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 17:25:33 -308.459371 2.441645 BFGS: 1 17:25:33 -309.418456 1.335172 BFGS: 2 17:25:33 -309.722762 0.384113 BFGS: 3 17:25:33 -309.761889 0.282539 BFGS: 4 17:25:33 -309.826987 0.290298 BFGS: 5 17:25:33 -309.837422 0.310919 BFGS: 6 17:25:34 -309.856832 0.340996 BFGS: 7 17:25:34 -309.885207 0.356850 BFGS: 8 17:25:34 -309.918046 0.346157 BFGS: 9 17:25:34 -309.950562 0.317826 BFGS: 10 17:25:34 -309.981688 0.279358 BFGS: 11 17:25:34 -310.010446 0.235615 BFGS: 12 17:25:34 -310.036840 0.218476 BFGS: 13 17:25:35 -310.061560 0.232311 BFGS: 14 17:25:35 -310.085445 0.252579 BFGS: 15 17:25:35 -310.109220 0.259949 BFGS: 16 17:25:35 -310.133207 0.257490 BFGS: 17 17:25:35 -310.157559 0.248365 BFGS: 18 17:25:35 -310.182471 0.235039 BFGS: 19 17:25:35 -310.207902 0.249438 BFGS: 20 17:25:36 -310.233782 0.272544 BFGS: 21 17:25:36 -310.259883 0.287361 BFGS: 22 17:25:36 -310.286102 0.294099 BFGS: 23 17:25:36 -310.311846 0.292245 BFGS: 24 17:25:37 -310.337015 0.281033 BFGS: 25 17:25:37 -310.361258 0.259166 BFGS: 26 17:25:37 -310.383671 0.225811 BFGS: 27 17:25:37 -310.402966 0.199875 BFGS: 28 17:25:38 -310.417977 0.202276 BFGS: 29 17:25:38 -310.425346 0.193503 BFGS: 30 17:25:38 -310.428295 0.179977 BFGS: 31 17:25:38 -310.434316 0.141245 BFGS: 32 17:25:39 -310.437674 0.122190 BFGS: 33 17:25:39 -310.443548 0.101171 BFGS: 34 17:25:39 -310.452184 0.119646 BFGS: 35 17:25:39 -310.465150 0.143673 BFGS: 36 17:25:39 -310.481943 0.152475 BFGS: 37 17:25:39 -310.496676 0.136432 BFGS: 38 17:25:40 -310.508441 0.143453 BFGS: 39 17:25:40 -310.515003 0.132170 BFGS: 40 17:25:40 -310.522913 0.098938 BFGS: 41 17:25:40 -310.530096 0.115731 BFGS: 42 17:25:40 -310.537608 0.109738 BFGS: 43 17:25:41 -310.543838 0.081076 BFGS: 44 17:25:41 -310.548602 0.065565 BFGS: 45 17:25:41 -310.550283 0.066794 BFGS: 46 17:25:42 -310.551175 0.066086 BFGS: 47 17:25:42 -310.551665 0.063729 BFGS: 48 17:25:42 -310.552438 0.061286 BFGS: 49 17:25:42 -310.553730 0.053839 BFGS: 50 17:25:42 -310.555963 0.061287 BFGS: 51 17:25:42 -310.558493 0.058024 BFGS: 52 17:25:42 -310.559982 0.033020 BFGS: 53 17:25:42 -310.560362 0.015674 BFGS: 54 17:25:42 -310.560448 0.013158 BFGS: 55 17:25:43 -310.560540 0.012875 BFGS: 56 17:25:43 -310.560775 0.020789 BFGS: 57 17:25:43 -310.561332 0.036367 BFGS: 58 17:25:43 -310.562747 0.062275 BFGS: 59 17:25:43 -310.566130 0.097871 BFGS: 60 17:25:43 -310.571279 0.125469 BFGS: 61 17:25:43 -310.576824 0.131020 BFGS: 62 17:25:43 -310.581665 0.129065 BFGS: 63 17:25:43 -310.586484 0.126478 BFGS: 64 17:25:43 -310.591123 0.128034 BFGS: 65 17:25:43 -310.595920 0.128847 BFGS: 66 17:25:44 -310.600903 0.126980 BFGS: 67 17:25:44 -310.605769 0.127056 BFGS: 68 17:25:44 -310.610744 0.124940 BFGS: 69 17:25:44 -310.615432 0.131738 BFGS: 70 17:25:44 -310.620316 0.137849 BFGS: 71 17:25:44 -310.625294 0.145354 BFGS: 72 17:25:44 -310.630389 0.153317 BFGS: 73 17:25:44 -310.635586 0.161589 BFGS: 74 17:25:44 -310.640887 0.168630 BFGS: 75 17:25:44 -310.646208 0.175778 BFGS: 76 17:25:44 -310.651536 0.183183 BFGS: 77 17:25:44 -310.656874 0.190700 BFGS: 78 17:25:44 -310.662217 0.198331 BFGS: 79 17:25:44 -310.667534 0.206171 BFGS: 80 17:25:45 -310.672912 0.211220 BFGS: 81 17:25:45 -310.678096 0.218738 BFGS: 82 17:25:45 -310.683359 0.223270 BFGS: 83 17:25:45 -310.688416 0.232055 BFGS: 84 17:25:45 -310.693671 0.236084 BFGS: 85 17:25:45 -310.698686 0.243703 BFGS: 86 17:25:45 -310.703868 0.246268 BFGS: 87 17:25:45 -310.708817 0.253560 BFGS: 88 17:25:45 -310.713849 0.259108 BFGS: 89 17:25:45 -310.718824 0.265106 BFGS: 90 17:25:45 -310.723887 0.267940 BFGS: 91 17:25:45 -310.728847 0.273450 BFGS: 92 17:25:46 -310.733837 0.276313 BFGS: 93 17:25:46 -310.738806 0.281038 BFGS: 94 17:25:46 -310.743806 0.284783 BFGS: 95 17:25:46 -310.748828 0.288953 BFGS: 96 17:25:46 -310.753768 0.290240 BFGS: 97 17:25:46 -310.758712 0.288629 BFGS: 98 17:25:46 -310.763411 0.289261 BFGS: 99 17:25:46 -310.768190 0.285709 BFGS: 100 17:25:46 -310.772691 0.285797 BFGS: 101 17:25:46 -310.777333 0.280349 BFGS: 102 17:25:46 -310.781645 0.279198 BFGS: 103 17:25:47 -310.786126 0.273231 BFGS: 104 17:25:47 -310.790390 0.270336 BFGS: 105 17:25:47 -310.794788 0.264464 BFGS: 106 17:25:47 -310.799073 0.259564 BFGS: 107 17:25:47 -310.803446 0.253658 BFGS: 108 17:25:47 -310.807780 0.248899 BFGS: 109 17:25:47 -310.812178 0.243164 BFGS: 110 17:25:48 -310.816580 0.237317 BFGS: 111 17:25:48 -310.821095 0.230614 BFGS: 112 17:25:48 -310.825625 0.224267 BFGS: 113 17:25:48 -310.830298 0.217319 BFGS: 114 17:25:49 -310.834869 0.211425 BFGS: 115 17:25:49 -310.839599 0.204509 BFGS: 116 17:25:49 -310.844200 0.198761 BFGS: 117 17:25:49 -310.848999 0.192347 BFGS: 118 17:25:49 -310.853711 0.185889 BFGS: 119 17:25:49 -310.858752 0.179848 BFGS: 120 17:25:49 -310.863823 0.175053 BFGS: 121 17:25:50 -310.868929 0.168118 BFGS: 122 17:25:50 -310.874156 0.163610 BFGS: 123 17:25:50 -310.879534 0.156078 BFGS: 124 17:25:50 -310.885876 0.145600 BFGS: 125 17:25:51 -310.892096 0.142714 BFGS: 126 17:25:51 -310.898702 0.144647 BFGS: 127 17:25:51 -310.905857 0.146640 BFGS: 128 17:25:51 -310.913624 0.147632 BFGS: 129 17:25:51 -310.922176 0.147187 BFGS: 130 17:25:52 -310.931677 0.145075 BFGS: 131 17:25:52 -310.941790 0.139926 BFGS: 132 17:25:52 -310.952125 0.132178 BFGS: 133 17:25:53 -310.962851 0.124024 BFGS: 134 17:25:53 -310.973998 0.115289 BFGS: 135 17:25:53 -310.985622 0.106409 BFGS: 136 17:25:54 -310.997948 0.098369 BFGS: 137 17:25:55 -311.011064 0.091451 BFGS: 138 17:25:55 -311.024940 0.086173 BFGS: 139 17:25:55 -311.039530 0.082273 BFGS: 140 17:25:56 -311.054726 0.083115 BFGS: 141 17:25:56 -311.070560 0.088776 BFGS: 142 17:25:56 -311.087368 0.094563 BFGS: 143 17:25:56 -311.105285 0.101051 BFGS: 144 17:25:56 -311.124408 0.106899 BFGS: 145 17:25:57 -311.144565 0.112022 BFGS: 146 17:25:57 -311.165337 0.116303 BFGS: 147 17:25:57 -311.186596 0.120409 BFGS: 148 17:25:57 -311.208523 0.125584 BFGS: 149 17:25:57 -311.231261 0.130983 BFGS: 150 17:25:57 -311.254786 0.134881 BFGS: 151 17:25:58 -311.278825 0.139019 BFGS: 152 17:25:58 -311.303570 0.143460 BFGS: 153 17:25:58 -311.328819 0.147581 BFGS: 154 17:25:58 -311.354780 0.151933 BFGS: 155 17:25:58 -311.381454 0.155717 BFGS: 156 17:25:58 -311.408610 0.159423 BFGS: 157 17:25:59 -311.436237 0.163263 BFGS: 158 17:25:59 -311.464195 0.166599 BFGS: 159 17:26:00 -311.492526 0.169970 BFGS: 160 17:26:00 -311.521164 0.172999 BFGS: 161 17:26:00 -311.550092 0.175838 BFGS: 162 17:26:01 -311.579179 0.178245 BFGS: 163 17:26:01 -311.608324 0.180859 BFGS: 164 17:26:01 -311.637420 0.183259 BFGS: 165 17:26:02 -311.666446 0.184743 BFGS: 166 17:26:02 -311.695205 0.185603 BFGS: 167 17:26:02 -311.723118 0.185303 BFGS: 168 17:26:02 -311.750281 0.184440 BFGS: 169 17:26:02 -311.776684 0.189466 BFGS: 170 17:26:03 -311.802424 0.198645 BFGS: 171 17:26:03 -311.827247 0.208027 BFGS: 172 17:26:03 -311.851196 0.215661 BFGS: 173 17:26:03 -311.874124 0.222644 BFGS: 174 17:26:04 -311.896349 0.228552 BFGS: 175 17:26:04 -311.917721 0.237035 BFGS: 176 17:26:04 -311.938419 0.244420 BFGS: 177 17:26:04 -311.958457 0.250656 BFGS: 178 17:26:04 -311.978080 0.255425 BFGS: 179 17:26:04 -311.996974 0.259799 BFGS: 180 17:26:04 -312.015456 0.262931 BFGS: 181 17:26:05 -312.033258 0.265599 BFGS: 182 17:26:05 -312.050620 0.267377 BFGS: 183 17:26:05 -312.067508 0.268775 BFGS: 184 17:26:05 -312.084152 0.269051 BFGS: 185 17:26:05 -312.100406 0.269104 BFGS: 186 17:26:05 -312.116468 0.268236 BFGS: 187 17:26:05 -312.132079 0.267932 BFGS: 188 17:26:05 -312.147496 0.266363 BFGS: 189 17:26:05 -312.162437 0.265778 BFGS: 190 17:26:05 -312.177244 0.263887 BFGS: 191 17:26:06 -312.191642 0.262984 BFGS: 192 17:26:06 -312.205699 0.261440 BFGS: 193 17:26:06 -312.219310 0.260451 BFGS: 194 17:26:06 -312.232599 0.258689 BFGS: 195 17:26:06 -312.245608 0.257136 BFGS: 196 17:26:06 -312.258236 0.255812 BFGS: 197 17:26:06 -312.270765 0.253933 BFGS: 198 17:26:06 -312.282726 0.252320 BFGS: 199 17:26:06 -312.294733 0.249260 BFGS: 200 17:26:07 -312.306037 0.247085 BFGS: 201 17:26:07 -312.317388 0.242564 BFGS: 202 17:26:07 -312.328095 0.239752 BFGS: 203 17:26:07 -312.338842 0.235370 BFGS: 204 17:26:07 -312.348951 0.232442 BFGS: 205 17:26:07 -312.358984 0.228698 BFGS: 206 17:26:07 -312.368309 0.224350 BFGS: 207 17:26:07 -312.377832 0.219319 BFGS: 208 17:26:07 -312.386999 0.213318 BFGS: 209 17:26:07 -312.396485 0.208774 BFGS: 210 17:26:07 -312.405538 0.202839 BFGS: 211 17:26:07 -312.414803 0.199777 BFGS: 212 17:26:07 -312.423906 0.195685 BFGS: 213 17:26:07 -312.432886 0.198019 BFGS: 214 17:26:07 -312.441143 0.200236 BFGS: 215 17:26:07 -312.448487 0.210689 BFGS: 216 17:26:07 -312.455527 0.216939 BFGS: 217 17:26:07 -312.461931 0.232396 BFGS: 218 17:26:07 -312.468045 0.244312 BFGS: 219 17:26:08 -312.474051 0.269281 BFGS: 220 17:26:08 -312.481010 0.284044 BFGS: 221 17:26:08 -312.488924 0.322979 BFGS: 222 17:26:08 -312.494714 0.316644 BFGS: 223 17:26:08 -312.499773 0.330952 BFGS: 224 17:26:08 -312.505240 0.334184 BFGS: 225 17:26:08 -312.511219 0.347615 BFGS: 226 17:26:08 -312.517663 0.363384 BFGS: 227 17:26:08 -312.524752 0.384299 BFGS: 228 17:26:08 -312.531296 0.403095 BFGS: 229 17:26:08 -312.537268 0.419466 BFGS: 230 17:26:08 -312.542879 0.434477 BFGS: 231 17:26:08 -312.548271 0.448867 BFGS: 232 17:26:08 -312.553714 0.461920 BFGS: 233 17:26:08 -312.559002 0.475266 BFGS: 234 17:26:08 -312.564248 0.488174 BFGS: 235 17:26:08 -312.569636 0.500142 BFGS: 236 17:26:08 -312.575171 0.511137 BFGS: 237 17:26:09 -312.580668 0.521691 BFGS: 238 17:26:09 -312.586185 0.530638 BFGS: 239 17:26:09 -312.592166 0.537465 BFGS: 240 17:26:09 -312.598183 0.545188 BFGS: 241 17:26:09 -312.604236 0.553006 BFGS: 242 17:26:09 -312.610443 0.560584 BFGS: 243 17:26:09 -312.616804 0.567809 BFGS: 244 17:26:09 -312.623842 0.573539 BFGS: 245 17:26:09 -312.631571 0.577607 BFGS: 246 17:26:09 -312.639389 0.581881 BFGS: 247 17:26:09 -312.647326 0.585938 BFGS: 248 17:26:09 -312.655421 0.589557 BFGS: 249 17:26:09 -312.663901 0.592153 BFGS: 250 17:26:09 -312.672722 0.594511 BFGS: 251 17:26:09 -312.681752 0.596542 BFGS: 252 17:26:10 -312.690711 0.598914 BFGS: 253 17:26:10 -312.699593 0.601067 BFGS: 254 17:26:10 -312.708377 0.602425 BFGS: 255 17:26:10 -312.717096 0.603080 BFGS: 256 17:26:10 -312.725701 0.603108 BFGS: 257 17:26:10 -312.734254 0.602375 BFGS: 258 17:26:10 -312.742704 0.601106 BFGS: 259 17:26:10 -312.751011 0.599203 BFGS: 260 17:26:10 -312.759083 0.597051 BFGS: 261 17:26:10 -312.766947 0.594201 BFGS: 262 17:26:10 -312.774677 0.590578 BFGS: 263 17:26:10 -312.781914 0.588295 BFGS: 264 17:26:10 -312.788819 0.586526 BFGS: 265 17:26:10 -312.795474 0.584691 BFGS: 266 17:26:10 -312.801887 0.582989 BFGS: 267 17:26:10 -312.808133 0.580840 BFGS: 268 17:26:10 -312.814081 0.578361 BFGS: 269 17:26:10 -312.820035 0.575107 BFGS: 270 17:26:10 -312.825715 0.582104 BFGS: 271 17:26:10 -312.831198 0.589477 BFGS: 272 17:26:11 -312.836440 0.598020 BFGS: 273 17:26:11 -312.841241 0.605174 BFGS: 274 17:26:11 -312.845485 0.614096 BFGS: 275 17:26:11 -312.849125 0.621249 BFGS: 276 17:26:11 -312.852165 0.630726 BFGS: 277 17:26:11 -312.854694 0.640577 BFGS: 278 17:26:11 -312.856678 0.652684 BFGS: 279 17:26:11 -312.858075 0.673208 BFGS: 280 17:26:11 -312.858660 0.682269 BFGS: 281 17:26:11 -312.859247 0.695020 BFGS: 282 17:26:11 -312.859355 0.702289 BFGS: 283 17:26:11 -312.859532 0.698486 BFGS: 284 17:26:11 -312.859694 0.701774 BFGS: 285 17:26:11 -312.860205 0.699693 BFGS: 286 17:26:11 -312.861470 0.696888 BFGS: 287 17:26:11 -312.864642 0.690684 BFGS: 288 17:26:11 -312.871858 0.678591 BFGS: 289 17:26:11 -312.882791 0.665052 BFGS: 290 17:26:11 -312.893899 0.658728 BFGS: 291 17:26:11 -312.905860 0.672881 BFGS: 292 17:26:11 -312.918895 0.680942 BFGS: 293 17:26:12 -312.933194 0.684201 BFGS: 294 17:26:12 -312.948675 0.683863 BFGS: 295 17:26:12 -312.965176 0.680470 BFGS: 296 17:26:12 -312.983446 0.673495 BFGS: 297 17:26:12 -313.003277 0.663362 BFGS: 298 17:26:12 -313.024124 0.651113 BFGS: 299 17:26:12 -313.046049 0.636363 BFGS: 300 17:26:12 -313.068761 0.619754 BFGS: 301 17:26:12 -313.092151 0.601537 BFGS: 302 17:26:12 -313.115938 0.581612 BFGS: 303 17:26:12 -313.140041 0.559439 BFGS: 304 17:26:12 -313.164618 0.534899 BFGS: 305 17:26:12 -313.189410 0.507637 BFGS: 306 17:26:12 -313.214617 0.476707 BFGS: 307 17:26:12 -313.239655 0.442771 BFGS: 308 17:26:12 -313.264387 0.405371 BFGS: 309 17:26:12 -313.287628 0.365577 BFGS: 310 17:26:12 -313.308482 0.324711 BFGS: 311 17:26:12 -313.326635 0.283466 BFGS: 312 17:26:12 -313.342305 0.240834 BFGS: 313 17:26:12 -313.355528 0.196068 BFGS: 314 17:26:12 -313.366354 0.147233 BFGS: 315 17:26:13 -313.374228 0.093837 BFGS: 316 17:26:13 -313.378557 0.039000 BFGS: 317 17:26:13 -313.379277 0.027797 BFGS: 318 17:26:13 -313.379768 0.020628 BFGS: 319 17:26:13 -313.380284 0.010541 BFGS: 320 17:26:13 -313.380399 0.004289 BFGS: 321 17:26:13 -313.380415 0.002000 BFGS: 322 17:26:13 -313.380417 0.001274 BFGS: 323 17:26:13 -313.380417 0.000481 BFGS: 324 17:26:13 -313.380417 0.000207 BFGS: 325 17:26:13 -313.380417 0.000143 BFGS: 326 17:26:13 -313.380417 0.000074 BFGS: 327 17:26:13 -313.380417 0.000025 BFGS: 328 17:26:13 -313.380417 0.000009 BFGS: 329 17:26:13 -313.380417 0.000005 BFGS: 330 17:26:13 -313.380417 0.000002 BFGS: 331 17:26:13 -313.380417 0.000001 BFGS: 332 17:26:13 -313.380417 0.000000 BFGS: 333 17:26:13 -313.380417 0.000000 BFGS: 334 17:26:13 -313.380417 0.000000 BFGS: 335 17:26:13 -313.380417 0.000000 BFGS: 336 17:26:13 -313.380417 0.000000 BFGS: 337 17:26:13 -313.380417 0.000000 BFGS: 338 17:26:14 -313.380417 0.000000 Minimization converged after 338 steps. Maximum force component: 8.351996939534614e-09 eV/Angstrom Maximum stress component: 1.3748677326217756e-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 = [[0.45076157 0.84862792 0.98281826] [0.54923843 0.15137208 0.48281826] [0.65137208 0.95076157 0.23281826] [0.34862792 0.04923843 0.73281826] [0.04923843 0.34862792 0.26718174] [0.95076157 0.65137208 0.76718174] [0.84862792 0.45076157 0.01718174] [0.15137208 0.54923843 0.51718174] [0.1650262 0.91849358 0.05020128] [0.8349738 0.08150642 0.55020128] [0.58150642 0.6650262 0.30020128] [0.41849358 0.3349738 0.80020128] [0.3349738 0.41849358 0.19979872] [0.6650262 0.58150642 0.69979872] [0.91849358 0.1650262 0.94979872] [0.08150642 0.8349738 0.44979872] [0.34927636 0.14313789 0.06373858] [0.65072364 0.85686211 0.56373858] [0.35686211 0.84927636 0.31373858] [0.64313789 0.15072364 0.81373858] [0.15072364 0.64313789 0.18626142] [0.84927636 0.35686211 0.68626142] [0.14313789 0.34927636 0.93626142] [0.85686211 0.65072364 0.43626142] [0.32231187 0.32231187 0. ] [0.67768813 0.67768813 0.5 ] [0.17768813 0.82231187 0.25 ] [0.82231187 0.17768813 0.75 ] [0.3201361 0.98190472 0.94507756] [0.6798639 0.01809528 0.44507756] [0.51809528 0.8201361 0.19507756] [0.48190472 0.1798639 0.69507756] [0.1798639 0.48190472 0.30492244] [0.8201361 0.51809528 0.80492244] [0.98190472 0.3201361 0.05492244] [0.01809528 0.6798639 0.55492244]] cellpar = Cell([[8.620351980539947, -1.6641622090141321e-35, -8.17675410142543e-38], [4.6725470958592383e-36, 8.620351980539896, -7.155093360786917e-18], [4.604473985557847e-37, -8.366187650285236e-18, 6.943628678303949]]) forces = [[ 6.74095091e-10 8.87026983e-10 1.76915157e-09] [-6.74095091e-10 -8.87026983e-10 1.76915157e-09] [-8.87026983e-10 6.74095091e-10 1.76915157e-09] [ 8.87026983e-10 -6.74095091e-10 1.76915157e-09] [-6.74095091e-10 8.87026983e-10 -1.76915157e-09] [ 6.74095091e-10 -8.87026983e-10 -1.76915157e-09] [ 8.87026983e-10 6.74095091e-10 -1.76915157e-09] [-8.87026983e-10 -6.74095091e-10 -1.76915157e-09] [-2.66964856e-09 -8.19706658e-09 -4.14007639e-09] [ 2.66964856e-09 8.19706658e-09 -4.14007639e-09] [ 8.19706658e-09 -2.66964856e-09 -4.14007639e-09] [-8.19706658e-09 2.66964856e-09 -4.14007639e-09] [ 2.66964856e-09 -8.19706658e-09 4.14007639e-09] [-2.66964856e-09 8.19706658e-09 4.14007639e-09] [-8.19706658e-09 -2.66964856e-09 4.14007639e-09] [ 8.19706658e-09 2.66964856e-09 4.14007639e-09] [-7.45178544e-10 -2.82999369e-09 6.08807803e-09] [ 7.45178544e-10 2.82999369e-09 6.08807803e-09] [ 2.82999369e-09 -7.45178544e-10 6.08807803e-09] [-2.82999369e-09 7.45178544e-10 6.08807803e-09] [ 7.45178544e-10 -2.82999369e-09 -6.08807803e-09] [-7.45178544e-10 2.82999369e-09 -6.08807803e-09] [-2.82999369e-09 -7.45178544e-10 -6.08807803e-09] [ 2.82999369e-09 7.45178544e-10 -6.08807803e-09] [ 4.73876706e-09 4.73876706e-09 -3.93465666e-27] [-4.73876706e-09 -4.73876706e-09 3.93328727e-27] [-4.73876706e-09 4.73876706e-09 -3.93328727e-27] [ 4.73876706e-09 -4.73876706e-09 3.93508460e-27] [-1.75234058e-09 8.35199694e-09 -1.59009884e-09] [ 1.75234058e-09 -8.35199694e-09 -1.59009884e-09] [-8.35199694e-09 -1.75234058e-09 -1.59009884e-09] [ 8.35199694e-09 1.75234058e-09 -1.59009884e-09] [ 1.75234058e-09 8.35199694e-09 1.59009884e-09] [-1.75234058e-09 -8.35199694e-09 1.59009884e-09] [ 8.35199694e-09 -1.75234058e-09 1.59009884e-09] [-8.35199694e-09 1.75234058e-09 1.59009884e-09]] stress = [ 2.76617001e-12 2.76617001e-12 -1.37486773e-10 7.28815110e-28 -3.80961160e-33 1.90849069e-50] energy per atom = -8.705011596637481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0