element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', '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: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 17:12:34 -21.038158 7.028632 BFGS: 1 17:12:35 -20.903961 1.197968 BFGS: 2 17:12:35 -21.329921 13.634129 BFGS: 3 17:12:35 -21.310934 0.851957 BFGS: 4 17:12:35 -22.270833 8.566362 BFGS: 5 17:12:35 -22.873683 1.622705 BFGS: 6 17:12:35 -24.078098 1.441237 BFGS: 7 17:12:35 -25.196719 1.758489 BFGS: 8 17:12:35 -26.352183 1.678892 BFGS: 9 17:12:35 -27.700808 1.802309 BFGS: 10 17:12:35 -29.184851 1.920422 BFGS: 11 17:12:35 -30.724588 2.036518 BFGS: 12 17:12:35 -31.712547 2.087531 BFGS: 13 17:12:35 -32.773838 2.177390 BFGS: 14 17:12:35 -33.545073 4.491041 BFGS: 15 17:12:35 -33.993871 3.152695 BFGS: 16 17:12:35 -32.341875 7.658925 BFGS: 17 17:12:35 -34.484230 3.795901 BFGS: 18 17:12:35 -35.204964 19.706437 BFGS: 19 17:12:36 -35.245386 17.709508 BFGS: 20 17:12:36 -34.783079 2.138721 BFGS: 21 17:12:36 -34.912074 1.973446 BFGS: 22 17:12:36 -35.091660 2.017896 BFGS: 23 17:12:36 -35.819773 37.442458 BFGS: 24 17:12:36 -35.165413 1.992546 BFGS: 25 17:12:36 -35.295190 2.003426 BFGS: 26 17:12:36 -35.713671 2.021272 BFGS: 27 17:12:36 -36.755998 2.049005 BFGS: 28 17:12:36 -37.542837 2.079647 BFGS: 29 17:12:36 -37.949161 2.080097 BFGS: 30 17:12:36 -38.253581 2.050085 BFGS: 31 17:12:36 -38.544793 1.990424 BFGS: 32 17:12:36 -38.837777 2.538570 BFGS: 33 17:12:36 -38.891788 1.953719 BFGS: 34 17:12:36 -39.220224 1.611229 BFGS: 35 17:12:36 -39.988388 34.650789 BFGS: 36 17:12:37 -40.125384 25.893202 BFGS: 37 17:12:37 -40.142475 16.317664 BFGS: 38 17:12:37 -39.748533 16.251824 BFGS: 39 17:12:37 -38.623070 8.062492 BFGS: 40 17:12:37 -39.640113 20.210505 BFGS: 41 17:12:37 -40.118489 4.441746 BFGS: 42 17:12:37 -41.367311 12.399415 BFGS: 43 17:12:37 -41.701235 24.726803 BFGS: 44 17:12:37 -42.159720 24.790080 BFGS: 45 17:12:37 -42.656662 24.861032 BFGS: 46 17:12:37 -43.189771 25.096168 BFGS: 47 17:12:37 -43.721381 25.886583 BFGS: 48 17:12:37 -44.296591 30.162986 BFGS: 49 17:12:38 -45.466473 19.016143 BFGS: 50 17:12:38 -44.775135 20.697445 BFGS: 51 17:12:38 -44.856662 19.282074 BFGS: 52 17:12:38 -45.021628 19.978146 BFGS: 53 17:12:38 -45.421151 22.073591 BFGS: 54 17:12:38 -45.096217 29.882862 BFGS: 55 17:12:38 -45.189323 28.332755 BFGS: 56 17:12:38 -44.975972 20.404925 BFGS: 57 17:12:38 -44.491704 30.832540 BFGS: 58 17:12:38 -45.679157 42.262789 BFGS: 59 17:12:38 -45.175931 24.727398 BFGS: 60 17:12:38 -45.643823 31.859127 BFGS: 61 17:12:38 -44.699091 10.059352 BFGS: 62 17:12:38 -44.201943 4.167643 BFGS: 63 17:12:38 -44.384650 5.271604 BFGS: 64 17:12:38 -44.488953 23.645887 BFGS: 65 17:12:39 -45.431109 18.834528 BFGS: 66 17:12:39 -45.185441 20.422356 BFGS: 67 17:12:39 -45.435044 31.346530 BFGS: 68 17:12:39 -44.464369 41.632431 BFGS: 69 17:12:39 -46.179089 46.492199 BFGS: 70 17:12:39 -46.847950 39.940172 BFGS: 71 17:12:39 -44.648283 47.945348 BFGS: 72 17:12:39 -40.182270 27.948854 BFGS: 73 17:12:39 -43.070543 30.062657 BFGS: 74 17:12:39 -45.479419 17.443790 BFGS: 75 17:12:40 -43.901364 28.213333 BFGS: 76 17:12:40 -44.698645 21.874906 BFGS: 77 17:12:40 -45.523063 27.164884 BFGS: 78 17:12:41 -45.802494 26.358767 BFGS: 79 17:12:41 -46.391291 43.596568 BFGS: 80 17:12:41 -45.489372 19.794936 BFGS: 81 17:12:41 -45.831514 27.940574 BFGS: 82 17:12:41 -46.534869 33.617773 BFGS: 83 17:12:41 -46.072442 35.812744 BFGS: 84 17:12:41 -46.756491 41.156349 BFGS: 85 17:12:41 -45.924586 23.884262 BFGS: 86 17:12:41 -46.102596 33.105671 BFGS: 87 17:12:41 -46.368547 50.744240 BFGS: 88 17:12:42 -46.976441 30.546498 BFGS: 89 17:12:42 -46.400922 46.315920 BFGS: 90 17:12:42 -47.382720 13.364311 BFGS: 91 17:12:42 -45.202959 16.064172 BFGS: 92 17:12:42 -45.684865 19.205753 BFGS: 93 17:12:42 -45.829967 50.630832 BFGS: 94 17:12:42 -46.763581 37.423395 BFGS: 95 17:12:42 -46.977671 42.398339 BFGS: 96 17:12:42 -47.044464 35.107347 BFGS: 97 17:12:42 -47.207467 7.329954 BFGS: 98 17:12:42 -47.232823 14.802212 BFGS: 99 17:12:42 -46.905378 46.187048 BFGS: 100 17:12:42 -47.402985 39.516059 BFGS: 101 17:12:42 -46.827417 49.742189 BFGS: 102 17:12:42 -47.151259 29.938487 BFGS: 103 17:12:42 -47.345892 15.667970 BFGS: 104 17:12:42 -46.499038 55.558208 BFGS: 105 17:12:42 -47.087286 59.576924 BFGS: 106 17:12:42 -43.778019 17.369421 BFGS: 107 17:12:42 -45.120741 25.210303 BFGS: 108 17:12:42 -45.356222 33.216464 BFGS: 109 17:12:43 -46.173193 39.435824 BFGS: 110 17:12:43 -46.776024 33.781745 BFGS: 111 17:12:43 -47.240962 24.446580 BFGS: 112 17:12:43 -46.819328 54.909006 BFGS: 113 17:12:44 -47.321779 50.089350 BFGS: 114 17:12:45 -44.292971 38.812238 BFGS: 115 17:12:45 -45.312727 17.812744 BFGS: 116 17:12:45 -45.440546 29.920417 BFGS: 117 17:12:45 -45.089953 18.683765 BFGS: 118 17:12:45 -45.603205 22.343161 BFGS: 119 17:12:46 -45.538078 25.092919 BFGS: 120 17:12:47 -45.694894 29.711278 BFGS: 121 17:12:47 -46.179681 36.958577 BFGS: 122 17:12:47 -46.085539 43.630015 BFGS: 123 17:12:47 -46.634930 24.255314 BFGS: 124 17:12:47 -46.445209 29.211499 BFGS: 125 17:12:47 -46.701238 30.706286 BFGS: 126 17:12:47 -45.299756 25.653976 BFGS: 127 17:12:47 -45.907163 38.970720 BFGS: 128 17:12:48 -45.829106 30.789738 BFGS: 129 17:12:48 -44.756364 24.097372 BFGS: 130 17:12:48 -45.543792 29.610971 BFGS: 131 17:12:48 -45.679793 29.142306 BFGS: 132 17:12:48 -45.929471 29.709305 BFGS: 133 17:12:48 -46.014107 28.452035 BFGS: 134 17:12:48 -46.071517 18.677459 BFGS: 135 17:12:48 -46.093158 15.727751 BFGS: 136 17:12:48 -46.117791 10.162700 BFGS: 137 17:12:48 -46.140234 4.668933 BFGS: 138 17:12:48 -46.150585 3.463675 BFGS: 139 17:12:48 -46.156904 5.615577 BFGS: 140 17:12:49 -46.166924 10.289164 BFGS: 141 17:12:49 -46.185463 15.617707 BFGS: 142 17:12:49 -46.218722 20.390695 BFGS: 143 17:12:49 -46.264388 23.484259 BFGS: 144 17:12:49 -46.636192 48.511288 BFGS: 145 17:12:49 -46.216170 63.643339 BFGS: 146 17:12:50 -46.505656 73.476706 BFGS: 147 17:12:50 -45.358529 41.697396 BFGS: 148 17:12:50 -47.205192 51.639304 BFGS: 149 17:12:50 -46.568071 57.282388 BFGS: 150 17:12:50 -47.054798 51.128335 BFGS: 151 17:12:50 -46.368393 53.934492 BFGS: 152 17:12:50 -47.104097 57.198062 BFGS: 153 17:12:50 -45.759296 42.001004 BFGS: 154 17:12:50 -46.812534 45.324872 BFGS: 155 17:12:50 -44.786213 15.576196 BFGS: 156 17:12:50 -44.907987 20.810774 BFGS: 157 17:12:50 -46.309920 38.651538 BFGS: 158 17:12:50 -45.810098 36.860171 BFGS: 159 17:12:50 -46.076957 43.910887 BFGS: 160 17:12:50 -46.380281 50.235938 BFGS: 161 17:12:50 -45.871200 33.548543 BFGS: 162 17:12:50 -45.809678 48.926138 BFGS: 163 17:12:50 -46.456437 38.859782 BFGS: 164 17:12:50 -46.062776 43.575236 BFGS: 165 17:12:50 -45.014363 16.009876 BFGS: 166 17:12:51 -45.167560 8.971927 BFGS: 167 17:12:51 -46.079837 44.383803 BFGS: 168 17:12:51 -46.808440 22.965752 BFGS: 169 17:12:51 -46.913585 34.571019 BFGS: 170 17:12:51 -46.668702 42.047492 BFGS: 171 17:12:51 -46.848288 30.004911 BFGS: 172 17:12:51 -47.000896 41.236431 BFGS: 173 17:12:51 -47.475103 40.987207 BFGS: 174 17:12:51 -46.253281 40.540945 BFGS: 175 17:12:51 -47.545365 37.373578 BFGS: 176 17:12:51 -44.965934 36.897872 BFGS: 177 17:12:52 -45.175695 28.563532 BFGS: 178 17:12:52 -45.035033 14.811228 BFGS: 179 17:12:52 -46.232341 27.600652 BFGS: 180 17:12:52 -45.905786 30.834124 BFGS: 181 17:12:52 -46.811551 43.496145 BFGS: 182 17:12:52 -46.820766 60.704730 BFGS: 183 17:12:52 -46.663599 32.372444 BFGS: 184 17:12:52 -47.214847 36.608907 BFGS: 185 17:12:52 -46.869627 52.647764 BFGS: 186 17:12:52 -47.416922 56.402958 BFGS: 187 17:12:52 -47.461810 48.770359 BFGS: 188 17:12:52 -47.761403 43.264172 BFGS: 189 17:12:52 -47.278954 44.424739 BFGS: 190 17:12:52 -47.925205 36.168959 BFGS: 191 17:12:53 -47.544684 45.008548 BFGS: 192 17:12:53 -48.008612 27.780990 BFGS: 193 17:12:53 -47.818034 42.813536 BFGS: 194 17:12:53 -48.018834 33.815594 BFGS: 195 17:12:53 -47.363707 32.450742 BFGS: 196 17:12:53 -47.835499 44.639413 BFGS: 197 17:12:53 -47.302804 48.073919 BFGS: 198 17:12:53 -47.718075 41.192822 BFGS: 199 17:12:53 -46.708779 39.477348 BFGS: 200 17:12:53 -47.708988 51.151502 BFGS: 201 17:12:53 -46.909481 31.979258 BFGS: 202 17:12:53 -47.492965 50.183247 BFGS: 203 17:12:53 -47.064020 34.542916 BFGS: 204 17:12:53 -47.720991 52.937054 BFGS: 205 17:12:54 -46.123354 27.365948 BFGS: 206 17:12:54 -46.183397 10.861413 BFGS: 207 17:12:54 -46.677233 38.049505 BFGS: 208 17:12:54 -46.998387 55.076453 BFGS: 209 17:12:54 -47.869326 35.676014 BFGS: 210 17:12:54 -46.272885 48.513048 BFGS: 211 17:12:54 -46.968341 35.204864 BFGS: 212 17:12:54 -47.356279 45.518153 BFGS: 213 17:12:54 -47.982642 24.019359 BFGS: 214 17:12:54 -47.739560 47.877252 BFGS: 215 17:12:54 -48.026505 13.239705 BFGS: 216 17:12:54 -48.041838 12.356931 BFGS: 217 17:12:54 -48.062064 12.132814 BFGS: 218 17:12:54 -48.078438 13.883521 BFGS: 219 17:12:54 -48.162575 22.175936 BFGS: 220 17:12:55 -47.716344 35.243110 BFGS: 221 17:12:55 -48.292186 28.065134 BFGS: 222 17:12:55 -48.402182 24.403606 BFGS: 223 17:12:55 -48.342548 38.121742 BFGS: 224 17:12:55 -48.505158 13.279420 BFGS: 225 17:12:55 -48.516967 11.285341 BFGS: 226 17:12:55 -48.540329 17.806178 BFGS: 227 17:12:55 -48.552647 12.340285 BFGS: 228 17:12:55 -48.563608 3.849803 BFGS: 229 17:12:55 -48.566013 4.822085 BFGS: 230 17:12:55 -48.581765 9.692784 BFGS: 231 17:12:55 -48.594601 12.255344 BFGS: 232 17:12:55 -48.614083 13.062570 BFGS: 233 17:12:55 -48.638918 16.604088 BFGS: 234 17:12:55 -48.706754 33.340453 BFGS: 235 17:12:56 -48.856165 40.759235 BFGS: 236 17:12:56 -48.791154 23.845675 BFGS: 237 17:12:56 -48.898974 21.189737 BFGS: 238 17:12:56 -48.910503 14.742910 BFGS: 239 17:12:56 -48.926966 12.134205 BFGS: 240 17:12:56 -48.949417 7.218204 BFGS: 241 17:12:56 -48.986560 16.099341 BFGS: 242 17:12:56 -49.026822 19.911360 BFGS: 243 17:12:56 -49.051697 15.356807 BFGS: 244 17:12:56 -49.064511 6.922182 BFGS: 245 17:12:56 -49.068476 2.032946 BFGS: 246 17:12:56 -49.069253 1.362063 BFGS: 247 17:12:56 -49.069516 1.305019 BFGS: 248 17:12:56 -49.069684 1.249774 BFGS: 249 17:12:56 -49.069796 1.194211 BFGS: 250 17:12:57 -49.070588 2.355528 BFGS: 251 17:12:57 -49.072002 3.634101 BFGS: 252 17:12:57 -49.076696 6.350128 BFGS: 253 17:12:57 -49.085089 9.208211 BFGS: 254 17:12:57 -49.094596 11.277345 BFGS: 255 17:12:57 -49.105015 13.047836 BFGS: 256 17:12:57 -49.114736 15.144805 BFGS: 257 17:12:57 -49.124578 17.366208 BFGS: 258 17:12:57 -49.134641 19.735867 BFGS: 259 17:12:57 -49.145347 22.247072 BFGS: 260 17:12:57 -49.157360 24.907713 BFGS: 261 17:12:57 -49.171701 27.735630 BFGS: 262 17:12:57 -49.190032 30.759629 BFGS: 263 17:12:57 -49.215136 34.019979 BFGS: 264 17:12:57 -49.251762 37.590965 BFGS: 265 17:12:57 -49.308476 41.645379 BFGS: 266 17:12:57 -49.402322 46.593555 BFGS: 267 17:12:58 -49.571332 53.309059 BFGS: 268 17:12:58 -49.910663 62.961957 BFGS: 269 17:12:58 -50.674901 73.373721 BFGS: 270 17:12:58 -51.322202 74.926005 BFGS: 271 17:12:58 -51.689219 39.072224 BFGS: 272 17:12:58 -51.723469 25.675786 BFGS: 273 17:12:58 -51.770668 25.578872 BFGS: 274 17:12:58 -51.774257 16.594951 BFGS: 275 17:12:58 -51.779628 12.774273 BFGS: 276 17:12:58 -51.778894 17.746560 BFGS: 277 17:12:58 -51.781290 14.833483 BFGS: 278 17:12:58 -51.781462 14.225043 BFGS: 279 17:12:58 -51.782433 10.573015 BFGS: 280 17:12:58 -51.784345 9.420528 BFGS: 281 17:12:59 -51.793906 6.949415 BFGS: 282 17:12:59 -51.798251 4.936956 BFGS: 283 17:12:59 -51.799457 1.069497 BFGS: 284 17:12:59 -51.799530 0.829308 BFGS: 285 17:12:59 -51.799568 0.829264 BFGS: 286 17:12:59 -51.799895 1.321642 BFGS: 287 17:12:59 -51.800489 2.975981 BFGS: 288 17:12:59 -51.802478 6.368984 BFGS: 289 17:13:00 -51.806532 10.085836 BFGS: 290 17:13:00 -51.813656 12.223156 BFGS: 291 17:13:00 -51.820176 8.842727 BFGS: 292 17:13:00 -51.822743 2.907083 BFGS: 293 17:13:00 -51.823074 0.664851 BFGS: 294 17:13:00 -51.823100 0.664567 BFGS: 295 17:13:00 -51.823110 0.664413 BFGS: 296 17:13:00 -51.823116 0.664305 BFGS: 297 17:13:00 -51.823118 0.664233 BFGS: 298 17:13:00 -51.823120 0.664127 BFGS: 299 17:13:01 -51.823121 0.664136 BFGS: 300 17:13:01 -51.823124 0.664131 BFGS: 301 17:13:01 -51.823134 0.664062 BFGS: 302 17:13:01 -51.823159 0.663779 BFGS: 303 17:13:02 -51.823227 0.860787 BFGS: 304 17:13:02 -51.823408 1.513897 BFGS: 305 17:13:02 -51.823885 2.654982 BFGS: 306 17:13:02 -51.825115 4.592899 BFGS: 307 17:13:02 -51.828155 7.255608 BFGS: 308 17:13:02 -51.832894 8.929117 BFGS: 309 17:13:02 -51.838187 9.881670 BFGS: 310 17:13:02 -51.844075 10.002638 BFGS: 311 17:13:02 -51.850441 8.540531 BFGS: 312 17:13:02 -51.856304 4.569692 BFGS: 313 17:13:03 -51.858287 0.850567 BFGS: 314 17:13:03 -51.858393 0.840680 BFGS: 315 17:13:03 -51.858463 0.577291 BFGS: 316 17:13:03 -51.858485 0.490965 BFGS: 317 17:13:03 -51.858505 0.106375 Minimization stalled after 318 steps. Maximum force component: 0.0747883811190154 eV/Angstrom Maximum stress component: 0.003203913996555141 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[9.09284704e-01 3.00086253e-01 5.87793819e-31] [9.07152963e-02 6.99913747e-01 0.00000000e+00] [5.90715296e-01 8.00086253e-01 5.00000000e-01] [4.09284704e-01 1.99913747e-01 5.00000000e-01] [2.36038042e-01 5.15181650e-01 1.04195819e-33] [7.63961958e-01 4.84818350e-01 0.00000000e+00] [2.63961958e-01 1.51816505e-02 5.00000000e-01] [7.36038042e-01 9.84818350e-01 5.00000000e-01] [5.00000583e-01 9.99999564e-01 0.00000000e+00] [4.99999417e-01 4.35601877e-07 7.67480262e-35] [9.99999417e-01 4.99999564e-01 5.00000000e-01] [5.82519862e-07 5.00000436e-01 5.00000000e-01] [1.00972323e-01 5.66468127e-01 8.53856364e-01] [8.99027677e-01 4.33531873e-01 8.53856364e-01] [3.99027677e-01 6.64681269e-02 6.46143636e-01] [6.00972323e-01 9.33531873e-01 6.46143636e-01] [8.99027677e-01 4.33531873e-01 1.46143636e-01] [1.00972323e-01 5.66468127e-01 1.46143636e-01] [6.00972323e-01 9.33531873e-01 3.53856364e-01] [3.99027677e-01 6.64681269e-02 3.53856364e-01] [8.82431460e-01 6.49451362e-01 9.09678284e-01] [1.17568540e-01 3.50548638e-01 9.09678284e-01] [6.17568540e-01 1.49451362e-01 5.90321716e-01] [3.82431460e-01 8.50548638e-01 5.90321716e-01] [1.17568540e-01 3.50548638e-01 9.03217159e-02] [8.82431460e-01 6.49451362e-01 9.03217159e-02] [3.82431460e-01 8.50548638e-01 4.09678284e-01] [6.17568540e-01 1.49451362e-01 4.09678284e-01]] cellpar = Cell([[5.043360624948465, 7.583684442274149e-35, 0.0], [-8.469288235468602e-34, 5.513280831600791, 0.0], [0.0, 0.0, 6.946153560903447]]) forces = [[-3.51335608e-02 4.40325153e-02 0.00000000e+00] [ 3.51335608e-02 -4.40325153e-02 0.00000000e+00] [ 3.51335608e-02 4.40325153e-02 0.00000000e+00] [-3.51335608e-02 -4.40325153e-02 0.00000000e+00] [-2.95803723e-02 5.36502664e-02 0.00000000e+00] [ 2.95803723e-02 -5.36502664e-02 0.00000000e+00] [ 2.95803723e-02 5.36502664e-02 1.75345568e-28] [-2.95803723e-02 -5.36502664e-02 0.00000000e+00] [-7.78890868e-04 8.25876560e-04 0.00000000e+00] [ 7.78890868e-04 -8.25876560e-04 0.00000000e+00] [ 7.78890868e-04 8.25876560e-04 0.00000000e+00] [-7.78890868e-04 -8.25876560e-04 0.00000000e+00] [ 6.30065950e-02 4.20342230e-02 7.47883811e-02] [-6.30065950e-02 -4.20342230e-02 7.47883811e-02] [-6.30065950e-02 4.20342230e-02 -7.47883811e-02] [ 6.30065950e-02 -4.20342230e-02 -7.47883811e-02] [-6.30065950e-02 -4.20342230e-02 -7.47883811e-02] [ 6.30065950e-02 4.20342230e-02 -7.47883811e-02] [ 6.30065950e-02 -4.20342230e-02 7.47883811e-02] [-6.30065950e-02 4.20342230e-02 7.47883811e-02] [-2.99191600e-02 4.50412264e-02 2.28010790e-03] [ 2.99191600e-02 -4.50412264e-02 2.28010790e-03] [ 2.99191600e-02 4.50412264e-02 -2.28010790e-03] [-2.99191600e-02 -4.50412264e-02 -2.28010790e-03] [ 2.99191600e-02 -4.50412264e-02 -2.28010790e-03] [-2.99191600e-02 4.50412264e-02 -2.28010790e-03] [-2.99191600e-02 -4.50412264e-02 2.28010790e-03] [ 2.99191600e-02 4.50412264e-02 2.28010790e-03]] stress = [-1.66742913e-03 -1.26314512e-03 3.20391400e-03 0.00000000e+00 0.00000000e+00 4.64825810e-28] energy per atom = -1.852089458107036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0