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 16:57:13 -875.850980 1.9055 BFGS: 1 16:57:13 -878.402065 1.3132 BFGS: 2 16:57:13 -880.582207 1.4727 BFGS: 3 16:57:13 -882.963821 1.6615 BFGS: 4 16:57:14 -884.872453 1.7694 BFGS: 5 16:57:14 -886.303187 1.3594 BFGS: 6 16:57:14 -887.107228 0.8654 BFGS: 7 16:57:14 -887.427712 0.6803 BFGS: 8 16:57:14 -887.615593 0.5467 BFGS: 9 16:57:14 -887.796065 0.7380 BFGS: 10 16:57:15 -887.978804 0.9161 BFGS: 11 16:57:15 -888.247709 0.8247 BFGS: 12 16:57:15 -888.520128 0.5544 BFGS: 13 16:57:15 -888.794957 0.5099 BFGS: 14 16:57:15 -889.071556 0.5250 BFGS: 15 16:57:15 -889.307481 0.6793 BFGS: 16 16:57:15 -889.537169 0.8783 BFGS: 17 16:57:16 -889.738709 1.0150 BFGS: 18 16:57:16 -889.894099 1.6134 BFGS: 19 16:57:16 -890.251016 0.5213 BFGS: 20 16:57:16 -890.401403 0.4028 BFGS: 21 16:57:16 -890.478806 0.3191 BFGS: 22 16:57:16 -890.510136 0.1816 BFGS: 23 16:57:16 -890.534126 0.1375 BFGS: 24 16:57:17 -890.544938 0.0726 BFGS: 25 16:57:17 -890.548816 0.0607 BFGS: 26 16:57:17 -890.551275 0.0681 BFGS: 27 16:57:17 -890.552153 0.0738 BFGS: 28 16:57:17 -890.552976 0.0774 BFGS: 29 16:57:17 -890.554014 0.0789 BFGS: 30 16:57:18 -890.555287 0.0770 BFGS: 31 16:57:18 -890.556762 0.0725 BFGS: 32 16:57:18 -890.558645 0.0653 BFGS: 33 16:57:18 -890.561030 0.0573 BFGS: 34 16:57:18 -890.563499 0.0507 BFGS: 35 16:57:18 -890.565524 0.0485 BFGS: 36 16:57:18 -890.567450 0.0482 BFGS: 37 16:57:18 -890.570455 0.0598 BFGS: 38 16:57:19 -890.575134 0.0700 BFGS: 39 16:57:19 -890.579937 0.0725 BFGS: 40 16:57:19 -890.584808 0.0706 BFGS: 41 16:57:19 -890.589494 0.0629 BFGS: 42 16:57:19 -890.593725 0.0520 BFGS: 43 16:57:20 -890.597276 0.0462 BFGS: 44 16:57:20 -890.599970 0.0481 BFGS: 45 16:57:20 -890.601715 0.0504 BFGS: 46 16:57:20 -890.602442 0.0517 BFGS: 47 16:57:20 -890.603148 0.0527 BFGS: 48 16:57:20 -890.603670 0.0530 BFGS: 49 16:57:20 -890.603923 0.0528 BFGS: 50 16:57:21 -890.604141 0.0524 BFGS: 51 16:57:21 -890.604497 0.0519 BFGS: 52 16:57:21 -890.605109 0.0515 BFGS: 53 16:57:21 -890.606029 0.0515 BFGS: 54 16:57:21 -890.607219 0.0521 BFGS: 55 16:57:21 -890.608550 0.0531 BFGS: 56 16:57:21 -890.610138 0.0540 BFGS: 57 16:57:22 -890.611954 0.0549 BFGS: 58 16:57:22 -890.613932 0.0555 BFGS: 59 16:57:22 -890.616021 0.0560 BFGS: 60 16:57:22 -890.618195 0.0584 BFGS: 61 16:57:22 -890.620435 0.0614 BFGS: 62 16:57:22 -890.622727 0.0647 BFGS: 63 16:57:22 -890.625061 0.0674 BFGS: 64 16:57:23 -890.627426 0.0696 BFGS: 65 16:57:23 -890.629817 0.0714 BFGS: 66 16:57:23 -890.632226 0.0728 BFGS: 67 16:57:23 -890.634648 0.0738 BFGS: 68 16:57:23 -890.637078 0.0747 BFGS: 69 16:57:23 -890.639511 0.0752 BFGS: 70 16:57:23 -890.641943 0.0755 BFGS: 71 16:57:24 -890.644362 0.0757 BFGS: 72 16:57:24 -890.646760 0.0757 BFGS: 73 16:57:24 -890.649144 0.0756 BFGS: 74 16:57:24 -890.651514 0.0754 BFGS: 75 16:57:24 -890.653870 0.0751 BFGS: 76 16:57:24 -890.656200 0.0746 BFGS: 77 16:57:24 -890.658506 0.0742 BFGS: 78 16:57:25 -890.660792 0.0736 BFGS: 79 16:57:25 -890.663059 0.0730 BFGS: 80 16:57:25 -890.665306 0.0724 BFGS: 81 16:57:25 -890.667532 0.0717 BFGS: 82 16:57:25 -890.669737 0.0709 BFGS: 83 16:57:26 -890.671918 0.0701 BFGS: 84 16:57:26 -890.674076 0.0693 BFGS: 85 16:57:26 -890.676210 0.0684 BFGS: 86 16:57:26 -890.678318 0.0675 BFGS: 87 16:57:26 -890.680400 0.0666 BFGS: 88 16:57:26 -890.682455 0.0657 BFGS: 89 16:57:26 -890.684483 0.0647 BFGS: 90 16:57:27 -890.686483 0.0645 BFGS: 91 16:57:27 -890.688454 0.0654 BFGS: 92 16:57:27 -890.690396 0.0662 BFGS: 93 16:57:27 -890.692308 0.0671 BFGS: 94 16:57:27 -890.694190 0.0680 BFGS: 95 16:57:27 -890.696041 0.0688 BFGS: 96 16:57:27 -890.697861 0.0697 BFGS: 97 16:57:27 -890.699649 0.0705 BFGS: 98 16:57:28 -890.701405 0.0713 BFGS: 99 16:57:28 -890.703129 0.0722 BFGS: 100 16:57:28 -890.704820 0.0730 BFGS: 101 16:57:28 -890.706478 0.0738 BFGS: 102 16:57:29 -890.708102 0.0746 BFGS: 103 16:57:29 -890.709693 0.0753 BFGS: 104 16:57:29 -890.711249 0.0761 BFGS: 105 16:57:29 -890.712760 0.0769 BFGS: 106 16:57:29 -890.714222 0.0777 BFGS: 107 16:57:29 -890.715649 0.0785 BFGS: 108 16:57:29 -890.717046 0.0793 BFGS: 109 16:57:30 -890.718416 0.0802 BFGS: 110 16:57:30 -890.719759 0.0810 BFGS: 111 16:57:30 -890.721078 0.0818 BFGS: 112 16:57:30 -890.722372 0.0826 BFGS: 113 16:57:30 -890.723641 0.0835 BFGS: 114 16:57:30 -890.724886 0.0843 BFGS: 115 16:57:30 -890.726106 0.0851 BFGS: 116 16:57:31 -890.727302 0.0859 BFGS: 117 16:57:31 -890.728475 0.0866 BFGS: 118 16:57:31 -890.729623 0.0874 BFGS: 119 16:57:31 -890.730747 0.0882 BFGS: 120 16:57:31 -890.731847 0.0889 BFGS: 121 16:57:31 -890.732923 0.0897 BFGS: 122 16:57:32 -890.733975 0.0904 BFGS: 123 16:57:32 -890.735003 0.0912 BFGS: 124 16:57:32 -890.736008 0.0919 BFGS: 125 16:57:32 -890.736989 0.0926 BFGS: 126 16:57:32 -890.737947 0.0933 BFGS: 127 16:57:32 -890.738882 0.0940 BFGS: 128 16:57:32 -890.739793 0.0946 BFGS: 129 16:57:33 -890.740683 0.0953 BFGS: 130 16:57:33 -890.741545 0.0960 BFGS: 131 16:57:33 -890.742383 0.0966 BFGS: 132 16:57:33 -890.743199 0.0973 BFGS: 133 16:57:33 -890.743997 0.0980 BFGS: 134 16:57:33 -890.744776 0.0987 BFGS: 135 16:57:34 -890.745539 0.0994 BFGS: 136 16:57:34 -890.746285 0.1000 BFGS: 137 16:57:34 -890.747017 0.1006 BFGS: 138 16:57:34 -890.747735 0.1013 BFGS: 139 16:57:35 -890.748435 0.1019 BFGS: 140 16:57:35 -890.749120 0.1026 BFGS: 141 16:57:35 -890.749794 0.1032 BFGS: 142 16:57:35 -890.750457 0.1038 BFGS: 143 16:57:36 -890.751110 0.1045 BFGS: 144 16:57:36 -890.751755 0.1051 BFGS: 145 16:57:36 -890.752393 0.1057 BFGS: 146 16:57:37 -890.753024 0.1062 BFGS: 147 16:57:37 -890.753649 0.1068 BFGS: 148 16:57:37 -890.754270 0.1074 BFGS: 149 16:57:38 -890.754888 0.1079 BFGS: 150 16:57:38 -890.755504 0.1084 BFGS: 151 16:57:38 -890.756119 0.1089 BFGS: 152 16:57:38 -890.756735 0.1094 BFGS: 153 16:57:39 -890.757352 0.1099 BFGS: 154 16:57:39 -890.757972 0.1104 BFGS: 155 16:57:39 -890.758597 0.1108 BFGS: 156 16:57:40 -890.759228 0.1113 BFGS: 157 16:57:40 -890.759867 0.1117 BFGS: 158 16:57:40 -890.760516 0.1121 BFGS: 159 16:57:41 -890.761175 0.1124 BFGS: 160 16:57:41 -890.761846 0.1128 BFGS: 161 16:57:41 -890.762532 0.1131 BFGS: 162 16:57:42 -890.763234 0.1134 BFGS: 163 16:57:42 -890.763949 0.1138 BFGS: 164 16:57:42 -890.764680 0.1141 BFGS: 165 16:57:43 -890.765429 0.1144 BFGS: 166 16:57:43 -890.766197 0.1147 BFGS: 167 16:57:43 -890.766987 0.1149 BFGS: 168 16:57:43 -890.767800 0.1152 BFGS: 169 16:57:44 -890.768636 0.1154 BFGS: 170 16:57:44 -890.769497 0.1156 BFGS: 171 16:57:44 -890.770384 0.1158 BFGS: 172 16:57:45 -890.771298 0.1161 BFGS: 173 16:57:45 -890.772240 0.1171 BFGS: 174 16:57:45 -890.773211 0.1180 BFGS: 175 16:57:45 -890.774209 0.1189 BFGS: 176 16:57:46 -890.775236 0.1198 BFGS: 177 16:57:46 -890.776293 0.1206 BFGS: 178 16:57:46 -890.777382 0.1214 BFGS: 179 16:57:46 -890.778502 0.1223 BFGS: 180 16:57:47 -890.779655 0.1230 BFGS: 181 16:57:47 -890.780842 0.1238 BFGS: 182 16:57:47 -890.782063 0.1246 BFGS: 183 16:57:48 -890.783320 0.1253 BFGS: 184 16:57:48 -890.784603 0.1260 BFGS: 185 16:57:48 -890.785914 0.1267 BFGS: 186 16:57:48 -890.787256 0.1273 BFGS: 187 16:57:49 -890.788631 0.1279 BFGS: 188 16:57:49 -890.790038 0.1285 BFGS: 189 16:57:49 -890.791480 0.1291 BFGS: 190 16:57:50 -890.792956 0.1297 BFGS: 191 16:57:50 -890.794467 0.1302 BFGS: 192 16:57:50 -890.796013 0.1307 BFGS: 193 16:57:51 -890.797596 0.1312 BFGS: 194 16:57:51 -890.799215 0.1317 BFGS: 195 16:57:51 -890.800871 0.1322 BFGS: 196 16:57:52 -890.802564 0.1326 BFGS: 197 16:57:52 -890.804296 0.1330 BFGS: 198 16:57:53 -890.806065 0.1334 BFGS: 199 16:57:53 -890.807873 0.1338 BFGS: 200 16:57:53 -890.809720 0.1342 BFGS: 201 16:57:54 -890.811606 0.1345 BFGS: 202 16:57:54 -890.813532 0.1348 BFGS: 203 16:57:54 -890.815498 0.1351 BFGS: 204 16:57:54 -890.817505 0.1354 BFGS: 205 16:57:54 -890.819552 0.1356 BFGS: 206 16:57:54 -890.821639 0.1358 BFGS: 207 16:57:55 -890.823749 0.1360 BFGS: 208 16:57:55 -890.825874 0.1361 BFGS: 209 16:57:55 -890.828014 0.1362 BFGS: 210 16:57:56 -890.830170 0.1362 BFGS: 211 16:57:56 -890.832343 0.1362 BFGS: 212 16:57:56 -890.834538 0.1363 BFGS: 213 16:57:57 -890.836757 0.1363 BFGS: 214 16:57:57 -890.839002 0.1363 BFGS: 215 16:57:57 -890.841275 0.1362 BFGS: 216 16:57:57 -890.843575 0.1362 BFGS: 217 16:57:58 -890.845905 0.1361 BFGS: 218 16:57:58 -890.848264 0.1361 BFGS: 219 16:57:58 -890.850653 0.1360 BFGS: 220 16:57:58 -890.853073 0.1359 BFGS: 221 16:57:58 -890.855524 0.1357 BFGS: 222 16:57:59 -890.858007 0.1356 BFGS: 223 16:57:59 -890.860522 0.1354 BFGS: 224 16:57:59 -890.863069 0.1352 BFGS: 225 16:57:59 -890.865649 0.1350 BFGS: 226 16:58:00 -890.868263 0.1348 BFGS: 227 16:58:00 -890.870910 0.1345 BFGS: 228 16:58:01 -890.873591 0.1343 BFGS: 229 16:58:01 -890.876306 0.1340 BFGS: 230 16:58:01 -890.879055 0.1336 BFGS: 231 16:58:01 -890.881839 0.1333 BFGS: 232 16:58:02 -890.884656 0.1329 BFGS: 233 16:58:02 -890.887509 0.1325 BFGS: 234 16:58:02 -890.890396 0.1321 BFGS: 235 16:58:03 -890.893317 0.1316 BFGS: 236 16:58:03 -890.896275 0.1311 BFGS: 237 16:58:03 -890.899237 0.1306 BFGS: 238 16:58:04 -890.902210 0.1300 BFGS: 239 16:58:04 -890.905199 0.1294 BFGS: 240 16:58:04 -890.908208 0.1288 BFGS: 241 16:58:04 -890.911238 0.1282 BFGS: 242 16:58:05 -890.914290 0.1275 BFGS: 243 16:58:05 -890.917364 0.1268 BFGS: 244 16:58:05 -890.920460 0.1261 BFGS: 245 16:58:06 -890.923580 0.1254 BFGS: 246 16:58:06 -890.926722 0.1246 BFGS: 247 16:58:06 -890.929887 0.1238 BFGS: 248 16:58:07 -890.933075 0.1230 BFGS: 249 16:58:07 -890.936286 0.1222 BFGS: 250 16:58:07 -890.939519 0.1213 BFGS: 251 16:58:08 -890.942774 0.1204 BFGS: 252 16:58:08 -890.946051 0.1194 BFGS: 253 16:58:08 -890.949350 0.1184 BFGS: 254 16:58:09 -890.952669 0.1174 BFGS: 255 16:58:09 -890.956007 0.1164 BFGS: 256 16:58:09 -890.959366 0.1153 BFGS: 257 16:58:10 -890.962742 0.1142 BFGS: 258 16:58:10 -890.966137 0.1130 BFGS: 259 16:58:10 -890.969548 0.1118 BFGS: 260 16:58:11 -890.972974 0.1105 BFGS: 261 16:58:11 -890.976415 0.1092 BFGS: 262 16:58:11 -890.979868 0.1079 BFGS: 263 16:58:11 -890.983334 0.1065 BFGS: 264 16:58:12 -890.986809 0.1050 BFGS: 265 16:58:12 -890.990292 0.1035 BFGS: 266 16:58:12 -890.993782 0.1020 BFGS: 267 16:58:13 -890.997276 0.1004 BFGS: 268 16:58:13 -891.000773 0.0988 BFGS: 269 16:58:13 -891.004270 0.0971 BFGS: 270 16:58:14 -891.007765 0.0953 BFGS: 271 16:58:14 -891.011256 0.0935 BFGS: 272 16:58:15 -891.014739 0.0916 BFGS: 273 16:58:15 -891.018211 0.0896 BFGS: 274 16:58:15 -891.021670 0.0876 BFGS: 275 16:58:16 -891.025111 0.0855 BFGS: 276 16:58:16 -891.028532 0.0833 BFGS: 277 16:58:17 -891.031929 0.0810 BFGS: 278 16:58:17 -891.035296 0.0787 BFGS: 279 16:58:17 -891.038629 0.0763 BFGS: 280 16:58:18 -891.041924 0.0738 BFGS: 281 16:58:18 -891.045175 0.0711 BFGS: 282 16:58:18 -891.048377 0.0684 BFGS: 283 16:58:18 -891.051494 0.0656 BFGS: 284 16:58:19 -891.054529 0.0627 BFGS: 285 16:58:19 -891.057480 0.0597 BFGS: 286 16:58:19 -891.060343 0.0565 BFGS: 287 16:58:19 -891.063109 0.0533 BFGS: 288 16:58:20 -891.065771 0.0499 BFGS: 289 16:58:20 -891.068319 0.0464 BFGS: 290 16:58:20 -891.070740 0.0426 BFGS: 291 16:58:21 -891.073021 0.0387 BFGS: 292 16:58:21 -891.075143 0.0345 BFGS: 293 16:58:21 -891.077071 0.0301 BFGS: 294 16:58:21 -891.078777 0.0258 BFGS: 295 16:58:22 -891.080143 0.0225 BFGS: 296 16:58:22 -891.081170 0.0190 BFGS: 297 16:58:22 -891.081858 0.0152 BFGS: 298 16:58:23 -891.082219 0.0107 BFGS: 299 16:58:23 -891.082335 0.0089 BFGS: 300 16:58:23 -891.082566 0.0058 BFGS: 301 16:58:23 -891.082738 0.0041 BFGS: 302 16:58:24 -891.082883 0.0034 BFGS: 303 16:58:24 -891.082998 0.0026 BFGS: 304 16:58:24 -891.083079 0.0016 BFGS: 305 16:58:24 -891.083121 0.0007 BFGS: 306 16:58:25 -891.083126 0.0006 BFGS: 307 16:58:25 -891.083126 0.0005 BFGS: 308 16:58:25 -891.083127 0.0003 BFGS: 309 16:58:26 -891.083127 0.0002 BFGS: 310 16:58:26 -891.083127 0.0001 BFGS: 311 16:58:26 -891.083127 0.0001 BFGS: 312 16:58:26 -891.083127 0.0000 BFGS: 313 16:58:27 -891.083127 0.0000 BFGS: 314 16:58:27 -891.083127 0.0000 BFGS: 315 16:58:27 -891.083127 0.0000 BFGS: 316 16:58:27 -891.083127 0.0000 BFGS: 317 16:58:28 -891.083127 0.0000 BFGS: 318 16:58:28 -891.083127 0.0000 BFGS: 319 16:58:28 -891.083127 0.0000 BFGS: 320 16:58:28 -891.083127 0.0000 BFGS: 321 16:58:28 -891.083127 0.0000 BFGS: 322 16:58:29 -891.083127 0.0000 BFGS: 323 16:58:29 -891.083127 0.0000 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