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 16:07:44 -308.459371 2.441645 BFGS: 1 16:07:45 -309.418456 1.335172 BFGS: 2 16:07:45 -309.722762 0.384113 BFGS: 3 16:07:46 -309.761889 0.282539 BFGS: 4 16:07:46 -309.826987 0.290298 BFGS: 5 16:07:47 -309.837422 0.310919 BFGS: 6 16:07:47 -309.856832 0.340996 BFGS: 7 16:07:47 -309.885207 0.356850 BFGS: 8 16:07:48 -309.918046 0.346157 BFGS: 9 16:07:48 -309.950562 0.317826 BFGS: 10 16:07:49 -309.981688 0.279358 BFGS: 11 16:07:49 -310.010446 0.235615 BFGS: 12 16:07:50 -310.036840 0.218476 BFGS: 13 16:07:50 -310.061560 0.232311 BFGS: 14 16:07:51 -310.085445 0.252579 BFGS: 15 16:07:51 -310.109220 0.259949 BFGS: 16 16:07:52 -310.133207 0.257490 BFGS: 17 16:07:52 -310.157559 0.248365 BFGS: 18 16:07:53 -310.182471 0.235039 BFGS: 19 16:07:53 -310.207902 0.249438 BFGS: 20 16:07:54 -310.233782 0.272544 BFGS: 21 16:07:54 -310.259883 0.287361 BFGS: 22 16:07:55 -310.286102 0.294099 BFGS: 23 16:07:56 -310.311846 0.292245 BFGS: 24 16:07:56 -310.337015 0.281033 BFGS: 25 16:07:57 -310.361258 0.259166 BFGS: 26 16:07:57 -310.383671 0.225811 BFGS: 27 16:07:58 -310.402966 0.199875 BFGS: 28 16:07:58 -310.417977 0.202276 BFGS: 29 16:07:59 -310.425346 0.193503 BFGS: 30 16:07:59 -310.428295 0.179977 BFGS: 31 16:07:59 -310.434316 0.141245 BFGS: 32 16:08:00 -310.437674 0.122190 BFGS: 33 16:08:00 -310.443548 0.101171 BFGS: 34 16:08:01 -310.452184 0.119646 BFGS: 35 16:08:01 -310.465150 0.143673 BFGS: 36 16:08:01 -310.481943 0.152475 BFGS: 37 16:08:02 -310.496676 0.136432 BFGS: 38 16:08:03 -310.508441 0.143453 BFGS: 39 16:08:03 -310.515003 0.132170 BFGS: 40 16:08:04 -310.522913 0.098938 BFGS: 41 16:08:05 -310.530096 0.115731 BFGS: 42 16:08:05 -310.537608 0.109738 BFGS: 43 16:08:06 -310.543838 0.081076 BFGS: 44 16:08:06 -310.548602 0.065565 BFGS: 45 16:08:07 -310.550283 0.066794 BFGS: 46 16:08:07 -310.551175 0.066086 BFGS: 47 16:08:08 -310.551665 0.063729 BFGS: 48 16:08:08 -310.552438 0.061286 BFGS: 49 16:08:08 -310.553730 0.053839 BFGS: 50 16:08:09 -310.555963 0.061287 BFGS: 51 16:08:10 -310.558493 0.058024 BFGS: 52 16:08:10 -310.559982 0.033020 BFGS: 53 16:08:10 -310.560362 0.015674 BFGS: 54 16:08:11 -310.560448 0.013158 BFGS: 55 16:08:11 -310.560540 0.012875 BFGS: 56 16:08:12 -310.560775 0.020789 BFGS: 57 16:08:13 -310.561332 0.036367 BFGS: 58 16:08:13 -310.562747 0.062275 BFGS: 59 16:08:14 -310.566130 0.097871 BFGS: 60 16:08:14 -310.571279 0.125469 BFGS: 61 16:08:15 -310.576824 0.131020 BFGS: 62 16:08:15 -310.581665 0.129065 BFGS: 63 16:08:16 -310.586484 0.126478 BFGS: 64 16:08:16 -310.591123 0.128034 BFGS: 65 16:08:17 -310.595920 0.128847 BFGS: 66 16:08:17 -310.600903 0.126980 BFGS: 67 16:08:17 -310.605769 0.127056 BFGS: 68 16:08:18 -310.610744 0.124940 BFGS: 69 16:08:18 -310.615432 0.131738 BFGS: 70 16:08:18 -310.620316 0.137849 BFGS: 71 16:08:19 -310.625294 0.145354 BFGS: 72 16:08:19 -310.630389 0.153317 BFGS: 73 16:08:20 -310.635586 0.161589 BFGS: 74 16:08:20 -310.640887 0.168630 BFGS: 75 16:08:20 -310.646208 0.175778 BFGS: 76 16:08:21 -310.651536 0.183183 BFGS: 77 16:08:21 -310.656874 0.190700 BFGS: 78 16:08:22 -310.662217 0.198331 BFGS: 79 16:08:22 -310.667534 0.206171 BFGS: 80 16:08:22 -310.672912 0.211220 BFGS: 81 16:08:23 -310.678096 0.218738 BFGS: 82 16:08:23 -310.683359 0.223270 BFGS: 83 16:08:23 -310.688416 0.232055 BFGS: 84 16:08:23 -310.693671 0.236084 BFGS: 85 16:08:24 -310.698686 0.243703 BFGS: 86 16:08:24 -310.703868 0.246268 BFGS: 87 16:08:24 -310.708817 0.253560 BFGS: 88 16:08:24 -310.713849 0.259108 BFGS: 89 16:08:25 -310.718824 0.265106 BFGS: 90 16:08:25 -310.723887 0.267940 BFGS: 91 16:08:25 -310.728847 0.273450 BFGS: 92 16:08:26 -310.733837 0.276313 BFGS: 93 16:08:26 -310.738806 0.281038 BFGS: 94 16:08:26 -310.743806 0.284783 BFGS: 95 16:08:27 -310.748828 0.288953 BFGS: 96 16:08:27 -310.753768 0.290240 BFGS: 97 16:08:27 -310.758712 0.288629 BFGS: 98 16:08:28 -310.763411 0.289261 BFGS: 99 16:08:28 -310.768190 0.285709 BFGS: 100 16:08:29 -310.772691 0.285797 BFGS: 101 16:08:29 -310.777333 0.280349 BFGS: 102 16:08:29 -310.781645 0.279198 BFGS: 103 16:08:29 -310.786126 0.273231 BFGS: 104 16:08:30 -310.790390 0.270336 BFGS: 105 16:08:30 -310.794788 0.264464 BFGS: 106 16:08:30 -310.799073 0.259564 BFGS: 107 16:08:31 -310.803446 0.253658 BFGS: 108 16:08:31 -310.807780 0.248899 BFGS: 109 16:08:31 -310.812178 0.243164 BFGS: 110 16:08:31 -310.816580 0.237317 BFGS: 111 16:08:32 -310.821095 0.230614 BFGS: 112 16:08:32 -310.825625 0.224267 BFGS: 113 16:08:32 -310.830298 0.217319 BFGS: 114 16:08:33 -310.834869 0.211425 BFGS: 115 16:08:33 -310.839599 0.204509 BFGS: 116 16:08:33 -310.844200 0.198761 BFGS: 117 16:08:34 -310.848999 0.192347 BFGS: 118 16:08:34 -310.853711 0.185889 BFGS: 119 16:08:34 -310.858752 0.179848 BFGS: 120 16:08:35 -310.863823 0.175053 BFGS: 121 16:08:35 -310.868929 0.168118 BFGS: 122 16:08:35 -310.874156 0.163610 BFGS: 123 16:08:35 -310.879534 0.156078 BFGS: 124 16:08:36 -310.885876 0.145600 BFGS: 125 16:08:36 -310.892096 0.142714 BFGS: 126 16:08:36 -310.898702 0.144647 BFGS: 127 16:08:36 -310.905857 0.146640 BFGS: 128 16:08:37 -310.913624 0.147632 BFGS: 129 16:08:37 -310.922176 0.147187 BFGS: 130 16:08:37 -310.931677 0.145075 BFGS: 131 16:08:37 -310.941790 0.139926 BFGS: 132 16:08:37 -310.952125 0.132178 BFGS: 133 16:08:38 -310.962851 0.124024 BFGS: 134 16:08:38 -310.973998 0.115289 BFGS: 135 16:08:38 -310.985622 0.106409 BFGS: 136 16:08:39 -310.997948 0.098369 BFGS: 137 16:08:39 -311.011064 0.091451 BFGS: 138 16:08:39 -311.024940 0.086173 BFGS: 139 16:08:39 -311.039530 0.082273 BFGS: 140 16:08:40 -311.054726 0.083115 BFGS: 141 16:08:40 -311.070560 0.088776 BFGS: 142 16:08:40 -311.087368 0.094563 BFGS: 143 16:08:41 -311.105285 0.101051 BFGS: 144 16:08:41 -311.124408 0.106899 BFGS: 145 16:08:41 -311.144565 0.112022 BFGS: 146 16:08:42 -311.165337 0.116303 BFGS: 147 16:08:42 -311.186596 0.120409 BFGS: 148 16:08:42 -311.208523 0.125584 BFGS: 149 16:08:43 -311.231261 0.130983 BFGS: 150 16:08:43 -311.254786 0.134881 BFGS: 151 16:08:43 -311.278825 0.139019 BFGS: 152 16:08:44 -311.303570 0.143460 BFGS: 153 16:08:44 -311.328819 0.147581 BFGS: 154 16:08:44 -311.354780 0.151933 BFGS: 155 16:08:44 -311.381454 0.155717 BFGS: 156 16:08:44 -311.408610 0.159423 BFGS: 157 16:08:45 -311.436237 0.163263 BFGS: 158 16:08:45 -311.464195 0.166599 BFGS: 159 16:08:45 -311.492526 0.169970 BFGS: 160 16:08:46 -311.521164 0.172999 BFGS: 161 16:08:46 -311.550092 0.175838 BFGS: 162 16:08:46 -311.579179 0.178245 BFGS: 163 16:08:47 -311.608324 0.180859 BFGS: 164 16:08:47 -311.637420 0.183259 BFGS: 165 16:08:47 -311.666446 0.184743 BFGS: 166 16:08:48 -311.695205 0.185603 BFGS: 167 16:08:48 -311.723118 0.185304 BFGS: 168 16:08:48 -311.750281 0.184440 BFGS: 169 16:08:49 -311.776684 0.189466 BFGS: 170 16:08:49 -311.802424 0.198645 BFGS: 171 16:08:49 -311.827247 0.208027 BFGS: 172 16:08:50 -311.851196 0.215661 BFGS: 173 16:08:50 -311.874124 0.222644 BFGS: 174 16:08:50 -311.896349 0.228552 BFGS: 175 16:08:50 -311.917721 0.237035 BFGS: 176 16:08:51 -311.938419 0.244420 BFGS: 177 16:08:51 -311.958457 0.250656 BFGS: 178 16:08:51 -311.978080 0.255425 BFGS: 179 16:08:52 -311.996974 0.259799 BFGS: 180 16:08:52 -312.015456 0.262931 BFGS: 181 16:08:52 -312.033258 0.265599 BFGS: 182 16:08:52 -312.050620 0.267377 BFGS: 183 16:08:53 -312.067508 0.268775 BFGS: 184 16:08:53 -312.084152 0.269051 BFGS: 185 16:08:53 -312.100406 0.269104 BFGS: 186 16:08:54 -312.116468 0.268236 BFGS: 187 16:08:54 -312.132079 0.267932 BFGS: 188 16:08:54 -312.147496 0.266363 BFGS: 189 16:08:54 -312.162437 0.265778 BFGS: 190 16:08:55 -312.177244 0.263887 BFGS: 191 16:08:55 -312.191642 0.262984 BFGS: 192 16:08:55 -312.205699 0.261440 BFGS: 193 16:08:55 -312.219309 0.260451 BFGS: 194 16:08:56 -312.232599 0.258689 BFGS: 195 16:08:56 -312.245608 0.257136 BFGS: 196 16:08:56 -312.258236 0.255812 BFGS: 197 16:08:57 -312.270765 0.253933 BFGS: 198 16:08:57 -312.282726 0.252320 BFGS: 199 16:08:57 -312.294733 0.249260 BFGS: 200 16:08:58 -312.306037 0.247085 BFGS: 201 16:08:58 -312.317388 0.242564 BFGS: 202 16:08:58 -312.328095 0.239752 BFGS: 203 16:08:58 -312.338842 0.235371 BFGS: 204 16:08:58 -312.348951 0.232442 BFGS: 205 16:08:58 -312.358984 0.228698 BFGS: 206 16:08:59 -312.368309 0.224350 BFGS: 207 16:08:59 -312.377832 0.219319 BFGS: 208 16:08:59 -312.386999 0.213318 BFGS: 209 16:08:59 -312.396485 0.208774 BFGS: 210 16:09:00 -312.405538 0.202839 BFGS: 211 16:09:00 -312.414803 0.199777 BFGS: 212 16:09:00 -312.423906 0.195685 BFGS: 213 16:09:01 -312.432886 0.198019 BFGS: 214 16:09:01 -312.441143 0.200236 BFGS: 215 16:09:01 -312.448487 0.210689 BFGS: 216 16:09:01 -312.455527 0.216939 BFGS: 217 16:09:02 -312.461931 0.232396 BFGS: 218 16:09:02 -312.468045 0.244313 BFGS: 219 16:09:02 -312.474050 0.269281 BFGS: 220 16:09:02 -312.481010 0.284044 BFGS: 221 16:09:02 -312.488924 0.322979 BFGS: 222 16:09:03 -312.494714 0.316644 BFGS: 223 16:09:03 -312.499773 0.330952 BFGS: 224 16:09:03 -312.505240 0.334184 BFGS: 225 16:09:03 -312.511219 0.347615 BFGS: 226 16:09:04 -312.517663 0.363384 BFGS: 227 16:09:04 -312.524752 0.384299 BFGS: 228 16:09:05 -312.531296 0.403095 BFGS: 229 16:09:05 -312.537267 0.419466 BFGS: 230 16:09:05 -312.542879 0.434477 BFGS: 231 16:09:05 -312.548271 0.448867 BFGS: 232 16:09:06 -312.553714 0.461920 BFGS: 233 16:09:06 -312.559001 0.475266 BFGS: 234 16:09:06 -312.564248 0.488174 BFGS: 235 16:09:06 -312.569636 0.500143 BFGS: 236 16:09:06 -312.575171 0.511137 BFGS: 237 16:09:06 -312.580667 0.521691 BFGS: 238 16:09:07 -312.586185 0.530638 BFGS: 239 16:09:07 -312.592166 0.537465 BFGS: 240 16:09:07 -312.598183 0.545189 BFGS: 241 16:09:07 -312.604236 0.553006 BFGS: 242 16:09:07 -312.610443 0.560584 BFGS: 243 16:09:08 -312.616804 0.567809 BFGS: 244 16:09:08 -312.623842 0.573540 BFGS: 245 16:09:08 -312.631571 0.577607 BFGS: 246 16:09:08 -312.639389 0.581881 BFGS: 247 16:09:09 -312.647326 0.585939 BFGS: 248 16:09:09 -312.655421 0.589558 BFGS: 249 16:09:09 -312.663901 0.592153 BFGS: 250 16:09:09 -312.672721 0.594511 BFGS: 251 16:09:10 -312.681751 0.596542 BFGS: 252 16:09:10 -312.690711 0.598914 BFGS: 253 16:09:10 -312.699593 0.601067 BFGS: 254 16:09:11 -312.708377 0.602425 BFGS: 255 16:09:11 -312.717096 0.603080 BFGS: 256 16:09:11 -312.725701 0.603108 BFGS: 257 16:09:11 -312.734253 0.602375 BFGS: 258 16:09:11 -312.742704 0.601106 BFGS: 259 16:09:12 -312.751010 0.599203 BFGS: 260 16:09:12 -312.759083 0.597051 BFGS: 261 16:09:12 -312.766946 0.594201 BFGS: 262 16:09:12 -312.774677 0.590578 BFGS: 263 16:09:13 -312.781914 0.588295 BFGS: 264 16:09:13 -312.788818 0.586526 BFGS: 265 16:09:13 -312.795474 0.584691 BFGS: 266 16:09:13 -312.801887 0.582989 BFGS: 267 16:09:14 -312.808133 0.580840 BFGS: 268 16:09:14 -312.814081 0.578361 BFGS: 269 16:09:14 -312.820035 0.575107 BFGS: 270 16:09:14 -312.825715 0.582104 BFGS: 271 16:09:15 -312.831198 0.589477 BFGS: 272 16:09:15 -312.836440 0.598020 BFGS: 273 16:09:15 -312.841241 0.605173 BFGS: 274 16:09:15 -312.845485 0.614095 BFGS: 275 16:09:16 -312.849124 0.621249 BFGS: 276 16:09:16 -312.852165 0.630726 BFGS: 277 16:09:16 -312.854693 0.640577 BFGS: 278 16:09:16 -312.856678 0.652683 BFGS: 279 16:09:16 -312.858075 0.673207 BFGS: 280 16:09:17 -312.858660 0.682267 BFGS: 281 16:09:17 -312.859247 0.695018 BFGS: 282 16:09:17 -312.859355 0.702286 BFGS: 283 16:09:17 -312.859531 0.698483 BFGS: 284 16:09:17 -312.859694 0.701770 BFGS: 285 16:09:17 -312.860204 0.699690 BFGS: 286 16:09:18 -312.861469 0.696886 BFGS: 287 16:09:18 -312.864638 0.690686 BFGS: 288 16:09:18 -312.871847 0.678606 BFGS: 289 16:09:18 -312.882771 0.665085 BFGS: 290 16:09:19 -312.893869 0.658683 BFGS: 291 16:09:19 -312.905821 0.672830 BFGS: 292 16:09:19 -312.918848 0.680890 BFGS: 293 16:09:19 -312.933139 0.684151 BFGS: 294 16:09:19 -312.948613 0.683815 BFGS: 295 16:09:20 -312.965107 0.680425 BFGS: 296 16:09:20 -312.983370 0.673456 BFGS: 297 16:09:20 -313.003196 0.663326 BFGS: 298 16:09:20 -313.024036 0.651085 BFGS: 299 16:09:20 -313.045958 0.636337 BFGS: 300 16:09:21 -313.068665 0.619734 BFGS: 301 16:09:21 -313.092050 0.601524 BFGS: 302 16:09:21 -313.115832 0.581611 BFGS: 303 16:09:21 -313.139934 0.559449 BFGS: 304 16:09:21 -313.164508 0.534920 BFGS: 305 16:09:22 -313.189302 0.507670 BFGS: 306 16:09:22 -313.214511 0.476753 BFGS: 307 16:09:22 -313.239553 0.442828 BFGS: 308 16:09:22 -313.264290 0.405442 BFGS: 309 16:09:23 -313.287537 0.365661 BFGS: 310 16:09:23 -313.308400 0.324811 BFGS: 311 16:09:23 -313.326563 0.283575 BFGS: 312 16:09:23 -313.342241 0.240963 BFGS: 313 16:09:23 -313.355474 0.196219 BFGS: 314 16:09:23 -313.366311 0.147411 BFGS: 315 16:09:24 -313.374198 0.094051 BFGS: 316 16:09:24 -313.378545 0.039183 BFGS: 317 16:09:24 -313.379273 0.027829 BFGS: 318 16:09:24 -313.379763 0.020710 BFGS: 319 16:09:24 -313.380283 0.010538 BFGS: 320 16:09:24 -313.380399 0.004315 BFGS: 321 16:09:25 -313.380415 0.002009 BFGS: 322 16:09:25 -313.380417 0.001274 BFGS: 323 16:09:25 -313.380417 0.000485 BFGS: 324 16:09:25 -313.380417 0.000211 BFGS: 325 16:09:25 -313.380417 0.000144 BFGS: 326 16:09:26 -313.380417 0.000075 BFGS: 327 16:09:26 -313.380417 0.000025 BFGS: 328 16:09:26 -313.380417 0.000009 BFGS: 329 16:09:26 -313.380417 0.000005 BFGS: 330 16:09:26 -313.380417 0.000002 BFGS: 331 16:09:27 -313.380417 0.000001 BFGS: 332 16:09:27 -313.380417 0.000000 BFGS: 333 16:09:27 -313.380417 0.000000 BFGS: 334 16:09:28 -313.380417 0.000000 BFGS: 335 16:09:28 -313.380417 0.000000 BFGS: 336 16:09:28 -313.380417 0.000000 BFGS: 337 16:09:28 -313.380417 0.000000 BFGS: 338 16:09:29 -313.380417 0.000000 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