068665 0.6197 BFGS: 301 18:22:51 -313.092050 0.6015 BFGS: 302 18:22:51 -313.115832 0.5816 BFGS: 303 18:22:51 -313.139934 0.5594 BFGS: 304 18:22:51 -313.164508 0.5349 BFGS: 305 18:22:51 -313.189302 0.5077 BFGS: 306 18:22:51 -313.214511 0.4768 BFGS: 307 18:22:51 -313.239553 0.4428 BFGS: 308 18:22:51 -313.264290 0.4054 BFGS: 309 18:22:51 -313.287537 0.3657 BFGS: 310 18:22:51 -313.308400 0.3248 BFGS: 311 18:22:51 -313.326563 0.2836 BFGS: 312 18:22:51 -313.342241 0.2410 BFGS: 313 18:22:51 -313.355474 0.1962 BFGS: 314 18:22:51 -313.366311 0.1474 BFGS: 315 18:22:51 -313.374198 0.0941 BFGS: 316 18:22:51 -313.378545 0.0392 BFGS: 317 18:22:51 -313.379273 0.0278 BFGS: 318 18:22:51 -313.379763 0.0207 BFGS: 319 18:22:51 -313.380283 0.0105 BFGS: 320 18:22:51 -313.380399 0.0043 BFGS: 321 18:22:51 -313.380415 0.0020 BFGS: 322 18:22:51 -313.380417 0.0013 BFGS: 323 18:22:51 -313.380417 0.0005 BFGS: 324 18:22:51 -313.380417 0.0002 BFGS: 325 18:22:51 -313.380417 0.0001 BFGS: 326 18:22:51 -313.380417 0.0001 BFGS: 327 18:22:51 -313.380417 0.0000 BFGS: 328 18:22:51 -313.380417 0.0000 BFGS: 329 18:22:51 -313.380417 0.0000 BFGS: 330 18:22:51 -313.380417 0.0000 BFGS: 331 18:22:51 -313.380417 0.0000 BFGS: 332 18:22:51 -313.380417 0.0000 BFGS: 333 18:22:51 -313.380417 0.0000 BFGS: 334 18:22:51 -313.380417 0.0000 BFGS: 335 18:22:51 -313.380417 0.0000 BFGS: 336 18:22:51 -313.380417 0.0000 BFGS: 337 18:22:51 -313.380417 0.0000 BFGS: 338 18:22:51 -313.380417 0.0000 Minimization converged after 338 steps. Maximum force component: 8.426303776259986e-09 eV/Angstrom Maximum stress component: 1.385119314450296e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.50761570e-01 8.48627920e-01 9.82818256e-01] [5.49238430e-01 1.51372080e-01 4.82818256e-01] [6.51372080e-01 9.50761570e-01 2.32818256e-01] [3.48627920e-01 4.92384297e-02 7.32818256e-01] [4.92384297e-02 3.48627920e-01 2.67181744e-01] [9.50761570e-01 6.51372080e-01 7.67181744e-01] [8.48627920e-01 4.50761570e-01 1.71817444e-02] [1.51372080e-01 5.49238430e-01 5.17181744e-01] [1.65026198e-01 9.18493576e-01 5.02012839e-02] [8.34973802e-01 8.15064238e-02 5.50201284e-01] [5.81506424e-01 6.65026198e-01 3.00201284e-01] [4.18493576e-01 3.34973802e-01 8.00201284e-01] [3.34973802e-01 4.18493576e-01 1.99798716e-01] [6.65026198e-01 5.81506424e-01 6.99798716e-01] [9.18493576e-01 1.65026198e-01 9.49798716e-01] [8.15064238e-02 8.34973802e-01 4.49798716e-01] [3.49276363e-01 1.43137886e-01 6.37385812e-02] [6.50723637e-01 8.56862114e-01 5.63738581e-01] [3.56862114e-01 8.49276363e-01 3.13738581e-01] [6.43137886e-01 1.50723637e-01 8.13738581e-01] [1.50723637e-01 6.43137886e-01 1.86261419e-01] [8.49276363e-01 3.56862114e-01 6.86261419e-01] [1.43137886e-01 3.49276363e-01 9.36261419e-01] [8.56862114e-01 6.50723637e-01 4.36261419e-01] [3.22311875e-01 3.22311875e-01 3.01774746e-32] [6.77688125e-01 6.77688125e-01 5.00000000e-01] [1.77688125e-01 8.22311875e-01 2.50000000e-01] [8.22311875e-01 1.77688125e-01 7.50000000e-01] [3.20136102e-01 9.81904717e-01 9.45077563e-01] [6.79863898e-01 1.80952833e-02 4.45077563e-01] [5.18095283e-01 8.20136102e-01 1.95077563e-01] [4.81904717e-01 1.79863898e-01 6.95077563e-01] [1.79863898e-01 4.81904717e-01 3.04922437e-01] [8.20136102e-01 5.18095283e-01 8.04922437e-01] [9.81904717e-01 3.20136102e-01 5.49224371e-02] [1.80952833e-02 6.79863898e-01 5.54922437e-01]] cellpar = Cell([[8.620351980546577, 1.0653399228957564e-35, 8.536359761809571e-37], [-1.359322030841547e-35, 8.620351980546546, 2.8101591659402866e-17], [-3.703641060088941e-36, 3.274417709347294e-17, 6.9436286782944325]]) forces = [[ 7.28479880e-10 8.86818890e-10 1.77676505e-09] [-7.28479880e-10 -8.86818890e-10 1.77676505e-09] [-8.86818890e-10 7.28479880e-10 1.77676505e-09] [ 8.86818890e-10 -7.28479880e-10 1.77676505e-09] [-7.28479880e-10 8.86818890e-10 -1.77676505e-09] [ 7.28479880e-10 -8.86818890e-10 -1.77676505e-09] [ 8.86818890e-10 7.28479880e-10 -1.77676505e-09] [-8.86818890e-10 -7.28479880e-10 -1.77676505e-09] [-2.72081356e-09 -8.27400215e-09 -4.15534959e-09] [ 2.72081356e-09 8.27400215e-09 -4.15534959e-09] [ 8.27400215e-09 -2.72081356e-09 -4.15534959e-09] [-8.27400215e-09 2.72081356e-09 -4.15534959e-09] [ 2.72081356e-09 -8.27400215e-09 4.15534959e-09] [-2.72081356e-09 8.27400215e-09 4.15534959e-09] [-8.27400215e-09 -2.72081356e-09 4.15534959e-09] [ 8.27400215e-09 2.72081356e-09 4.15534959e-09] [-7.60163399e-10 -2.85207613e-09 6.14997665e-09] [ 7.60163399e-10 2.85207613e-09 6.14997665e-09] [ 2.85207613e-09 -7.60163399e-10 6.14997665e-09] [-2.85207613e-09 7.60163399e-10 6.14997665e-09] [ 7.60163399e-10 -2.85207613e-09 -6.14997665e-09] [-7.60163399e-10 2.85207613e-09 -6.14997665e-09] [-2.85207613e-09 -7.60163399e-10 -6.14997665e-09] [ 2.85207613e-09 7.60163399e-10 -6.14997665e-09] [ 4.79853909e-09 4.79853909e-09 1.56412762e-26] [-4.79853909e-09 -4.79853909e-09 -1.56455555e-26] [-4.79853909e-09 4.79853909e-09 1.56428167e-26] [ 4.79853909e-09 -4.79853909e-09 -1.56373392e-26] [-1.81033729e-09 8.42630378e-09 -1.60205608e-09] [ 1.81033729e-09 -8.42630378e-09 -1.60205608e-09] [-8.42630378e-09 -1.81033729e-09 -1.60205608e-09] [ 8.42630378e-09 1.81033729e-09 -1.60205608e-09] [ 1.81033729e-09 8.42630378e-09 1.60205608e-09] [-1.81033729e-09 -8.42630378e-09 1.60205608e-09] [ 8.42630378e-09 -1.81033729e-09 1.60205608e-09] [-8.42630378e-09 1.81033729e-09 1.60205608e-09]] stress = [ 2.41091809e-12 2.41091809e-12 -1.38511931e-10 -2.80323729e-26 -2.63583938e-32 -5.28353824e-48] energy per atom = -8.70501159663741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0