element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 09:45:33 -875.850980 1.905541 BFGS: 1 09:45:34 -878.402065 1.313191 BFGS: 2 09:45:34 -880.582207 1.472701 BFGS: 3 09:45:34 -882.963821 1.661534 BFGS: 4 09:45:34 -884.872453 1.769368 BFGS: 5 09:45:35 -886.303187 1.359397 BFGS: 6 09:45:36 -887.107228 0.865413 BFGS: 7 09:45:37 -887.427712 0.680272 BFGS: 8 09:45:38 -887.615593 0.546696 BFGS: 9 09:45:39 -887.796065 0.738023 BFGS: 10 09:45:40 -887.978804 0.916135 BFGS: 11 09:45:41 -888.247709 0.824743 BFGS: 12 09:45:41 -888.520128 0.554356 BFGS: 13 09:45:42 -888.794957 0.509879 BFGS: 14 09:45:42 -889.071556 0.525045 BFGS: 15 09:45:42 -889.307481 0.679306 BFGS: 16 09:45:43 -889.537169 0.878251 BFGS: 17 09:45:43 -889.738709 1.014974 BFGS: 18 09:45:44 -889.894099 1.613407 BFGS: 19 09:45:44 -890.251016 0.521304 BFGS: 20 09:45:45 -890.401403 0.402840 BFGS: 21 09:45:45 -890.478806 0.319124 BFGS: 22 09:45:46 -890.510136 0.181582 BFGS: 23 09:45:46 -890.534126 0.137512 BFGS: 24 09:45:46 -890.544938 0.072580 BFGS: 25 09:45:47 -890.548816 0.060655 BFGS: 26 09:45:47 -890.551275 0.068055 BFGS: 27 09:45:47 -890.552153 0.073832 BFGS: 28 09:45:47 -890.552976 0.077436 BFGS: 29 09:45:47 -890.554014 0.078902 BFGS: 30 09:45:47 -890.555287 0.077036 BFGS: 31 09:45:48 -890.556762 0.072486 BFGS: 32 09:45:48 -890.558645 0.065334 BFGS: 33 09:45:48 -890.561030 0.057340 BFGS: 34 09:45:48 -890.563499 0.050744 BFGS: 35 09:45:49 -890.565524 0.048520 BFGS: 36 09:45:49 -890.567450 0.048171 BFGS: 37 09:45:49 -890.570455 0.059760 BFGS: 38 09:45:49 -890.575134 0.070036 BFGS: 39 09:45:49 -890.579937 0.072532 BFGS: 40 09:45:50 -890.584808 0.070592 BFGS: 41 09:45:50 -890.589494 0.062948 BFGS: 42 09:45:51 -890.593725 0.052010 BFGS: 43 09:45:51 -890.597276 0.046172 BFGS: 44 09:45:52 -890.599970 0.048126 BFGS: 45 09:45:53 -890.601715 0.050422 BFGS: 46 09:45:53 -890.602442 0.051740 BFGS: 47 09:45:54 -890.603148 0.052735 BFGS: 48 09:45:55 -890.603670 0.053030 BFGS: 49 09:45:55 -890.603923 0.052751 BFGS: 50 09:45:56 -890.604141 0.052370 BFGS: 51 09:45:56 -890.604497 0.051921 BFGS: 52 09:45:57 -890.605109 0.051550 BFGS: 53 09:45:57 -890.606029 0.051549 BFGS: 54 09:45:57 -890.607219 0.052135 BFGS: 55 09:45:58 -890.608550 0.053065 BFGS: 56 09:45:58 -890.610138 0.054034 BFGS: 57 09:45:59 -890.611954 0.054854 BFGS: 58 09:45:59 -890.613932 0.055502 BFGS: 59 09:46:00 -890.616021 0.055998 BFGS: 60 09:46:00 -890.618195 0.058371 BFGS: 61 09:46:01 -890.620435 0.061382 BFGS: 62 09:46:02 -890.622727 0.064679 BFGS: 63 09:46:03 -890.625061 0.067385 BFGS: 64 09:46:03 -890.627426 0.069588 BFGS: 65 09:46:04 -890.629817 0.071362 BFGS: 66 09:46:04 -890.632226 0.072766 BFGS: 67 09:46:05 -890.634648 0.073849 BFGS: 68 09:46:06 -890.637078 0.074651 BFGS: 69 09:46:06 -890.639511 0.075207 BFGS: 70 09:46:07 -890.641943 0.075545 BFGS: 71 09:46:08 -890.644362 0.075703 BFGS: 72 09:46:08 -890.646760 0.075716 BFGS: 73 09:46:09 -890.649144 0.075598 BFGS: 74 09:46:10 -890.651514 0.075363 BFGS: 75 09:46:11 -890.653870 0.075052 BFGS: 76 09:46:11 -890.656200 0.074648 BFGS: 77 09:46:12 -890.658506 0.074165 BFGS: 78 09:46:13 -890.660792 0.073619 BFGS: 79 09:46:14 -890.663059 0.073015 BFGS: 80 09:46:14 -890.665306 0.072359 BFGS: 81 09:46:15 -890.667532 0.071655 BFGS: 82 09:46:15 -890.669737 0.070909 BFGS: 83 09:46:16 -890.671918 0.070122 BFGS: 84 09:46:16 -890.674076 0.069298 BFGS: 85 09:46:17 -890.676210 0.068440 BFGS: 86 09:46:18 -890.678318 0.067550 BFGS: 87 09:46:18 -890.680400 0.066630 BFGS: 88 09:46:19 -890.682455 0.065682 BFGS: 89 09:46:20 -890.684483 0.064708 BFGS: 90 09:46:20 -890.686483 0.064458 BFGS: 91 09:46:21 -890.688454 0.065353 BFGS: 92 09:46:21 -890.690396 0.066238 BFGS: 93 09:46:21 -890.692308 0.067113 BFGS: 94 09:46:22 -890.694190 0.067979 BFGS: 95 09:46:23 -890.696041 0.068835 BFGS: 96 09:46:24 -890.697861 0.069682 BFGS: 97 09:46:24 -890.699649 0.070520 BFGS: 98 09:46:25 -890.701405 0.071348 BFGS: 99 09:46:26 -890.703129 0.072167 BFGS: 100 09:46:27 -890.704820 0.072978 BFGS: 101 09:46:28 -890.706478 0.073779 BFGS: 102 09:46:28 -890.708102 0.074571 BFGS: 103 09:46:29 -890.709693 0.075346 BFGS: 104 09:46:29 -890.711249 0.076098 BFGS: 105 09:46:29 -890.712760 0.076871 BFGS: 106 09:46:30 -890.714222 0.077682 BFGS: 107 09:46:30 -890.715649 0.078509 BFGS: 108 09:46:32 -890.717046 0.079341 BFGS: 109 09:46:33 -890.718416 0.080172 BFGS: 110 09:46:33 -890.719759 0.081001 BFGS: 111 09:46:33 -890.721078 0.081826 BFGS: 112 09:46:34 -890.722372 0.082645 BFGS: 113 09:46:34 -890.723641 0.083458 BFGS: 114 09:46:35 -890.724886 0.084264 BFGS: 115 09:46:35 -890.726106 0.085063 BFGS: 116 09:46:36 -890.727302 0.085854 BFGS: 117 09:46:36 -890.728475 0.086638 BFGS: 118 09:46:37 -890.729623 0.087413 BFGS: 119 09:46:38 -890.730747 0.088179 BFGS: 120 09:46:38 -890.731847 0.088937 BFGS: 121 09:46:39 -890.732923 0.089685 BFGS: 122 09:46:39 -890.733975 0.090424 BFGS: 123 09:46:40 -890.735003 0.091154 BFGS: 124 09:46:40 -890.736008 0.091874 BFGS: 125 09:46:40 -890.736989 0.092583 BFGS: 126 09:46:41 -890.737947 0.093283 BFGS: 127 09:46:41 -890.738882 0.093972 BFGS: 128 09:46:42 -890.739793 0.094648 BFGS: 129 09:46:42 -890.740683 0.095298 BFGS: 130 09:46:43 -890.741545 0.095970 BFGS: 131 09:46:44 -890.742383 0.096650 BFGS: 132 09:46:44 -890.743199 0.097333 BFGS: 133 09:46:45 -890.743997 0.098013 BFGS: 134 09:46:46 -890.744776 0.098686 BFGS: 135 09:46:47 -890.745539 0.099350 BFGS: 136 09:46:47 -890.746285 0.100004 BFGS: 137 09:46:48 -890.747017 0.100648 BFGS: 138 09:46:49 -890.747735 0.101273 BFGS: 139 09:46:49 -890.748435 0.101916 BFGS: 140 09:46:50 -890.749120 0.102561 BFGS: 141 09:46:50 -890.749794 0.103200 BFGS: 142 09:46:50 -890.750457 0.103831 BFGS: 143 09:46:50 -890.751110 0.104451 BFGS: 144 09:46:51 -890.751755 0.105060 BFGS: 145 09:46:51 -890.752393 0.105656 BFGS: 146 09:46:51 -890.753024 0.106240 BFGS: 147 09:46:51 -890.753649 0.106810 BFGS: 148 09:46:52 -890.754270 0.107366 BFGS: 149 09:46:52 -890.754888 0.107908 BFGS: 150 09:46:54 -890.755504 0.108434 BFGS: 151 09:46:55 -890.756119 0.108945 BFGS: 152 09:46:56 -890.756735 0.109440 BFGS: 153 09:46:57 -890.757352 0.109919 BFGS: 154 09:46:58 -890.757972 0.110382 BFGS: 155 09:46:59 -890.758597 0.110827 BFGS: 156 09:47:00 -890.759228 0.111254 BFGS: 157 09:47:01 -890.759867 0.111664 BFGS: 158 09:47:02 -890.760516 0.112055 BFGS: 159 09:47:03 -890.761175 0.112428 BFGS: 160 09:47:04 -890.761846 0.112782 BFGS: 161 09:47:04 -890.762532 0.113117 BFGS: 162 09:47:05 -890.763234 0.113436 BFGS: 163 09:47:06 -890.763949 0.113766 BFGS: 164 09:47:07 -890.764680 0.114086 BFGS: 165 09:47:07 -890.765429 0.114390 BFGS: 166 09:47:08 -890.766197 0.114677 BFGS: 167 09:47:09 -890.766987 0.114946 BFGS: 168 09:47:09 -890.767800 0.115196 BFGS: 169 09:47:10 -890.768636 0.115427 BFGS: 170 09:47:10 -890.769497 0.115639 BFGS: 171 09:47:10 -890.770384 0.115831 BFGS: 172 09:47:11 -890.771298 0.116118 BFGS: 173 09:47:12 -890.772240 0.117067 BFGS: 174 09:47:12 -890.773211 0.117993 BFGS: 175 09:47:12 -890.774209 0.118886 BFGS: 176 09:47:13 -890.775236 0.119758 BFGS: 177 09:47:14 -890.776293 0.120610 BFGS: 178 09:47:14 -890.777382 0.121442 BFGS: 179 09:47:15 -890.778502 0.122255 BFGS: 180 09:47:16 -890.779655 0.123048 BFGS: 181 09:47:16 -890.780842 0.123821 BFGS: 182 09:47:17 -890.782063 0.124573 BFGS: 183 09:47:18 -890.783320 0.125310 BFGS: 184 09:47:18 -890.784603 0.125998 BFGS: 185 09:47:19 -890.785914 0.126657 BFGS: 186 09:47:20 -890.787256 0.127296 BFGS: 187 09:47:20 -890.788631 0.127916 BFGS: 188 09:47:21 -890.790038 0.128517 BFGS: 189 09:47:22 -890.791480 0.129099 BFGS: 190 09:47:23 -890.792956 0.129662 BFGS: 191 09:47:23 -890.794467 0.130206 BFGS: 192 09:47:24 -890.796013 0.130729 BFGS: 193 09:47:25 -890.797596 0.131232 BFGS: 194 09:47:25 -890.799215 0.131715 BFGS: 195 09:47:26 -890.800871 0.132177 BFGS: 196 09:47:27 -890.802564 0.132618 BFGS: 197 09:47:28 -890.804296 0.133038 BFGS: 198 09:47:28 -890.806065 0.133436 BFGS: 199 09:47:28 -890.807873 0.133812 BFGS: 200 09:47:29 -890.809720 0.134165 BFGS: 201 09:47:30 -890.811606 0.134496 BFGS: 202 09:47:30 -890.813532 0.134804 BFGS: 203 09:47:31 -890.815498 0.135089 BFGS: 204 09:47:32 -890.817505 0.135350 BFGS: 205 09:47:32 -890.819552 0.135587 BFGS: 206 09:47:33 -890.821639 0.135797 BFGS: 207 09:47:34 -890.823749 0.135957 BFGS: 208 09:47:34 -890.825874 0.136069 BFGS: 209 09:47:35 -890.828014 0.136152 BFGS: 210 09:47:36 -890.830170 0.136209 BFGS: 211 09:47:36 -890.832343 0.136240 BFGS: 212 09:47:37 -890.834538 0.136257 BFGS: 213 09:47:38 -890.836757 0.136262 BFGS: 214 09:47:38 -890.839002 0.136253 BFGS: 215 09:47:38 -890.841275 0.136229 BFGS: 216 09:47:39 -890.843575 0.136189 BFGS: 217 09:47:39 -890.845905 0.136134 BFGS: 218 09:47:40 -890.848264 0.136061 BFGS: 219 09:47:40 -890.850653 0.135971 BFGS: 220 09:47:41 -890.853073 0.135862 BFGS: 221 09:47:42 -890.855524 0.135735 BFGS: 222 09:47:42 -890.858007 0.135588 BFGS: 223 09:47:43 -890.860522 0.135421 BFGS: 224 09:47:43 -890.863069 0.135233 BFGS: 225 09:47:44 -890.865649 0.135024 BFGS: 226 09:47:45 -890.868263 0.134792 BFGS: 227 09:47:45 -890.870910 0.134538 BFGS: 228 09:47:46 -890.873591 0.134261 BFGS: 229 09:47:46 -890.876306 0.133959 BFGS: 230 09:47:47 -890.879055 0.133633 BFGS: 231 09:47:48 -890.881839 0.133281 BFGS: 232 09:47:48 -890.884656 0.132904 BFGS: 233 09:47:49 -890.887509 0.132499 BFGS: 234 09:47:50 -890.890396 0.132067 BFGS: 235 09:47:50 -890.893317 0.131606 BFGS: 236 09:47:51 -890.896275 0.131122 BFGS: 237 09:47:52 -890.899237 0.130579 BFGS: 238 09:47:52 -890.902210 0.130005 BFGS: 239 09:47:53 -890.905199 0.129412 BFGS: 240 09:47:53 -890.908208 0.128799 BFGS: 241 09:47:54 -890.911238 0.128165 BFGS: 242 09:47:55 -890.914290 0.127508 BFGS: 243 09:47:55 -890.917364 0.126826 BFGS: 244 09:47:57 -890.920460 0.126119 BFGS: 245 09:47:57 -890.923580 0.125386 BFGS: 246 09:47:57 -890.926722 0.124625 BFGS: 247 09:47:58 -890.929887 0.123836 BFGS: 248 09:47:58 -890.933075 0.123017 BFGS: 249 09:47:59 -890.936286 0.122168 BFGS: 250 09:47:59 -890.939519 0.121287 BFGS: 251 09:47:59 -890.942774 0.120374 BFGS: 252 09:47:59 -890.946051 0.119427 BFGS: 253 09:48:00 -890.949350 0.118446 BFGS: 254 09:48:00 -890.952669 0.117429 BFGS: 255 09:48:01 -890.956007 0.116375 BFGS: 256 09:48:01 -890.959366 0.115284 BFGS: 257 09:48:02 -890.962742 0.114153 BFGS: 258 09:48:03 -890.966137 0.112982 BFGS: 259 09:48:04 -890.969548 0.111770 BFGS: 260 09:48:04 -890.972974 0.110514 BFGS: 261 09:48:05 -890.976415 0.109215 BFGS: 262 09:48:06 -890.979868 0.107870 BFGS: 263 09:48:06 -890.983334 0.106478 BFGS: 264 09:48:07 -890.986809 0.105038 BFGS: 265 09:48:07 -890.990292 0.103547 BFGS: 266 09:48:08 -890.993782 0.102005 BFGS: 267 09:48:08 -890.997276 0.100409 BFGS: 268 09:48:09 -891.000773 0.098759 BFGS: 269 09:48:10 -891.004270 0.097051 BFGS: 270 09:48:10 -891.007765 0.095283 BFGS: 271 09:48:11 -891.011256 0.093454 BFGS: 272 09:48:11 -891.014739 0.091562 BFGS: 273 09:48:12 -891.018211 0.089603 BFGS: 274 09:48:12 -891.021670 0.087575 BFGS: 275 09:48:13 -891.025111 0.085474 BFGS: 276 09:48:13 -891.028532 0.083299 BFGS: 277 09:48:14 -891.031929 0.081044 BFGS: 278 09:48:14 -891.035296 0.078706 BFGS: 279 09:48:15 -891.038629 0.076281 BFGS: 280 09:48:15 -891.041924 0.073764 BFGS: 281 09:48:16 -891.045175 0.071149 BFGS: 282 09:48:16 -891.048377 0.068436 BFGS: 283 09:48:17 -891.051494 0.065607 BFGS: 284 09:48:17 -891.054529 0.062686 BFGS: 285 09:48:18 -891.057480 0.059668 BFGS: 286 09:48:18 -891.060343 0.056540 BFGS: 287 09:48:19 -891.063109 0.053290 BFGS: 288 09:48:19 -891.065771 0.049902 BFGS: 289 09:48:20 -891.068319 0.046359 BFGS: 290 09:48:20 -891.070740 0.042638 BFGS: 291 09:48:21 -891.073021 0.038711 BFGS: 292 09:48:21 -891.075143 0.034548 BFGS: 293 09:48:22 -891.077071 0.030093 BFGS: 294 09:48:22 -891.078777 0.025797 BFGS: 295 09:48:23 -891.080143 0.022520 BFGS: 296 09:48:24 -891.081170 0.019015 BFGS: 297 09:48:24 -891.081858 0.015177 BFGS: 298 09:48:25 -891.082219 0.010722 BFGS: 299 09:48:25 -891.082335 0.008857 BFGS: 300 09:48:26 -891.082566 0.005823 BFGS: 301 09:48:27 -891.082738 0.004126 BFGS: 302 09:48:27 -891.082883 0.003427 BFGS: 303 09:48:28 -891.082998 0.002570 BFGS: 304 09:48:28 -891.083079 0.001620 BFGS: 305 09:48:28 -891.083121 0.000654 BFGS: 306 09:48:29 -891.083126 0.000560 BFGS: 307 09:48:30 -891.083126 0.000507 BFGS: 308 09:48:30 -891.083127 0.000332 BFGS: 309 09:48:31 -891.083127 0.000223 BFGS: 310 09:48:31 -891.083127 0.000141 BFGS: 311 09:48:31 -891.083127 0.000082 BFGS: 312 09:48:32 -891.083127 0.000040 BFGS: 313 09:48:32 -891.083127 0.000020 BFGS: 314 09:48:33 -891.083127 0.000017 BFGS: 315 09:48:33 -891.083127 0.000018 BFGS: 316 09:48:34 -891.083127 0.000012 BFGS: 317 09:48:34 -891.083127 0.000005 BFGS: 318 09:48:34 -891.083127 0.000001 BFGS: 319 09:48:35 -891.083127 0.000000 BFGS: 320 09:48:35 -891.083127 0.000000 BFGS: 321 09:48:36 -891.083127 0.000000 BFGS: 322 09:48:36 -891.083127 0.000000 BFGS: 323 09:48:36 -891.083127 0.000000 Minimization converged after 323 steps. Maximum force component: 5.676581193663359e-09 eV/Angstrom Maximum stress component: 1.0204108056840354e-10 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'] basis = [[0.00000000e+00 5.74277051e-01 1.45479910e-01] [2.27575692e-35 4.25722949e-01 1.45479910e-01] [1.69034919e-35 5.74277051e-01 8.54520090e-01] [0.00000000e+00 4.25722949e-01 8.54520090e-01] [5.00000000e-01 7.42770511e-02 6.45479910e-01] [5.00000000e-01 9.25722949e-01 6.45479910e-01] [5.00000000e-01 7.42770511e-02 3.54520090e-01] [5.00000000e-01 9.25722949e-01 3.54520090e-01] [7.91003642e-01 9.25665755e-01 1.94349764e-16] [2.08996358e-01 7.43342447e-02 1.94349764e-16] [2.08996358e-01 9.25665755e-01 1.94349764e-16] [7.91003642e-01 7.43342447e-02 1.94349764e-16] [2.91003642e-01 4.25665755e-01 5.00000000e-01] [7.08996358e-01 5.74334245e-01 5.00000000e-01] [7.08996358e-01 4.25665755e-01 5.00000000e-01] [2.91003642e-01 5.74334245e-01 5.00000000e-01] [9.34639835e-01 0.00000000e+00 4.26650074e-01] [6.53601652e-02 0.00000000e+00 4.26650074e-01] [6.53601652e-02 0.00000000e+00 5.73349926e-01] [9.34639835e-01 0.00000000e+00 5.73349926e-01] [4.34639835e-01 5.00000000e-01 9.26650074e-01] [5.65360165e-01 5.00000000e-01 9.26650074e-01] [5.65360165e-01 5.00000000e-01 7.33499258e-02] [4.34639835e-01 5.00000000e-01 7.33499258e-02] [3.41138479e-01 4.21923702e-01 7.40499722e-01] [6.58861521e-01 5.78076298e-01 7.40499722e-01] [6.58861521e-01 4.21923702e-01 2.59500278e-01] [3.41138479e-01 5.78076298e-01 2.59500278e-01] [8.41138479e-01 9.21923702e-01 2.40499722e-01] [1.58861521e-01 7.80762985e-02 2.40499722e-01] [1.58861521e-01 9.21923702e-01 7.59500278e-01] [8.41138479e-01 7.80762985e-02 7.59500278e-01] [6.58861521e-01 5.78076298e-01 2.59500278e-01] [3.41138479e-01 4.21923702e-01 2.59500278e-01] [3.41138479e-01 5.78076298e-01 7.40499722e-01] [6.58861521e-01 4.21923702e-01 7.40499722e-01] [1.58861521e-01 7.80762985e-02 7.59500278e-01] [8.41138479e-01 9.21923702e-01 7.59500278e-01] [8.41138479e-01 7.80762985e-02 2.40499722e-01] [1.58861521e-01 9.21923702e-01 2.40499722e-01] [4.06426971e-01 3.68245248e-01 8.34260211e-01] [5.93573029e-01 6.31754752e-01 8.34260211e-01] [5.93573029e-01 3.68245248e-01 1.65739789e-01] [4.06426971e-01 6.31754752e-01 1.65739789e-01] [9.06426971e-01 8.68245248e-01 3.34260211e-01] [9.35730288e-02 1.31754752e-01 3.34260211e-01] [9.35730288e-02 8.68245248e-01 6.65739789e-01] [9.06426971e-01 1.31754752e-01 6.65739789e-01] [5.93573029e-01 6.31754752e-01 1.65739789e-01] [4.06426971e-01 3.68245248e-01 1.65739789e-01] [4.06426971e-01 6.31754752e-01 8.34260211e-01] [5.93573029e-01 3.68245248e-01 8.34260211e-01] [9.35730288e-02 1.31754752e-01 6.65739789e-01] [9.06426971e-01 8.68245248e-01 6.65739789e-01] [9.06426971e-01 1.31754752e-01 3.34260211e-01] [9.35730288e-02 8.68245248e-01 3.34260211e-01] [3.20387146e-01 3.46562162e-01 6.22788975e-01] [6.79612854e-01 6.53437838e-01 6.22788975e-01] [6.79612854e-01 3.46562162e-01 3.77211025e-01] [3.20387146e-01 6.53437838e-01 3.77211025e-01] [8.20387146e-01 8.46562162e-01 1.22788975e-01] [1.79612854e-01 1.53437838e-01 1.22788975e-01] [1.79612854e-01 8.46562162e-01 8.77211025e-01] [8.20387146e-01 1.53437838e-01 8.77211025e-01] [6.79612854e-01 6.53437838e-01 3.77211025e-01] [3.20387146e-01 3.46562162e-01 3.77211025e-01] [3.20387146e-01 6.53437838e-01 6.22788975e-01] [6.79612854e-01 3.46562162e-01 6.22788975e-01] [1.79612854e-01 1.53437838e-01 8.77211025e-01] [8.20387146e-01 8.46562162e-01 8.77211025e-01] [8.20387146e-01 1.53437838e-01 1.22788975e-01] [1.79612854e-01 8.46562162e-01 1.22788975e-01] [4.56485131e-01 2.62960375e-01 7.84697872e-01] [5.43514869e-01 7.37039625e-01 7.84697872e-01] [5.43514869e-01 2.62960375e-01 2.15302128e-01] [4.56485131e-01 7.37039625e-01 2.15302128e-01] [9.56485131e-01 7.62960375e-01 2.84697872e-01] [4.35148687e-02 2.37039625e-01 2.84697872e-01] [4.35148687e-02 7.62960375e-01 7.15302128e-01] [9.56485131e-01 2.37039625e-01 7.15302128e-01] [5.43514869e-01 7.37039625e-01 2.15302128e-01] [4.56485131e-01 2.62960375e-01 2.15302128e-01] [4.56485131e-01 7.37039625e-01 7.84697872e-01] [5.43514869e-01 2.62960375e-01 7.84697872e-01] [4.35148687e-02 2.37039625e-01 7.15302128e-01] [9.56485131e-01 7.62960375e-01 7.15302128e-01] [9.56485131e-01 2.37039625e-01 2.84697872e-01] [4.35148687e-02 7.62960375e-01 2.84697872e-01] [3.66231738e-01 2.14559137e-01 5.79186360e-01] [6.33768262e-01 7.85440863e-01 5.79186360e-01] [6.33768262e-01 2.14559137e-01 4.20813640e-01] [3.66231738e-01 7.85440863e-01 4.20813640e-01] [8.66231738e-01 7.14559137e-01 7.91863598e-02] [1.33768262e-01 2.85440863e-01 7.91863598e-02] [1.33768262e-01 7.14559137e-01 9.20813640e-01] [8.66231738e-01 2.85440863e-01 9.20813640e-01] [6.33768262e-01 7.85440863e-01 4.20813640e-01] [3.66231738e-01 2.14559137e-01 4.20813640e-01] [3.66231738e-01 7.85440863e-01 5.79186360e-01] [6.33768262e-01 2.14559137e-01 5.79186360e-01] [1.33768262e-01 2.85440863e-01 9.20813640e-01] [8.66231738e-01 7.14559137e-01 9.20813640e-01] [8.66231738e-01 2.85440863e-01 7.91863598e-02] [1.33768262e-01 7.14559137e-01 7.91863598e-02] [4.29033865e-01 1.71716419e-01 6.65500894e-01] [5.70966135e-01 8.28283581e-01 6.65500894e-01] [5.70966135e-01 1.71716419e-01 3.34499106e-01] [4.29033865e-01 8.28283581e-01 3.34499106e-01] [9.29033865e-01 6.71716419e-01 1.65500894e-01] [7.09661355e-02 3.28283581e-01 1.65500894e-01] [7.09661355e-02 6.71716419e-01 8.34499106e-01] [9.29033865e-01 3.28283581e-01 8.34499106e-01] [5.70966135e-01 8.28283581e-01 3.34499106e-01] [4.29033865e-01 1.71716419e-01 3.34499106e-01] [4.29033865e-01 8.28283581e-01 6.65500894e-01] [5.70966135e-01 1.71716419e-01 6.65500894e-01] [7.09661355e-02 3.28283581e-01 8.34499106e-01] [9.29033865e-01 6.71716419e-01 8.34499106e-01] [9.29033865e-01 3.28283581e-01 1.65500894e-01] [7.09661355e-02 6.71716419e-01 1.65500894e-01]] cellpar = Cell([[15.169047705849362, 0.0, 0.0], [0.0, 9.00379358885318, -1.2539068213770322e-34], [0.0, 2.2183498699947037e-31, 9.100534162006127]]) forces = [[ 0.00000000e+00 -5.67658119e-09 2.14306377e-09] [ 0.00000000e+00 5.67658119e-09 2.14306377e-09] [ 0.00000000e+00 -5.67658119e-09 -2.14306377e-09] [ 0.00000000e+00 5.67658119e-09 -2.14306377e-09] [ 0.00000000e+00 -5.67658119e-09 2.14306377e-09] [ 0.00000000e+00 5.67658119e-09 2.14306377e-09] [ 0.00000000e+00 -5.67658119e-09 -2.14306377e-09] [ 0.00000000e+00 5.67658119e-09 -2.14306377e-09] [ 6.12196006e-10 2.41096144e-09 -3.35760806e-44] [-6.12196006e-10 -2.41096144e-09 3.35760806e-44] [-6.12196006e-10 2.41096144e-09 -3.35760806e-44] [ 6.12196006e-10 -2.41096144e-09 3.35760806e-44] [ 6.12196006e-10 2.41096144e-09 -3.35760806e-44] [-6.12196006e-10 -2.41096144e-09 3.35760806e-44] [-6.12196006e-10 2.41096144e-09 -3.35760806e-44] [ 6.12196006e-10 -2.41096144e-09 3.35760806e-44] [ 2.91275458e-09 -1.94056161e-43 -7.96093866e-12] [-2.91275458e-09 -1.94056161e-43 -7.96093866e-12] [-2.91275458e-09 1.94056161e-43 7.96093866e-12] [ 2.91275458e-09 1.94056161e-43 7.96093866e-12] [ 2.91275458e-09 -1.94056161e-43 -7.96093866e-12] [-2.91275458e-09 -1.94056161e-43 -7.96093866e-12] [-2.91275458e-09 -1.66470487e-31 7.96093866e-12] [ 2.91275458e-09 1.66470487e-31 7.96093866e-12] [ 5.38827386e-10 4.36117382e-10 5.58124608e-10] [-5.38827386e-10 -4.36117382e-10 5.58124608e-10] [-5.38827386e-10 4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 -4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 4.36117382e-10 5.58124608e-10] [-5.38827386e-10 -4.36117382e-10 5.58124608e-10] [-5.38827386e-10 4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 -4.36117382e-10 -5.58124608e-10] [-5.38827386e-10 -4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 -4.36117382e-10 5.58124608e-10] [-5.38827386e-10 4.36117382e-10 5.58124608e-10] [-5.38827386e-10 -4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 4.36117382e-10 -5.58124608e-10] [ 5.38827386e-10 -4.36117382e-10 5.58124608e-10] [-5.38827386e-10 4.36117382e-10 5.58124608e-10] [-4.69821247e-10 -2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 -2.19920635e-09 2.76173719e-09] [-4.69821247e-10 2.19920635e-09 2.76173719e-09] [-4.69821247e-10 -2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 -2.19920635e-09 2.76173719e-09] [-4.69821247e-10 2.19920635e-09 2.76173719e-09] [ 4.69821247e-10 2.19920635e-09 2.76173719e-09] [-4.69821247e-10 -2.19920635e-09 2.76173719e-09] [-4.69821247e-10 2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 -2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 2.19920635e-09 2.76173719e-09] [-4.69821247e-10 -2.19920635e-09 2.76173719e-09] [-4.69821247e-10 2.19920635e-09 -2.76173719e-09] [ 4.69821247e-10 -2.19920635e-09 -2.76173719e-09] [-1.21385782e-09 -3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 -3.94165564e-10 1.22316582e-09] [-1.21385782e-09 3.94165564e-10 1.22316582e-09] [-1.21385782e-09 -3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 -3.94165564e-10 1.22316582e-09] [-1.21385782e-09 3.94165564e-10 1.22316582e-09] [ 1.21385782e-09 3.94165564e-10 1.22316582e-09] [-1.21385782e-09 -3.94165564e-10 1.22316582e-09] [-1.21385782e-09 3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 -3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 3.94165564e-10 1.22316582e-09] [-1.21385782e-09 -3.94165564e-10 1.22316582e-09] [-1.21385782e-09 3.94165564e-10 -1.22316582e-09] [ 1.21385782e-09 -3.94165564e-10 -1.22316582e-09] [-2.77257802e-09 3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 -3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 -3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 -3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 -3.79594861e-09 -4.51598995e-09] [ 2.77257802e-09 -3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 -3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 -3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 3.79594861e-09 -4.51598995e-09] [-2.77257802e-09 -3.79594861e-09 4.51598995e-09] [ 2.77257802e-09 3.79594861e-09 4.51598995e-09] [-3.38865549e-09 -2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 -2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 -2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 -2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 2.70368968e-11 -3.34015259e-09] [ 3.38865549e-09 2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 -2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 -2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 -2.70368968e-11 -3.34015259e-09] [-3.38865549e-09 2.70368968e-11 3.34015259e-09] [ 3.38865549e-09 -2.70368968e-11 3.34015259e-09] [ 4.90805980e-11 2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 -2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 -2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 -2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 -2.51833659e-09 4.16004157e-09] [-4.90805980e-11 -2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 -2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 -2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 2.51833659e-09 4.16004157e-09] [ 4.90805980e-11 -2.51833659e-09 -4.16004157e-09] [-4.90805980e-11 2.51833659e-09 -4.16004157e-09]] stress = [-1.02041081e-10 4.78654327e-11 -6.51706942e-11 2.40684447e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.131548877810748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0