element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 19:39:59 -1785.771819 0.7761 BFGS: 1 19:40:03 -1787.398824 0.7162 BFGS: 2 19:40:09 -1791.079457 0.6741 BFGS: 3 19:40:12 -1792.407560 0.4934 BFGS: 4 19:40:16 -1793.049920 0.1164 BFGS: 5 19:40:19 -1793.079452 0.0496 BFGS: 6 19:40:23 -1793.083954 0.0526 BFGS: 7 19:40:26 -1793.092852 0.0605 BFGS: 8 19:40:32 -1793.111484 0.0834 BFGS: 9 19:40:40 -1793.143975 0.1107 BFGS: 10 19:40:52 -1793.180712 0.1127 BFGS: 11 19:41:04 -1793.213836 0.0735 BFGS: 12 19:41:19 -1793.227302 0.0437 BFGS: 13 19:41:37 -1793.230431 0.0417 BFGS: 14 19:41:52 -1793.232205 0.0418 BFGS: 15 19:42:01 -1793.232593 0.0426 BFGS: 16 19:42:17 -1793.232909 0.0433 BFGS: 17 19:42:24 -1793.233305 0.0438 BFGS: 18 19:42:38 -1793.233776 0.0438 BFGS: 19 19:42:55 -1793.234293 0.0433 BFGS: 20 19:43:06 -1793.235013 0.0424 BFGS: 21 19:43:25 -1793.236393 0.0412 BFGS: 22 19:43:39 -1793.239537 0.0440 BFGS: 23 19:43:56 -1793.243461 0.0596 BFGS: 24 19:44:12 -1793.247846 0.0700 BFGS: 25 19:44:28 -1793.252581 0.0773 BFGS: 26 19:44:43 -1793.257566 0.0826 BFGS: 27 19:45:00 -1793.262729 0.0864 BFGS: 28 19:45:16 -1793.268022 0.0893 BFGS: 29 19:45:33 -1793.273407 0.0915 BFGS: 30 19:45:49 -1793.278860 0.0931 BFGS: 31 19:46:01 -1793.284361 0.0944 BFGS: 32 19:46:15 -1793.289896 0.0953 BFGS: 33 19:46:33 -1793.295455 0.0960 BFGS: 34 19:46:51 -1793.301028 0.0965 BFGS: 35 19:47:08 -1793.306612 0.0968 BFGS: 36 19:47:23 -1793.312201 0.0971 BFGS: 37 19:47:37 -1793.317792 0.0972 BFGS: 38 19:47:51 -1793.323381 0.0973 BFGS: 39 19:48:11 -1793.328967 0.0973 BFGS: 40 19:48:29 -1793.334549 0.0972 BFGS: 41 19:48:42 -1793.340124 0.0971 BFGS: 42 19:48:58 -1793.345691 0.0969 BFGS: 43 19:49:13 -1793.351247 0.0967 BFGS: 44 19:49:26 -1793.356793 0.0965 BFGS: 45 19:49:45 -1793.362326 0.0962 BFGS: 46 19:49:52 -1793.367846 0.0959 BFGS: 47 19:50:02 -1793.373353 0.0956 BFGS: 48 19:50:21 -1793.378845 0.0953 BFGS: 49 19:50:33 -1793.384321 0.0950 BFGS: 50 19:50:46 -1793.389782 0.0946 BFGS: 51 19:51:02 -1793.395226 0.0942 BFGS: 52 19:51:14 -1793.400654 0.0939 BFGS: 53 19:51:24 -1793.406063 0.0935 BFGS: 54 19:51:37 -1793.411454 0.0931 BFGS: 55 19:51:53 -1793.416827 0.0927 BFGS: 56 19:52:13 -1793.422180 0.0922 BFGS: 57 19:52:28 -1793.427514 0.0918 BFGS: 58 19:52:41 -1793.432827 0.0914 BFGS: 59 19:52:57 -1793.438120 0.0910 BFGS: 60 19:53:15 -1793.443391 0.0905 BFGS: 61 19:53:31 -1793.448641 0.0901 BFGS: 62 19:53:46 -1793.453870 0.0896 BFGS: 63 19:54:01 -1793.459076 0.0892 BFGS: 64 19:54:05 -1793.464259 0.0887 BFGS: 65 19:54:22 -1793.469420 0.0883 BFGS: 66 19:54:30 -1793.474557 0.0878 BFGS: 67 19:54:46 -1793.479671 0.0874 BFGS: 68 19:55:02 -1793.484761 0.0869 BFGS: 69 19:55:08 -1793.489827 0.0864 BFGS: 70 19:55:27 -1793.494870 0.0860 BFGS: 71 19:55:42 -1793.499887 0.0855 BFGS: 72 19:55:54 -1793.504880 0.0851 BFGS: 73 19:56:10 -1793.509849 0.0846 BFGS: 74 19:56:26 -1793.514793 0.0841 BFGS: 75 19:56:40 -1793.519711 0.0837 BFGS: 76 19:56:53 -1793.524605 0.0832 BFGS: 77 19:57:06 -1793.529474 0.0828 BFGS: 78 19:57:19 -1793.534317 0.0823 BFGS: 79 19:57:33 -1793.539136 0.0819 BFGS: 80 19:57:48 -1793.543929 0.0814 BFGS: 81 19:58:03 -1793.548697 0.0810 BFGS: 82 19:58:17 -1793.553440 0.0805 BFGS: 83 19:58:32 -1793.558158 0.0801 BFGS: 84 19:58:37 -1793.562850 0.0796 BFGS: 85 19:58:47 -1793.567518 0.0792 BFGS: 86 19:59:00 -1793.572160 0.0787 BFGS: 87 19:59:14 -1793.576778 0.0783 BFGS: 88 19:59:30 -1793.581371 0.0779 BFGS: 89 19:59:39 -1793.585939 0.0775 BFGS: 90 19:59:47 -1793.590483 0.0770 BFGS: 91 19:59:50 -1793.595003 0.0766 BFGS: 92 19:59:58 -1793.599498 0.0762 BFGS: 93 20:00:04 -1793.603969 0.0758 BFGS: 94 20:00:07 -1793.608415 0.0754 BFGS: 95 20:00:10 -1793.612839 0.0749 BFGS: 96 20:00:18 -1793.617238 0.0745 BFGS: 97 20:00:27 -1793.621614 0.0741 BFGS: 98 20:00:37 -1793.625967 0.0737 BFGS: 99 20:00:44 -1793.630297 0.0733 BFGS: 100 20:00:54 -1793.634603 0.0730 BFGS: 101 20:00:59 -1793.638887 0.0726 BFGS: 102 20:01:06 -1793.643149 0.0722 BFGS: 103 20:01:14 -1793.647388 0.0718 BFGS: 104 20:01:19 -1793.651606 0.0714 BFGS: 105 20:01:23 -1793.655801 0.0711 BFGS: 106 20:01:30 -1793.659975 0.0707 BFGS: 107 20:01:38 -1793.664127 0.0703 BFGS: 108 20:01:45 -1793.668258 0.0700 BFGS: 109 20:01:50 -1793.672369 0.0696 BFGS: 110 20:01:57 -1793.676458 0.0693 BFGS: 111 20:02:03 -1793.680528 0.0689 BFGS: 112 20:02:13 -1793.684577 0.0686 BFGS: 113 20:02:16 -1793.688605 0.0682 BFGS: 114 20:02:24 -1793.692615 0.0679 BFGS: 115 20:02:29 -1793.696604 0.0676 BFGS: 116 20:02:35 -1793.700575 0.0672 BFGS: 117 20:02:41 -1793.704526 0.0669 BFGS: 118 20:02:47 -1793.708459 0.0666 BFGS: 119 20:02:57 -1793.712373 0.0663 BFGS: 120 20:03:04 -1793.716268 0.0660 BFGS: 121 20:03:10 -1793.720146 0.0657 BFGS: 122 20:03:15 -1793.724005 0.0654 BFGS: 123 20:03:24 -1793.727848 0.0651 BFGS: 124 20:03:30 -1793.731672 0.0648 BFGS: 125 20:03:34 -1793.735480 0.0645 BFGS: 126 20:03:38 -1793.739270 0.0642 BFGS: 127 20:03:41 -1793.743045 0.0639 BFGS: 128 20:03:48 -1793.746802 0.0636 BFGS: 129 20:03:54 -1793.750543 0.0634 BFGS: 130 20:03:58 -1793.754269 0.0631 BFGS: 131 20:04:01 -1793.757978 0.0628 BFGS: 132 20:04:04 -1793.761673 0.0625 BFGS: 133 20:04:09 -1793.765351 0.0623 BFGS: 134 20:04:13 -1793.769015 0.0620 BFGS: 135 20:04:18 -1793.772664 0.0618 BFGS: 136 20:04:21 -1793.776298 0.0615 BFGS: 137 20:04:25 -1793.779918 0.0613 BFGS: 138 20:04:28 -1793.783524 0.0610 BFGS: 139 20:04:34 -1793.787116 0.0608 BFGS: 140 20:04:38 -1793.790690 0.0606 BFGS: 141 20:04:41 -1793.794250 0.0603 BFGS: 142 20:04:45 -1793.797793 0.0600 BFGS: 143 20:04:48 -1793.801318 0.0597 BFGS: 144 20:04:51 -1793.804825 0.0594 BFGS: 145 20:04:56 -1793.808314 0.0591 BFGS: 146 20:05:01 -1793.811785 0.0588 BFGS: 147 20:05:07 -1793.815238 0.0585 BFGS: 148 20:05:12 -1793.818672 0.0582 BFGS: 149 20:05:16 -1793.822088 0.0579 BFGS: 150 20:05:19 -1793.825486 0.0575 BFGS: 151 20:05:23 -1793.828867 0.0572 BFGS: 152 20:05:26 -1793.832229 0.0569 BFGS: 153 20:05:30 -1793.835574 0.0566 BFGS: 154 20:05:33 -1793.838902 0.0563 BFGS: 155 20:05:39 -1793.842213 0.0560 BFGS: 156 20:05:43 -1793.845506 0.0557 BFGS: 157 20:05:46 -1793.848783 0.0555 BFGS: 158 20:05:51 -1793.852043 0.0552 BFGS: 159 20:05:54 -1793.855287 0.0549 BFGS: 160 20:05:59 -1793.858513 0.0546 BFGS: 161 20:06:03 -1793.861724 0.0543 BFGS: 162 20:06:08 -1793.864917 0.0541 BFGS: 163 20:06:11 -1793.868095 0.0538 BFGS: 164 20:06:15 -1793.871257 0.0535 BFGS: 165 20:06:19 -1793.874402 0.0532 BFGS: 166 20:06:23 -1793.877532 0.0529 BFGS: 167 20:06:27 -1793.880646 0.0527 BFGS: 168 20:06:31 -1793.883745 0.0524 BFGS: 169 20:06:37 -1793.886828 0.0521 BFGS: 170 20:06:41 -1793.889897 0.0519 BFGS: 171 20:06:45 -1793.892951 0.0516 BFGS: 172 20:06:49 -1793.895990 0.0514 BFGS: 173 20:06:52 -1793.899015 0.0511 BFGS: 174 20:06:56 -1793.902025 0.0509 BFGS: 175 20:07:02 -1793.905022 0.0506 BFGS: 176 20:07:06 -1793.908005 0.0504 BFGS: 177 20:07:10 -1793.910975 0.0502 BFGS: 178 20:07:13 -1793.913930 0.0499 BFGS: 179 20:07:16 -1793.916873 0.0497 BFGS: 180 20:07:20 -1793.919802 0.0495 BFGS: 181 20:07:24 -1793.922717 0.0492 BFGS: 182 20:07:27 -1793.925619 0.0490 BFGS: 183 20:07:33 -1793.928506 0.0487 BFGS: 184 20:07:43 -1793.931380 0.0485 BFGS: 185 20:07:52 -1793.934240 0.0483 BFGS: 186 20:07:59 -1793.937087 0.0480 BFGS: 187 20:08:04 -1793.939921 0.0478 BFGS: 188 20:08:07 -1793.942741 0.0476 BFGS: 189 20:08:10 -1793.945548 0.0474 BFGS: 190 20:08:14 -1793.948343 0.0471 BFGS: 191 20:08:17 -1793.951125 0.0469 BFGS: 192 20:08:21 -1793.953894 0.0467 BFGS: 193 20:08:25 -1793.956652 0.0465 BFGS: 194 20:08:28 -1793.959397 0.0463 BFGS: 195 20:08:32 -1793.962130 0.0461 BFGS: 196 20:08:37 -1793.964852 0.0459 BFGS: 197 20:08:40 -1793.967562 0.0456 BFGS: 198 20:08:46 -1793.970261 0.0455 BFGS: 199 20:08:51 -1793.972948 0.0453 BFGS: 200 20:08:55 -1793.975625 0.0451 BFGS: 201 20:08:59 -1793.978291 0.0449 BFGS: 202 20:09:02 -1793.980946 0.0447 BFGS: 203 20:09:06 -1793.983591 0.0445 BFGS: 204 20:09:10 -1793.986225 0.0443 BFGS: 205 20:09:15 -1793.988850 0.0441 BFGS: 206 20:09:23 -1793.991464 0.0440 BFGS: 207 20:09:31 -1793.994069 0.0438 BFGS: 208 20:09:38 -1793.996664 0.0436 BFGS: 209 20:09:45 -1793.999250 0.0435 BFGS: 210 20:09:50 -1794.001827 0.0433 BFGS: 211 20:09:55 -1794.004394 0.0431 BFGS: 212 20:09:59 -1794.006953 0.0430 BFGS: 213 20:10:03 -1794.009502 0.0428 BFGS: 214 20:10:08 -1794.012044 0.0427 BFGS: 215 20:10:14 -1794.014576 0.0425 BFGS: 216 20:10:18 -1794.017101 0.0424 BFGS: 217 20:10:23 -1794.019617 0.0422 BFGS: 218 20:10:26 -1794.022125 0.0421 BFGS: 219 20:10:29 -1794.024625 0.0419 BFGS: 220 20:10:32 -1794.027118 0.0418 BFGS: 221 20:10:37 -1794.029603 0.0417 BFGS: 222 20:10:41 -1794.032081 0.0415 BFGS: 223 20:10:47 -1794.034551 0.0414 BFGS: 224 20:10:51 -1794.037014 0.0413 BFGS: 225 20:10:55 -1794.039470 0.0411 BFGS: 226 20:11:00 -1794.041919 0.0410 BFGS: 227 20:11:04 -1794.044361 0.0409 BFGS: 228 20:11:07 -1794.046796 0.0408 BFGS: 229 20:11:10 -1794.049225 0.0407 BFGS: 230 20:11:14 -1794.051648 0.0405 BFGS: 231 20:11:17 -1794.054064 0.0404 BFGS: 232 20:11:21 -1794.056474 0.0403 BFGS: 233 20:11:24 -1794.058877 0.0402 BFGS: 234 20:11:28 -1794.061275 0.0401 BFGS: 235 20:11:31 -1794.063667 0.0400 BFGS: 236 20:11:34 -1794.066053 0.0399 BFGS: 237 20:11:37 -1794.068433 0.0398 BFGS: 238 20:11:42 -1794.070808 0.0397 BFGS: 239 20:11:48 -1794.073178 0.0396 BFGS: 240 20:11:53 -1794.075541 0.0395 BFGS: 241 20:11:57 -1794.077900 0.0394 BFGS: 242 20:12:01 -1794.080253 0.0393 BFGS: 243 20:12:05 -1794.082602 0.0392 BFGS: 244 20:12:09 -1794.084945 0.0391 BFGS: 245 20:12:13 -1794.087283 0.0390 BFGS: 246 20:12:16 -1794.089616 0.0389 BFGS: 247 20:12:21 -1794.091945 0.0388 BFGS: 248 20:12:24 -1794.094269 0.0388 BFGS: 249 20:12:28 -1794.096588 0.0387 BFGS: 250 20:12:33 -1794.098903 0.0386 BFGS: 251 20:12:37 -1794.101213 0.0385 BFGS: 252 20:12:44 -1794.103518 0.0384 BFGS: 253 20:12:48 -1794.105820 0.0384 BFGS: 254 20:12:53 -1794.108117 0.0383 BFGS: 255 20:12:56 -1794.110410 0.0382 BFGS: 256 20:13:00 -1794.112698 0.0381 BFGS: 257 20:13:04 -1794.114983 0.0381 BFGS: 258 20:13:10 -1794.117263 0.0380 BFGS: 259 20:13:13 -1794.119540 0.0379 BFGS: 260 20:13:19 -1794.121813 0.0378 BFGS: 261 20:13:22 -1794.124081 0.0378 BFGS: 262 20:13:31 -1794.126346 0.0377 BFGS: 263 20:13:36 -1794.128607 0.0376 BFGS: 264 20:13:40 -1794.130865 0.0376 BFGS: 265 20:13:46 -1794.133118 0.0375 BFGS: 266 20:13:51 -1794.135368 0.0374 BFGS: 267 20:13:54 -1794.137615 0.0374 BFGS: 268 20:14:00 -1794.139858 0.0373 BFGS: 269 20:14:05 -1794.142097 0.0372 BFGS: 270 20:14:09 -1794.144333 0.0372 BFGS: 271 20:14:12 -1794.146565 0.0371 BFGS: 272 20:14:17 -1794.148794 0.0370 BFGS: 273 20:14:22 -1794.151020 0.0370 BFGS: 274 20:14:29 -1794.153242 0.0369 BFGS: 275 20:14:34 -1794.155461 0.0369 BFGS: 276 20:14:38 -1794.157677 0.0368 BFGS: 277 20:14:41 -1794.159889 0.0367 BFGS: 278 20:14:44 -1794.162098 0.0367 BFGS: 279 20:14:47 -1794.164304 0.0366 BFGS: 280 20:14:52 -1794.166507 0.0366 BFGS: 281 20:14:55 -1794.168706 0.0365 BFGS: 282 20:14:59 -1794.170903 0.0365 BFGS: 283 20:15:05 -1794.173096 0.0364 BFGS: 284 20:15:08 -1794.175286 0.0363 BFGS: 285 20:15:12 -1794.177473 0.0363 BFGS: 286 20:15:15 -1794.179657 0.0362 BFGS: 287 20:15:19 -1794.181837 0.0362 BFGS: 288 20:15:22 -1794.184015 0.0361 BFGS: 289 20:15:25 -1794.186189 0.0361 BFGS: 290 20:15:29 -1794.188361 0.0360 BFGS: 291 20:15:32 -1794.190529 0.0360 BFGS: 292 20:15:35 -1794.192695 0.0359 BFGS: 293 20:15:39 -1794.194857 0.0359 BFGS: 294 20:15:43 -1794.197016 0.0358 BFGS: 295 20:15:46 -1794.199173 0.0357 BFGS: 296 20:15:50 -1794.201326 0.0357 BFGS: 297 20:15:56 -1794.203476 0.0356 BFGS: 298 20:16:00 -1794.205623 0.0356 BFGS: 299 20:16:03 -1794.207767 0.0355 BFGS: 300 20:16:11 -1794.209908 0.0355 BFGS: 301 20:16:18 -1794.212046 0.0354 BFGS: 302 20:16:24 -1794.214181 0.0354 BFGS: 303 20:16:28 -1794.216313 0.0353 BFGS: 304 20:16:32 -1794.218442 0.0353 BFGS: 305 20:16:40 -1794.220568 0.0352 BFGS: 306 20:16:44 -1794.222690 0.0352 BFGS: 307 20:16:50 -1794.224810 0.0351 BFGS: 308 20:16:55 -1794.226926 0.0350 BFGS: 309 20:17:03 -1794.229040 0.0350 BFGS: 310 20:17:11 -1794.231150 0.0349 BFGS: 311 20:17:20 -1794.233257 0.0349 BFGS: 312 20:17:24 -1794.235361 0.0348 BFGS: 313 20:17:33 -1794.237462 0.0348 BFGS: 314 20:17:39 -1794.239559 0.0347 BFGS: 315 20:17:46 -1794.241654 0.0347 BFGS: 316 20:17:53 -1794.243743 0.0346 BFGS: 317 20:17:58 -1794.245828 0.0346 BFGS: 318 20:18:04 -1794.247907 0.0345 BFGS: 319 20:18:08 -1794.249981 0.0344 BFGS: 320 20:18:14 -1794.252049 0.0343 BFGS: 321 20:18:21 -1794.254112 0.0343 BFGS: 322 20:18:29 -1794.256168 0.0342 BFGS: 323 20:18:36 -1794.258219 0.0341 BFGS: 324 20:18:41 -1794.260265 0.0340 BFGS: 325 20:18:47 -1794.262304 0.0339 BFGS: 326 20:18:52 -1794.264337 0.0338 BFGS: 327 20:18:55 -1794.266364 0.0337 BFGS: 328 20:18:59 -1794.268386 0.0336 BFGS: 329 20:19:06 -1794.270401 0.0335 BFGS: 330 20:19:11 -1794.272411 0.0334 BFGS: 331 20:19:19 -1794.274415 0.0333 BFGS: 332 20:19:25 -1794.276412 0.0332 BFGS: 333 20:19:29 -1794.278404 0.0331 BFGS: 334 20:19:33 -1794.280389 0.0330 BFGS: 335 20:19:37 -1794.282369 0.0329 BFGS: 336 20:19:41 -1794.284343 0.0328 BFGS: 337 20:19:47 -1794.286310 0.0327 BFGS: 338 20:19:51 -1794.288272 0.0326 BFGS: 339 20:19:56 -1794.290228 0.0325 BFGS: 340 20:19:59 -1794.292178 0.0324 BFGS: 341 20:20:04 -1794.294122 0.0323 BFGS: 342 20:20:09 -1794.296059 0.0322 BFGS: 343 20:20:12 -1794.297991 0.0321 BFGS: 344 20:20:19 -1794.299917 0.0320 BFGS: 345 20:20:25 -1794.301837 0.0319 BFGS: 346 20:20:33 -1794.303751 0.0318 BFGS: 347 20:20:38 -1794.305659 0.0317 BFGS: 348 20:20:41 -1794.307561 0.0316 BFGS: 349 20:20:46 -1794.309458 0.0315 BFGS: 350 20:20:54 -1794.311348 0.0313 BFGS: 351 20:20:58 -1794.313232 0.0312 BFGS: 352 20:21:08 -1794.315110 0.0311 BFGS: 353 20:21:12 -1794.316983 0.0310 BFGS: 354 20:21:16 -1794.318849 0.0309 BFGS: 355 20:21:21 -1794.320710 0.0308 BFGS: 356 20:21:27 -1794.322564 0.0307 BFGS: 357 20:21:33 -1794.324413 0.0306 BFGS: 358 20:21:37 -1794.326256 0.0305 BFGS: 359 20:21:42 -1794.328093 0.0304 BFGS: 360 20:21:48 -1794.329922 0.0303 BFGS: 361 20:21:53 -1794.331744 0.0302 BFGS: 362 20:21:59 -1794.333559 0.0301 BFGS: 363 20:22:03 -1794.335365 0.0300 BFGS: 364 20:22:07 -1794.337164 0.0298 BFGS: 365 20:22:10 -1794.338955 0.0297 BFGS: 366 20:22:13 -1794.340738 0.0296 BFGS: 367 20:22:17 -1794.342513 0.0295 BFGS: 368 20:22:23 -1794.344277 0.0293 BFGS: 369 20:22:26 -1794.346032 0.0291 BFGS: 370 20:22:32 -1794.347776 0.0290 BFGS: 371 20:22:38 -1794.349511 0.0288 BFGS: 372 20:22:48 -1794.351235 0.0287 BFGS: 373 20:22:52 -1794.352949 0.0285 BFGS: 374 20:22:58 -1794.354652 0.0283 BFGS: 375 20:23:02 -1794.356346 0.0281 BFGS: 376 20:23:08 -1794.358029 0.0280 BFGS: 377 20:23:15 -1794.359702 0.0278 BFGS: 378 20:23:22 -1794.361364 0.0276 BFGS: 379 20:23:27 -1794.363017 0.0275 BFGS: 380 20:23:31 -1794.364659 0.0273 BFGS: 381 20:23:37 -1794.366291 0.0271 BFGS: 382 20:23:43 -1794.367914 0.0269 BFGS: 383 20:23:46 -1794.369526 0.0268 BFGS: 384 20:23:49 -1794.371129 0.0266 BFGS: 385 20:23:53 -1794.372721 0.0264 BFGS: 386 20:23:56 -1794.374304 0.0263 BFGS: 387 20:23:59 -1794.375877 0.0261 BFGS: 388 20:24:03 -1794.377440 0.0259 BFGS: 389 20:24:08 -1794.378994 0.0258 BFGS: 390 20:24:11 -1794.380538 0.0256 BFGS: 391 20:24:16 -1794.382072 0.0254 BFGS: 392 20:24:20 -1794.383597 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-1794.555712 0.0012 BFGS: 650 20:39:33 -1794.555818 0.0012 BFGS: 651 20:39:36 -1794.555922 0.0012 BFGS: 652 20:39:40 -1794.556023 0.0011 BFGS: 653 20:39:43 -1794.556123 0.0011 BFGS: 654 20:39:47 -1794.556220 0.0011 BFGS: 655 20:39:50 -1794.556316 0.0010 BFGS: 656 20:39:53 -1794.556409 0.0010 BFGS: 657 20:39:56 -1794.556501 0.0010 BFGS: 658 20:39:58 -1794.556590 0.0010 BFGS: 659 20:40:01 -1794.556678 0.0009 BFGS: 660 20:40:04 -1794.556763 0.0009 BFGS: 661 20:40:08 -1794.556847 0.0009 BFGS: 662 20:40:11 -1794.556929 0.0008 BFGS: 663 20:40:13 -1794.557009 0.0008 BFGS: 664 20:40:17 -1794.557087 0.0008 BFGS: 665 20:40:20 -1794.557163 0.0008 BFGS: 666 20:40:24 -1794.557238 0.0007 BFGS: 667 20:40:27 -1794.557310 0.0007 BFGS: 668 20:40:31 -1794.557381 0.0007 BFGS: 669 20:40:34 -1794.557450 0.0007 BFGS: 670 20:40:37 -1794.557518 0.0006 BFGS: 671 20:40:40 -1794.557584 0.0006 BFGS: 672 20:40:43 -1794.557648 0.0006 BFGS: 673 20:40:47 -1794.557710 0.0006 BFGS: 674 20:40:50 -1794.557771 0.0005 BFGS: 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0.0002 BFGS: 701 20:42:17 -1794.558871 0.0002 BFGS: 702 20:42:20 -1794.558894 0.0002 BFGS: 703 20:42:23 -1794.558916 0.0002 BFGS: 704 20:42:26 -1794.558937 0.0002 BFGS: 705 20:42:30 -1794.558958 0.0002 BFGS: 706 20:42:35 -1794.558977 0.0002 BFGS: 707 20:42:39 -1794.558995 0.0002 BFGS: 708 20:42:43 -1794.559012 0.0002 BFGS: 709 20:42:46 -1794.559029 0.0002 BFGS: 710 20:42:49 -1794.559044 0.0002 BFGS: 711 20:42:52 -1794.559059 0.0001 BFGS: 712 20:42:55 -1794.559072 0.0001 BFGS: 713 20:42:58 -1794.559085 0.0001 BFGS: 714 20:43:01 -1794.559097 0.0001 BFGS: 715 20:43:04 -1794.559108 0.0001 BFGS: 716 20:43:07 -1794.559118 0.0001 BFGS: 717 20:43:10 -1794.559127 0.0001 BFGS: 718 20:43:13 -1794.559136 0.0001 BFGS: 719 20:43:16 -1794.559144 0.0001 BFGS: 720 20:43:19 -1794.559151 0.0001 BFGS: 721 20:43:22 -1794.559158 0.0001 BFGS: 722 20:43:25 -1794.559163 0.0001 BFGS: 723 20:43:29 -1794.559168 0.0001 BFGS: 724 20:43:33 -1794.559173 0.0001 BFGS: 725 20:43:36 -1794.559176 0.0001 BFGS: 726 20:43:39 -1794.559179 0.0001 BFGS: 727 20:43:42 -1794.559182 0.0001 BFGS: 728 20:43:45 -1794.559183 0.0000 BFGS: 729 20:43:48 -1794.559185 0.0000 BFGS: 730 20:43:51 -1794.559185 0.0000 BFGS: 731 20:43:54 -1794.559185 0.0000 BFGS: 732 20:43:57 -1794.559185 0.0000 BFGS: 733 20:43:59 -1794.559185 0.0000 BFGS: 734 20:44:03 -1794.559185 0.0000 BFGS: 735 20:44:05 -1794.559185 0.0000 BFGS: 736 20:44:10 -1794.559185 0.0000 BFGS: 737 20:44:14 -1794.559185 0.0000 BFGS: 738 20:44:16 -1794.559185 0.0000 BFGS: 739 20:44:19 -1794.559185 0.0000 BFGS: 740 20:44:26 -1794.559185 0.0000 BFGS: 741 20:44:29 -1794.559185 0.0000 Minimization converged after 741 steps. Maximum force component: 4.486099227877198e-09 eV/Angstrom Maximum stress component: 3.3020213015210875e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.17035218e-02 7.91131516e-01] [0.00000000e+00 9.58296478e-01 7.91131516e-01] [1.76086061e-35 4.17035218e-02 2.08868484e-01] [1.68312500e-35 9.58296478e-01 2.08868484e-01] [7.91131516e-01 1.00000000e+00 4.17035218e-02] [7.91131516e-01 1.00000000e+00 9.58296478e-01] [2.08868484e-01 1.00000000e+00 4.17035218e-02] [2.08868484e-01 1.00000000e+00 9.58296478e-01] [4.17035218e-02 7.91131516e-01 0.00000000e+00] [9.58296478e-01 7.91131516e-01 0.00000000e+00] [4.17035218e-02 2.08868484e-01 1.69711880e-35] [9.58296478e-01 2.08868484e-01 1.66481483e-35] [0.00000000e+00 5.41703522e-01 2.91131516e-01] [7.11608488e-35 4.58296478e-01 2.91131516e-01] [2.84952230e-36 5.41703522e-01 7.08868484e-01] [1.30165956e-35 4.58296478e-01 7.08868484e-01] [7.91131516e-01 5.00000000e-01 5.41703522e-01] [7.91131516e-01 5.00000000e-01 4.58296478e-01] [2.08868484e-01 5.00000000e-01 5.41703522e-01] [2.08868484e-01 5.00000000e-01 4.58296478e-01] [4.17035218e-02 2.91131516e-01 5.00000000e-01] [9.58296478e-01 2.91131516e-01 5.00000000e-01] [4.17035218e-02 7.08868484e-01 5.00000000e-01] [9.58296478e-01 7.08868484e-01 5.00000000e-01] [5.00000000e-01 4.17035218e-02 2.91131516e-01] [5.00000000e-01 9.58296478e-01 2.91131516e-01] [5.00000000e-01 4.17035218e-02 7.08868484e-01] [5.00000000e-01 9.58296478e-01 7.08868484e-01] [2.91131516e-01 1.00000000e+00 5.41703522e-01] [2.91131516e-01 1.00000000e+00 4.58296478e-01] [7.08868484e-01 1.00000000e+00 5.41703522e-01] [7.08868484e-01 1.00000000e+00 4.58296478e-01] [5.41703522e-01 7.91131516e-01 5.00000000e-01] [4.58296478e-01 7.91131516e-01 5.00000000e-01] [5.41703522e-01 2.08868484e-01 5.00000000e-01] [4.58296478e-01 2.08868484e-01 5.00000000e-01] [5.00000000e-01 5.41703522e-01 7.91131516e-01] [5.00000000e-01 4.58296478e-01 7.91131516e-01] [5.00000000e-01 5.41703522e-01 2.08868484e-01] [5.00000000e-01 4.58296478e-01 2.08868484e-01] [2.91131516e-01 5.00000000e-01 4.17035218e-02] [2.91131516e-01 5.00000000e-01 9.58296478e-01] [7.08868484e-01 5.00000000e-01 4.17035218e-02] [7.08868484e-01 5.00000000e-01 9.58296478e-01] [5.41703522e-01 2.91131516e-01 0.00000000e+00] [4.58296478e-01 2.91131516e-01 0.00000000e+00] [5.41703522e-01 7.08868484e-01 1.72881773e-35] [4.58296478e-01 7.08868484e-01 1.65865606e-35] [5.85395672e-01 8.18134750e-01 5.70695384e-01] [4.14604328e-01 1.81865250e-01 5.70695384e-01] [4.14604328e-01 8.18134750e-01 4.29304616e-01] [5.85395672e-01 1.81865250e-01 4.29304616e-01] [5.70695384e-01 5.85395672e-01 8.18134750e-01] [5.70695384e-01 4.14604328e-01 1.81865250e-01] [4.29304616e-01 4.14604328e-01 8.18134750e-01] [4.29304616e-01 5.85395672e-01 1.81865250e-01] [8.18134750e-01 5.70695384e-01 5.85395672e-01] [1.81865250e-01 5.70695384e-01 4.14604328e-01] [8.18134750e-01 4.29304616e-01 4.14604328e-01] [1.81865250e-01 4.29304616e-01 5.85395672e-01] [5.85395672e-01 3.18134750e-01 7.06953843e-02] [4.14604328e-01 6.81865250e-01 7.06953843e-02] [4.14604328e-01 3.18134750e-01 9.29304616e-01] [5.85395672e-01 6.81865250e-01 9.29304616e-01] [5.70695384e-01 8.53956722e-02 3.18134750e-01] [5.70695384e-01 9.14604328e-01 6.81865250e-01] [4.29304616e-01 9.14604328e-01 3.18134750e-01] [4.29304616e-01 8.53956722e-02 6.81865250e-01] [8.18134750e-01 7.06953843e-02 8.53956722e-02] [1.81865250e-01 7.06953843e-02 9.14604328e-01] [8.18134750e-01 9.29304616e-01 9.14604328e-01] [1.81865250e-01 9.29304616e-01 8.53956722e-02] [8.53956722e-02 8.18134750e-01 7.06953843e-02] [9.14604328e-01 1.81865250e-01 7.06953843e-02] [9.14604328e-01 8.18134750e-01 9.29304616e-01] [8.53956722e-02 1.81865250e-01 9.29304616e-01] [7.06953843e-02 5.85395672e-01 3.18134750e-01] [7.06953843e-02 4.14604328e-01 6.81865250e-01] [9.29304616e-01 4.14604328e-01 3.18134750e-01] [9.29304616e-01 5.85395672e-01 6.81865250e-01] [3.18134750e-01 5.70695384e-01 8.53956722e-02] [6.81865250e-01 5.70695384e-01 9.14604328e-01] [3.18134750e-01 4.29304616e-01 9.14604328e-01] [6.81865250e-01 4.29304616e-01 8.53956722e-02] [8.53956722e-02 3.18134750e-01 5.70695384e-01] [9.14604328e-01 6.81865250e-01 5.70695384e-01] [9.14604328e-01 3.18134750e-01 4.29304616e-01] [8.53956722e-02 6.81865250e-01 4.29304616e-01] [7.06953843e-02 8.53956722e-02 8.18134750e-01] [7.06953843e-02 9.14604328e-01 1.81865250e-01] [9.29304616e-01 9.14604328e-01 8.18134750e-01] [9.29304616e-01 8.53956722e-02 1.81865250e-01] [3.18134750e-01 7.06953843e-02 5.85395672e-01] [6.81865250e-01 7.06953843e-02 4.14604328e-01] [3.18134750e-01 9.29304616e-01 4.14604328e-01] [6.81865250e-01 9.29304616e-01 5.85395672e-01] [4.14604328e-01 1.81865250e-01 4.29304616e-01] [5.85395672e-01 8.18134750e-01 4.29304616e-01] [5.85395672e-01 1.81865250e-01 5.70695384e-01] [4.14604328e-01 8.18134750e-01 5.70695384e-01] [4.29304616e-01 4.14604328e-01 1.81865250e-01] [4.29304616e-01 5.85395672e-01 8.18134750e-01] [5.70695384e-01 5.85395672e-01 1.81865250e-01] [5.70695384e-01 4.14604328e-01 8.18134750e-01] [1.81865250e-01 4.29304616e-01 4.14604328e-01] [8.18134750e-01 4.29304616e-01 5.85395672e-01] [1.81865250e-01 5.70695384e-01 5.85395672e-01] [8.18134750e-01 5.70695384e-01 4.14604328e-01] [4.14604328e-01 6.81865250e-01 9.29304616e-01] [5.85395672e-01 3.18134750e-01 9.29304616e-01] [5.85395672e-01 6.81865250e-01 7.06953843e-02] [4.14604328e-01 3.18134750e-01 7.06953843e-02] [4.29304616e-01 9.14604328e-01 6.81865250e-01] [4.29304616e-01 8.53956722e-02 3.18134750e-01] [5.70695384e-01 8.53956722e-02 6.81865250e-01] [5.70695384e-01 9.14604328e-01 3.18134750e-01] [1.81865250e-01 9.29304616e-01 9.14604328e-01] [8.18134750e-01 9.29304616e-01 8.53956722e-02] [1.81865250e-01 7.06953843e-02 8.53956722e-02] [8.18134750e-01 7.06953843e-02 9.14604328e-01] [9.14604328e-01 1.81865250e-01 9.29304616e-01] [8.53956722e-02 8.18134750e-01 9.29304616e-01] [8.53956722e-02 1.81865250e-01 7.06953843e-02] [9.14604328e-01 8.18134750e-01 7.06953843e-02] [9.29304616e-01 4.14604328e-01 6.81865250e-01] [9.29304616e-01 5.85395672e-01 3.18134750e-01] [7.06953843e-02 5.85395672e-01 6.81865250e-01] [7.06953843e-02 4.14604328e-01 3.18134750e-01] [6.81865250e-01 4.29304616e-01 9.14604328e-01] [3.18134750e-01 4.29304616e-01 8.53956722e-02] [6.81865250e-01 5.70695384e-01 8.53956722e-02] [3.18134750e-01 5.70695384e-01 9.14604328e-01] [9.14604328e-01 6.81865250e-01 4.29304616e-01] [8.53956722e-02 3.18134750e-01 4.29304616e-01] [8.53956722e-02 6.81865250e-01 5.70695384e-01] [9.14604328e-01 3.18134750e-01 5.70695384e-01] [9.29304616e-01 9.14604328e-01 1.81865250e-01] [9.29304616e-01 8.53956722e-02 8.18134750e-01] [7.06953843e-02 8.53956722e-02 1.81865250e-01] [7.06953843e-02 9.14604328e-01 8.18134750e-01] [6.81865250e-01 9.29304616e-01 4.14604328e-01] [3.18134750e-01 9.29304616e-01 5.85395672e-01] [6.81865250e-01 7.06953843e-02 5.85395672e-01] [3.18134750e-01 7.06953843e-02 4.14604328e-01] [6.56091057e-01 3.61826900e-01 4.36921504e-02] [3.43908943e-01 6.38173100e-01 4.36921504e-02] [3.43908943e-01 3.61826900e-01 9.56307850e-01] [6.56091057e-01 6.38173100e-01 9.56307850e-01] [4.36921504e-02 6.56091057e-01 3.61826900e-01] [4.36921504e-02 3.43908943e-01 6.38173100e-01] [9.56307850e-01 3.43908943e-01 3.61826900e-01] [9.56307850e-01 6.56091057e-01 6.38173100e-01] [3.61826900e-01 4.36921504e-02 6.56091057e-01] [6.38173100e-01 4.36921504e-02 3.43908943e-01] [3.61826900e-01 9.56307850e-01 3.43908943e-01] [6.38173100e-01 9.56307850e-01 6.56091057e-01] [6.56091057e-01 8.61826900e-01 5.43692150e-01] [3.43908943e-01 1.38173100e-01 5.43692150e-01] [3.43908943e-01 8.61826900e-01 4.56307850e-01] [6.56091057e-01 1.38173100e-01 4.56307850e-01] [4.36921504e-02 1.56091057e-01 8.61826900e-01] [4.36921504e-02 8.43908943e-01 1.38173100e-01] [9.56307850e-01 8.43908943e-01 8.61826900e-01] [9.56307850e-01 1.56091057e-01 1.38173100e-01] [3.61826900e-01 5.43692150e-01 1.56091057e-01] [6.38173100e-01 5.43692150e-01 8.43908943e-01] [3.61826900e-01 4.56307850e-01 8.43908943e-01] [6.38173100e-01 4.56307850e-01 1.56091057e-01] [1.56091057e-01 3.61826900e-01 5.43692150e-01] [8.43908943e-01 6.38173100e-01 5.43692150e-01] [8.43908943e-01 3.61826900e-01 4.56307850e-01] [1.56091057e-01 6.38173100e-01 4.56307850e-01] [5.43692150e-01 6.56091057e-01 8.61826900e-01] [5.43692150e-01 3.43908943e-01 1.38173100e-01] [4.56307850e-01 3.43908943e-01 8.61826900e-01] [4.56307850e-01 6.56091057e-01 1.38173100e-01] [8.61826900e-01 4.36921504e-02 1.56091057e-01] [1.38173100e-01 4.36921504e-02 8.43908943e-01] [8.61826900e-01 9.56307850e-01 8.43908943e-01] [1.38173100e-01 9.56307850e-01 1.56091057e-01] [1.56091057e-01 8.61826900e-01 4.36921504e-02] 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[6.38173100e-01 4.36921504e-02 6.56091057e-01] [3.61826900e-01 4.36921504e-02 3.43908943e-01] [3.43908943e-01 1.38173100e-01 4.56307850e-01] [6.56091057e-01 8.61826900e-01 4.56307850e-01] [6.56091057e-01 1.38173100e-01 5.43692150e-01] [3.43908943e-01 8.61826900e-01 5.43692150e-01] [9.56307850e-01 8.43908943e-01 1.38173100e-01] [9.56307850e-01 1.56091057e-01 8.61826900e-01] [4.36921504e-02 1.56091057e-01 1.38173100e-01] [4.36921504e-02 8.43908943e-01 8.61826900e-01] [6.38173100e-01 4.56307850e-01 8.43908943e-01] [3.61826900e-01 4.56307850e-01 1.56091057e-01] [6.38173100e-01 5.43692150e-01 1.56091057e-01] [3.61826900e-01 5.43692150e-01 8.43908943e-01] [8.43908943e-01 6.38173100e-01 4.56307850e-01] [1.56091057e-01 3.61826900e-01 4.56307850e-01] [1.56091057e-01 6.38173100e-01 5.43692150e-01] [8.43908943e-01 3.61826900e-01 5.43692150e-01] [4.56307850e-01 3.43908943e-01 1.38173100e-01] [4.56307850e-01 6.56091057e-01 8.61826900e-01] [5.43692150e-01 6.56091057e-01 1.38173100e-01] 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-4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [-4.48609923e-09 -2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 -1.13174218e-09] [ 1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 4.48609923e-09 -2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [-4.48609923e-09 -2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 -1.13174218e-09] [ 1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 4.48609923e-09 -2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09]] stress = [ 3.30202130e-11 3.30202130e-11 3.30202130e-11 0.00000000e+00 0.00000000e+00 -8.60837157e-67] energy per atom = -0.1147714670538619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0