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: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== 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 16:55:09 -821.432540 2.0166 BFGS: 1 16:55:09 -822.104279 1.4374 BFGS: 2 16:55:09 -822.535774 0.4199 BFGS: 3 16:55:10 -822.630836 0.2944 BFGS: 4 16:55:10 -822.712323 0.1936 BFGS: 5 16:55:11 -822.748007 0.1138 BFGS: 6 16:55:11 -822.759229 0.0906 BFGS: 7 16:55:12 -822.769730 0.0902 BFGS: 8 16:55:12 -822.775790 0.0617 BFGS: 9 16:55:12 -822.778407 0.0618 BFGS: 10 16:55:12 -822.780658 0.0634 BFGS: 11 16:55:13 -822.783157 0.0665 BFGS: 12 16:55:14 -822.785462 0.0686 BFGS: 13 16:55:14 -822.787065 0.0694 BFGS: 14 16:55:15 -822.788050 0.0694 BFGS: 15 16:55:17 -822.788692 0.0691 BFGS: 16 16:55:17 -822.789109 0.0692 BFGS: 17 16:55:18 -822.789493 0.0690 BFGS: 18 16:55:19 -822.790068 0.0689 BFGS: 19 16:55:20 -822.791014 0.0677 BFGS: 20 16:55:21 -822.792342 0.0655 BFGS: 21 16:55:21 -822.793818 0.0617 BFGS: 22 16:55:22 -822.795404 0.0571 BFGS: 23 16:55:23 -822.797611 0.0593 BFGS: 24 16:55:24 -822.800188 0.0621 BFGS: 25 16:55:24 -822.802911 0.0592 BFGS: 26 16:55:25 -822.805662 0.0566 BFGS: 27 16:55:25 -822.808345 0.0529 BFGS: 28 16:55:25 -822.810905 0.0496 BFGS: 29 16:55:25 -822.813318 0.0517 BFGS: 30 16:55:26 -822.815578 0.0526 BFGS: 31 16:55:26 -822.817680 0.0520 BFGS: 32 16:55:26 -822.819619 0.0500 BFGS: 33 16:55:26 -822.821381 0.0464 BFGS: 34 16:55:26 -822.822941 0.0409 BFGS: 35 16:55:27 -822.824259 0.0335 BFGS: 36 16:55:27 -822.825262 0.0308 BFGS: 37 16:55:27 -822.825725 0.0288 BFGS: 38 16:55:27 -822.825928 0.0284 BFGS: 39 16:55:27 -822.826108 0.0285 BFGS: 40 16:55:27 -822.826176 0.0289 BFGS: 41 16:55:28 -822.826272 0.0292 BFGS: 42 16:55:28 -822.826407 0.0294 BFGS: 43 16:55:28 -822.826567 0.0291 BFGS: 44 16:55:28 -822.826689 0.0285 BFGS: 45 16:55:29 -822.826790 0.0279 BFGS: 46 16:55:29 -822.826945 0.0272 BFGS: 47 16:55:29 -822.827288 0.0265 BFGS: 48 16:55:29 -822.827977 0.0258 BFGS: 49 16:55:30 -822.828831 0.0255 BFGS: 50 16:55:30 -822.829834 0.0275 BFGS: 51 16:55:30 -822.830943 0.0315 BFGS: 52 16:55:31 -822.832120 0.0346 BFGS: 53 16:55:31 -822.833341 0.0370 BFGS: 54 16:55:31 -822.834592 0.0389 BFGS: 55 16:55:31 -822.835864 0.0404 BFGS: 56 16:55:32 -822.837151 0.0417 BFGS: 57 16:55:32 -822.838451 0.0427 BFGS: 58 16:55:33 -822.839760 0.0436 BFGS: 59 16:55:33 -822.841078 0.0443 BFGS: 60 16:55:33 -822.842401 0.0449 BFGS: 61 16:55:34 -822.843730 0.0454 BFGS: 62 16:55:34 -822.845063 0.0457 BFGS: 63 16:55:34 -822.846399 0.0461 BFGS: 64 16:55:35 -822.847737 0.0463 BFGS: 65 16:55:35 -822.849076 0.0465 BFGS: 66 16:55:36 -822.850415 0.0466 BFGS: 67 16:55:36 -822.851754 0.0467 BFGS: 68 16:55:36 -822.853091 0.0467 BFGS: 69 16:55:37 -822.854425 0.0467 BFGS: 70 16:55:37 -822.855757 0.0466 BFGS: 71 16:55:38 -822.857084 0.0465 BFGS: 72 16:55:38 -822.858408 0.0464 BFGS: 73 16:55:39 -822.859726 0.0462 BFGS: 74 16:55:39 -822.861038 0.0461 BFGS: 75 16:55:39 -822.862344 0.0458 BFGS: 76 16:55:40 -822.863643 0.0456 BFGS: 77 16:55:40 -822.864934 0.0453 BFGS: 78 16:55:41 -822.866217 0.0451 BFGS: 79 16:55:41 -822.867492 0.0448 BFGS: 80 16:55:41 -822.868758 0.0446 BFGS: 81 16:55:42 -822.870016 0.0443 BFGS: 82 16:55:42 -822.871264 0.0440 BFGS: 83 16:55:42 -822.872503 0.0436 BFGS: 84 16:55:42 -822.873733 0.0433 BFGS: 85 16:55:42 -822.874953 0.0430 BFGS: 86 16:55:43 -822.876163 0.0426 BFGS: 87 16:55:43 -822.877363 0.0422 BFGS: 88 16:55:43 -822.878552 0.0418 BFGS: 89 16:55:43 -822.879730 0.0415 BFGS: 90 16:55:43 -822.880897 0.0411 BFGS: 91 16:55:43 -822.882054 0.0407 BFGS: 92 16:55:44 -822.883199 0.0402 BFGS: 93 16:55:44 -822.884333 0.0398 BFGS: 94 16:55:44 -822.885456 0.0394 BFGS: 95 16:55:44 -822.886568 0.0390 BFGS: 96 16:55:44 -822.887669 0.0389 BFGS: 97 16:55:45 -822.888758 0.0399 BFGS: 98 16:55:45 -822.889836 0.0410 BFGS: 99 16:55:45 -822.890902 0.0421 BFGS: 100 16:55:45 -822.891956 0.0432 BFGS: 101 16:55:45 -822.892999 0.0443 BFGS: 102 16:55:46 -822.894030 0.0454 BFGS: 103 16:55:46 -822.895050 0.0464 BFGS: 104 16:55:47 -822.896057 0.0475 BFGS: 105 16:55:47 -822.897053 0.0486 BFGS: 106 16:55:48 -822.898037 0.0497 BFGS: 107 16:55:48 -822.899009 0.0507 BFGS: 108 16:55:49 -822.899970 0.0518 BFGS: 109 16:55:49 -822.900918 0.0529 BFGS: 110 16:55:49 -822.901854 0.0539 BFGS: 111 16:55:50 -822.902779 0.0550 BFGS: 112 16:55:50 -822.903692 0.0561 BFGS: 113 16:55:51 -822.904593 0.0571 BFGS: 114 16:55:51 -822.905483 0.0582 BFGS: 115 16:55:52 -822.906361 0.0592 BFGS: 116 16:55:53 -822.907227 0.0603 BFGS: 117 16:55:54 -822.908082 0.0613 BFGS: 118 16:55:54 -822.908925 0.0624 BFGS: 119 16:55:54 -822.909758 0.0634 BFGS: 120 16:55:54 -822.910579 0.0645 BFGS: 121 16:55:55 -822.911389 0.0655 BFGS: 122 16:55:55 -822.912187 0.0665 BFGS: 123 16:55:55 -822.912975 0.0676 BFGS: 124 16:55:55 -822.913753 0.0686 BFGS: 125 16:55:56 -822.914519 0.0696 BFGS: 126 16:55:56 -822.915276 0.0706 BFGS: 127 16:55:56 -822.916022 0.0717 BFGS: 128 16:55:56 -822.916758 0.0727 BFGS: 129 16:55:57 -822.917484 0.0737 BFGS: 130 16:55:57 -822.918200 0.0747 BFGS: 131 16:55:58 -822.918906 0.0758 BFGS: 132 16:55:59 -822.919602 0.0768 BFGS: 133 16:55:59 -822.920288 0.0778 BFGS: 134 16:55:59 -822.920964 0.0788 BFGS: 135 16:55:59 -822.921630 0.0798 BFGS: 136 16:56:00 -822.922287 0.0808 BFGS: 137 16:56:00 -822.922935 0.0818 BFGS: 138 16:56:01 -822.923573 0.0828 BFGS: 139 16:56:01 -822.924202 0.0838 BFGS: 140 16:56:02 -822.924822 0.0848 BFGS: 141 16:56:03 -822.925433 0.0858 BFGS: 142 16:56:03 -822.926036 0.0868 BFGS: 143 16:56:04 -822.926629 0.0878 BFGS: 144 16:56:04 -822.927215 0.0888 BFGS: 145 16:56:05 -822.927792 0.0897 BFGS: 146 16:56:05 -822.928361 0.0907 BFGS: 147 16:56:05 -822.928923 0.0917 BFGS: 148 16:56:05 -822.929476 0.0927 BFGS: 149 16:56:06 -822.930022 0.0936 BFGS: 150 16:56:06 -822.930560 0.0946 BFGS: 151 16:56:06 -822.931090 0.0956 BFGS: 152 16:56:06 -822.931614 0.0965 BFGS: 153 16:56:06 -822.932131 0.0975 BFGS: 154 16:56:07 -822.932640 0.0985 BFGS: 155 16:56:07 -822.933143 0.0994 BFGS: 156 16:56:08 -822.933640 0.1004 BFGS: 157 16:56:08 -822.934131 0.1013 BFGS: 158 16:56:09 -822.934615 0.1023 BFGS: 159 16:56:09 -822.935094 0.1032 BFGS: 160 16:56:10 -822.935567 0.1041 BFGS: 161 16:56:11 -822.936036 0.1051 BFGS: 162 16:56:12 -822.936499 0.1060 BFGS: 163 16:56:12 -822.936958 0.1069 BFGS: 164 16:56:12 -822.937413 0.1078 BFGS: 165 16:56:13 -822.937864 0.1087 BFGS: 166 16:56:13 -822.938311 0.1096 BFGS: 167 16:56:14 -822.938756 0.1105 BFGS: 168 16:56:14 -822.939197 0.1114 BFGS: 169 16:56:14 -822.939637 0.1123 BFGS: 170 16:56:14 -822.940075 0.1132 BFGS: 171 16:56:14 -822.940511 0.1140 BFGS: 172 16:56:15 -822.940947 0.1149 BFGS: 173 16:56:15 -822.941382 0.1157 BFGS: 174 16:56:15 -822.941818 0.1166 BFGS: 175 16:56:15 -822.942254 0.1174 BFGS: 176 16:56:15 -822.942691 0.1183 BFGS: 177 16:56:15 -822.943130 0.1191 BFGS: 178 16:56:16 -822.943571 0.1199 BFGS: 179 16:56:16 -822.944015 0.1207 BFGS: 180 16:56:16 -822.944462 0.1215 BFGS: 181 16:56:16 -822.944914 0.1223 BFGS: 182 16:56:17 -822.945369 0.1230 BFGS: 183 16:56:17 -822.945830 0.1238 BFGS: 184 16:56:17 -822.946297 0.1246 BFGS: 185 16:56:17 -822.946770 0.1253 BFGS: 186 16:56:17 -822.947250 0.1260 BFGS: 187 16:56:17 -822.947737 0.1268 BFGS: 188 16:56:17 -822.948231 0.1275 BFGS: 189 16:56:17 -822.948735 0.1282 BFGS: 190 16:56:18 -822.949247 0.1289 BFGS: 191 16:56:18 -822.949769 0.1295 BFGS: 192 16:56:18 -822.950301 0.1302 BFGS: 193 16:56:18 -822.950844 0.1309 BFGS: 194 16:56:18 -822.951398 0.1315 BFGS: 195 16:56:18 -822.951965 0.1321 BFGS: 196 16:56:19 -822.952543 0.1328 BFGS: 197 16:56:19 -822.953135 0.1334 BFGS: 198 16:56:19 -822.953740 0.1340 BFGS: 199 16:56:19 -822.954359 0.1345 BFGS: 200 16:56:19 -822.954991 0.1351 BFGS: 201 16:56:20 -822.955638 0.1357 BFGS: 202 16:56:20 -822.956299 0.1362 BFGS: 203 16:56:20 -822.956975 0.1367 BFGS: 204 16:56:20 -822.957667 0.1372 BFGS: 205 16:56:20 -822.958374 0.1377 BFGS: 206 16:56:20 -822.959096 0.1382 BFGS: 207 16:56:21 -822.959834 0.1387 BFGS: 208 16:56:21 -822.960589 0.1391 BFGS: 209 16:56:21 -822.961360 0.1396 BFGS: 210 16:56:21 -822.962149 0.1400 BFGS: 211 16:56:22 -822.962955 0.1404 BFGS: 212 16:56:22 -822.963777 0.1408 BFGS: 213 16:56:22 -822.964616 0.1412 BFGS: 214 16:56:22 -822.965472 0.1415 BFGS: 215 16:56:22 -822.966346 0.1419 BFGS: 216 16:56:22 -822.967238 0.1422 BFGS: 217 16:56:23 -822.968148 0.1426 BFGS: 218 16:56:23 -822.969077 0.1429 BFGS: 219 16:56:23 -822.970025 0.1432 BFGS: 220 16:56:23 -822.970992 0.1435 BFGS: 221 16:56:23 -822.971979 0.1437 BFGS: 222 16:56:23 -822.972985 0.1440 BFGS: 223 16:56:24 -822.974012 0.1442 BFGS: 224 16:56:24 -822.975059 0.1445 BFGS: 225 16:56:24 -822.976125 0.1447 BFGS: 226 16:56:24 -822.977213 0.1449 BFGS: 227 16:56:24 -822.978319 0.1451 BFGS: 228 16:56:24 -822.979446 0.1452 BFGS: 229 16:56:24 -822.980593 0.1454 BFGS: 230 16:56:24 -822.981761 0.1455 BFGS: 231 16:56:25 -822.982950 0.1456 BFGS: 232 16:56:25 -822.984160 0.1457 BFGS: 233 16:56:25 -822.985391 0.1458 BFGS: 234 16:56:25 -822.986644 0.1459 BFGS: 235 16:56:25 -822.987918 0.1459 BFGS: 236 16:56:25 -822.989214 0.1460 BFGS: 237 16:56:25 -822.990531 0.1460 BFGS: 238 16:56:25 -822.991871 0.1460 BFGS: 239 16:56:26 -822.993234 0.1460 BFGS: 240 16:56:26 -822.994619 0.1459 BFGS: 241 16:56:26 -822.996028 0.1459 BFGS: 242 16:56:26 -822.997460 0.1458 BFGS: 243 16:56:26 -822.998914 0.1457 BFGS: 244 16:56:27 -823.000392 0.1456 BFGS: 245 16:56:27 -823.001893 0.1455 BFGS: 246 16:56:27 -823.003419 0.1454 BFGS: 247 16:56:27 -823.004968 0.1452 BFGS: 248 16:56:27 -823.006540 0.1450 BFGS: 249 16:56:27 -823.008136 0.1449 BFGS: 250 16:56:27 -823.009757 0.1446 BFGS: 251 16:56:27 -823.011402 0.1444 BFGS: 252 16:56:28 -823.013073 0.1441 BFGS: 253 16:56:28 -823.014769 0.1439 BFGS: 254 16:56:28 -823.016491 0.1436 BFGS: 255 16:56:29 -823.018239 0.1433 BFGS: 256 16:56:29 -823.020013 0.1429 BFGS: 257 16:56:29 -823.021815 0.1426 BFGS: 258 16:56:30 -823.023643 0.1422 BFGS: 259 16:56:30 -823.025498 0.1418 BFGS: 260 16:56:30 -823.027379 0.1414 BFGS: 261 16:56:31 -823.029286 0.1409 BFGS: 262 16:56:31 -823.031219 0.1404 BFGS: 263 16:56:31 -823.033177 0.1399 BFGS: 264 16:56:32 -823.035157 0.1394 BFGS: 265 16:56:32 -823.037159 0.1389 BFGS: 266 16:56:33 -823.039185 0.1383 BFGS: 267 16:56:33 -823.041235 0.1377 BFGS: 268 16:56:34 -823.043309 0.1371 BFGS: 269 16:56:34 -823.045407 0.1365 BFGS: 270 16:56:34 -823.047528 0.1358 BFGS: 271 16:56:34 -823.049673 0.1351 BFGS: 272 16:56:35 -823.051843 0.1344 BFGS: 273 16:56:35 -823.054038 0.1337 BFGS: 274 16:56:35 -823.056257 0.1329 BFGS: 275 16:56:36 -823.058501 0.1321 BFGS: 276 16:56:36 -823.060769 0.1313 BFGS: 277 16:56:36 -823.063062 0.1304 BFGS: 278 16:56:36 -823.065380 0.1295 BFGS: 279 16:56:37 -823.067724 0.1286 BFGS: 280 16:56:37 -823.070093 0.1277 BFGS: 281 16:56:37 -823.072488 0.1267 BFGS: 282 16:56:37 -823.074908 0.1257 BFGS: 283 16:56:38 -823.077354 0.1247 BFGS: 284 16:56:38 -823.079826 0.1236 BFGS: 285 16:56:38 -823.082323 0.1225 BFGS: 286 16:56:38 -823.084845 0.1214 BFGS: 287 16:56:39 -823.087391 0.1202 BFGS: 288 16:56:39 -823.089961 0.1190 BFGS: 289 16:56:39 -823.092556 0.1177 BFGS: 290 16:56:39 -823.095175 0.1164 BFGS: 291 16:56:40 -823.097818 0.1151 BFGS: 292 16:56:40 -823.100483 0.1137 BFGS: 293 16:56:40 -823.103171 0.1123 BFGS: 294 16:56:40 -823.105882 0.1108 BFGS: 295 16:56:41 -823.108614 0.1093 BFGS: 296 16:56:41 -823.111368 0.1077 BFGS: 297 16:56:41 -823.114144 0.1061 BFGS: 298 16:56:42 -823.116939 0.1044 BFGS: 299 16:56:42 -823.119754 0.1027 BFGS: 300 16:56:42 -823.122588 0.1009 BFGS: 301 16:56:42 -823.125440 0.0990 BFGS: 302 16:56:42 -823.128308 0.0971 BFGS: 303 16:56:43 -823.131192 0.0951 BFGS: 304 16:56:43 -823.134090 0.0931 BFGS: 305 16:56:43 -823.137001 0.0910 BFGS: 306 16:56:44 -823.139922 0.0888 BFGS: 307 16:56:44 -823.142850 0.0865 BFGS: 308 16:56:44 -823.145783 0.0841 BFGS: 309 16:56:45 -823.148719 0.0817 BFGS: 310 16:56:45 -823.151655 0.0792 BFGS: 311 16:56:45 -823.154588 0.0765 BFGS: 312 16:56:45 -823.157513 0.0738 BFGS: 313 16:56:45 -823.160427 0.0709 BFGS: 314 16:56:46 -823.163327 0.0679 BFGS: 315 16:56:46 -823.166207 0.0648 BFGS: 316 16:56:46 -823.169060 0.0615 BFGS: 317 16:56:47 -823.171881 0.0581 BFGS: 318 16:56:47 -823.174662 0.0545 BFGS: 319 16:56:47 -823.177393 0.0507 BFGS: 320 16:56:47 -823.180066 0.0466 BFGS: 321 16:56:48 -823.182598 0.0424 BFGS: 322 16:56:48 -823.184895 0.0382 BFGS: 323 16:56:48 -823.186962 0.0339 BFGS: 324 16:56:48 -823.188800 0.0306 BFGS: 325 16:56:49 -823.190413 0.0286 BFGS: 326 16:56:49 -823.191804 0.0264 BFGS: 327 16:56:49 -823.192979 0.0241 BFGS: 328 16:56:49 -823.193943 0.0215 BFGS: 329 16:56:50 -823.194703 0.0188 BFGS: 330 16:56:50 -823.195274 0.0156 BFGS: 331 16:56:50 -823.195688 0.0119 BFGS: 332 16:56:50 -823.195971 0.0086 BFGS: 333 16:56:51 -823.196195 0.0066 BFGS: 334 16:56:51 -823.196409 0.0054 BFGS: 335 16:56:51 -823.196607 0.0050 BFGS: 336 16:56:52 -823.196782 0.0043 BFGS: 337 16:56:52 -823.196923 0.0034 BFGS: 338 16:56:52 -823.197025 0.0023 BFGS: 339 16:56:52 -823.197083 0.0011 BFGS: 340 16:56:53 -823.197095 0.0003 BFGS: 341 16:56:53 -823.197095 0.0003 BFGS: 342 16:56:53 -823.197096 0.0002 BFGS: 343 16:56:54 -823.197096 0.0001 BFGS: 344 16:56:54 -823.197096 0.0000 BFGS: 345 16:56:54 -823.197096 0.0000 BFGS: 346 16:56:55 -823.197096 0.0000 BFGS: 347 16:56:55 -823.197096 0.0000 BFGS: 348 16:56:56 -823.197096 0.0000 BFGS: 349 16:56:56 -823.197096 0.0000 BFGS: 350 16:56:56 -823.197096 0.0000 BFGS: 351 16:56:56 -823.197096 0.0000 BFGS: 352 16:56:57 -823.197096 0.0000 BFGS: 353 16:56:57 -823.197096 0.0000 Minimization converged after 353 steps. Maximum force component: 5.846448328990929e-09 eV/Angstrom Maximum stress component: 2.475259745958653e-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 = [[3.83215750e-36 5.87832085e-01 9.00640453e-02] [0.00000000e+00 4.12167915e-01 9.00640453e-02] [2.84104578e-37 5.87832085e-01 9.09935955e-01] [3.76745679e-36 4.12167915e-01 9.09935955e-01] [5.00000000e-01 8.78320850e-02 5.90064045e-01] [5.00000000e-01 9.12167915e-01 5.90064045e-01] [5.00000000e-01 8.78320850e-02 4.09935955e-01] [5.00000000e-01 9.12167915e-01 4.09935955e-01] [7.67713803e-01 9.22673465e-01 1.94349764e-16] [2.32286197e-01 7.73265351e-02 1.94349764e-16] [2.32286197e-01 9.22673465e-01 1.94349764e-16] [7.67713803e-01 7.73265351e-02 1.94349764e-16] [2.67713803e-01 4.22673465e-01 5.00000000e-01] [7.32286197e-01 5.77326535e-01 5.00000000e-01] [7.32286197e-01 4.22673465e-01 5.00000000e-01] [2.67713803e-01 5.77326535e-01 5.00000000e-01] [9.45212627e-01 0.00000000e+00 4.12709818e-01] [5.47873730e-02 0.00000000e+00 4.12709818e-01] [5.47873730e-02 0.00000000e+00 5.87290182e-01] [9.45212627e-01 0.00000000e+00 5.87290182e-01] [4.45212627e-01 5.00000000e-01 9.12709818e-01] [5.54787373e-01 5.00000000e-01 9.12709818e-01] [5.54787373e-01 5.00000000e-01 8.72901820e-02] [4.45212627e-01 5.00000000e-01 8.72901820e-02] [3.27151941e-01 4.20914409e-01 7.51826721e-01] [6.72848059e-01 5.79085591e-01 7.51826721e-01] [6.72848059e-01 4.20914409e-01 2.48173279e-01] [3.27151941e-01 5.79085591e-01 2.48173279e-01] [8.27151941e-01 9.20914409e-01 2.51826721e-01] [1.72848059e-01 7.90855914e-02 2.51826721e-01] [1.72848059e-01 9.20914409e-01 7.48173279e-01] [8.27151941e-01 7.90855914e-02 7.48173279e-01] [6.72848059e-01 5.79085591e-01 2.48173279e-01] [3.27151941e-01 4.20914409e-01 2.48173279e-01] [3.27151941e-01 5.79085591e-01 7.51826721e-01] [6.72848059e-01 4.20914409e-01 7.51826721e-01] [1.72848059e-01 7.90855914e-02 7.48173279e-01] [8.27151941e-01 9.20914409e-01 7.48173279e-01] [8.27151941e-01 7.90855914e-02 2.51826721e-01] [1.72848059e-01 9.20914409e-01 2.51826721e-01] [4.02501633e-01 3.69704533e-01 8.36657692e-01] [5.97498367e-01 6.30295467e-01 8.36657692e-01] [5.97498367e-01 3.69704533e-01 1.63342308e-01] [4.02501633e-01 6.30295467e-01 1.63342308e-01] [9.02501633e-01 8.69704533e-01 3.36657692e-01] [9.74983666e-02 1.30295467e-01 3.36657692e-01] [9.74983666e-02 8.69704533e-01 6.63342308e-01] [9.02501633e-01 1.30295467e-01 6.63342308e-01] [5.97498367e-01 6.30295467e-01 1.63342308e-01] [4.02501633e-01 3.69704533e-01 1.63342308e-01] [4.02501633e-01 6.30295467e-01 8.36657692e-01] [5.97498367e-01 3.69704533e-01 8.36657692e-01] [9.74983666e-02 1.30295467e-01 6.63342308e-01] [9.02501633e-01 8.69704533e-01 6.63342308e-01] [9.02501633e-01 1.30295467e-01 3.36657692e-01] [9.74983666e-02 8.69704533e-01 3.36657692e-01] [2.98572892e-01 3.43051528e-01 6.27914845e-01] [7.01427108e-01 6.56948472e-01 6.27914845e-01] [7.01427108e-01 3.43051528e-01 3.72085155e-01] [2.98572892e-01 6.56948472e-01 3.72085155e-01] [7.98572892e-01 8.43051528e-01 1.27914845e-01] [2.01427108e-01 1.56948472e-01 1.27914845e-01] [2.01427108e-01 8.43051528e-01 8.72085155e-01] [7.98572892e-01 1.56948472e-01 8.72085155e-01] [7.01427108e-01 6.56948472e-01 3.72085155e-01] [2.98572892e-01 3.43051528e-01 3.72085155e-01] [2.98572892e-01 6.56948472e-01 6.27914845e-01] [7.01427108e-01 3.43051528e-01 6.27914845e-01] [2.01427108e-01 1.56948472e-01 8.72085155e-01] [7.98572892e-01 8.43051528e-01 8.72085155e-01] [7.98572892e-01 1.56948472e-01 1.27914845e-01] [2.01427108e-01 8.43051528e-01 1.27914845e-01] [4.52122214e-01 2.49370692e-01 7.84923282e-01] [5.47877786e-01 7.50629308e-01 7.84923282e-01] [5.47877786e-01 2.49370692e-01 2.15076718e-01] [4.52122214e-01 7.50629308e-01 2.15076718e-01] [9.52122214e-01 7.49370692e-01 2.84923282e-01] [4.78777856e-02 2.50629308e-01 2.84923282e-01] [4.78777856e-02 7.49370692e-01 7.15076718e-01] [9.52122214e-01 2.50629308e-01 7.15076718e-01] [5.47877786e-01 7.50629308e-01 2.15076718e-01] [4.52122214e-01 2.49370692e-01 2.15076718e-01] [4.52122214e-01 7.50629308e-01 7.84923282e-01] [5.47877786e-01 2.49370692e-01 7.84923282e-01] [4.78777856e-02 2.50629308e-01 7.15076718e-01] [9.52122214e-01 7.49370692e-01 7.15076718e-01] [9.52122214e-01 2.50629308e-01 2.84923282e-01] [4.78777856e-02 7.49370692e-01 2.84923282e-01] [3.47645781e-01 2.14023823e-01 5.79032412e-01] [6.52354219e-01 7.85976177e-01 5.79032412e-01] [6.52354219e-01 2.14023823e-01 4.20967588e-01] [3.47645781e-01 7.85976177e-01 4.20967588e-01] [8.47645781e-01 7.14023823e-01 7.90324115e-02] [1.52354219e-01 2.85976177e-01 7.90324115e-02] [1.52354219e-01 7.14023823e-01 9.20967588e-01] [8.47645781e-01 2.85976177e-01 9.20967588e-01] [6.52354219e-01 7.85976177e-01 4.20967588e-01] [3.47645781e-01 2.14023823e-01 4.20967588e-01] [3.47645781e-01 7.85976177e-01 5.79032412e-01] [6.52354219e-01 2.14023823e-01 5.79032412e-01] [1.52354219e-01 2.85976177e-01 9.20967588e-01] [8.47645781e-01 7.14023823e-01 9.20967588e-01] [8.47645781e-01 2.85976177e-01 7.90324115e-02] [1.52354219e-01 7.14023823e-01 7.90324115e-02] [4.21004514e-01 1.63931370e-01 6.60899938e-01] [5.78995486e-01 8.36068630e-01 6.60899938e-01] [5.78995486e-01 1.63931370e-01 3.39100062e-01] [4.21004514e-01 8.36068630e-01 3.39100062e-01] [9.21004514e-01 6.63931370e-01 1.60899938e-01] [7.89954859e-02 3.36068630e-01 1.60899938e-01] [7.89954859e-02 6.63931370e-01 8.39100062e-01] [9.21004514e-01 3.36068630e-01 8.39100062e-01] [5.78995486e-01 8.36068630e-01 3.39100062e-01] [4.21004514e-01 1.63931370e-01 3.39100062e-01] [4.21004514e-01 8.36068630e-01 6.60899938e-01] [5.78995486e-01 1.63931370e-01 6.60899938e-01] [7.89954859e-02 3.36068630e-01 8.39100062e-01] [9.21004514e-01 6.63931370e-01 8.39100062e-01] [9.21004514e-01 3.36068630e-01 1.60899938e-01] [7.89954859e-02 6.63931370e-01 1.60899938e-01]] cellpar = Cell([[15.00834434211038, 0.0, 0.0], [0.0, 9.118717280294671, -1.2076662839130432e-33], [0.0, 2.2357276113068482e-31, 9.168787705030306]]) forces = [[ 0.00000000e+00 2.24988682e-09 2.18916078e-09] [ 0.00000000e+00 -2.24988682e-09 2.18916078e-09] [ 0.00000000e+00 2.24988682e-09 -2.18916078e-09] [ 0.00000000e+00 -2.24988682e-09 -2.18916078e-09] [ 0.00000000e+00 2.24988682e-09 2.18916078e-09] [ 0.00000000e+00 -2.24988682e-09 2.18916078e-09] [ 0.00000000e+00 2.24988682e-09 -2.18916078e-09] [ 0.00000000e+00 -2.24988682e-09 -2.18916078e-09] [ 1.11584792e-09 5.84644833e-09 -7.74292953e-43] [-1.11584792e-09 -5.84644833e-09 7.74292953e-43] [-1.11584792e-09 5.84644833e-09 -7.74292953e-43] [ 1.11584792e-09 -5.84644833e-09 7.74292953e-43] [ 1.11584792e-09 5.84644833e-09 -7.74292953e-43] [-1.11584792e-09 -5.84644833e-09 7.74292953e-43] [-1.11584792e-09 5.84644833e-09 -7.74292953e-43] [ 1.11584792e-09 -5.84644833e-09 7.74292953e-43] [ 3.22731641e-09 -1.32113846e-40 -5.41802947e-09] [-3.22731641e-09 1.79834989e-30 -5.41802947e-09] [-3.22731641e-09 1.32113846e-40 5.41802947e-09] [ 3.22731641e-09 1.32113846e-40 5.41802947e-09] [ 3.22731641e-09 -1.32113846e-40 -5.41802947e-09] [-3.22731641e-09 8.99174946e-31 -5.41802947e-09] [-3.22731641e-09 -4.49587473e-31 5.41802947e-09] [ 3.22731641e-09 1.32113846e-40 5.41802947e-09] [ 2.67372585e-09 4.97524650e-09 2.33861763e-09] [-2.67372585e-09 -4.97524650e-09 2.33861763e-09] [-2.67372585e-09 4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 -4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 4.97524650e-09 2.33861763e-09] [-2.67372585e-09 -4.97524650e-09 2.33861763e-09] [-2.67372585e-09 4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 -4.97524650e-09 -2.33861763e-09] [-2.67372585e-09 -4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 -4.97524650e-09 2.33861763e-09] [-2.67372585e-09 4.97524650e-09 2.33861763e-09] [-2.67372585e-09 -4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 4.97524650e-09 -2.33861763e-09] [ 2.67372585e-09 -4.97524650e-09 2.33861763e-09] [-2.67372585e-09 4.97524650e-09 2.33861763e-09] [ 3.71746210e-09 3.05039065e-09 2.12805510e-09] [-3.71746210e-09 -3.05039065e-09 2.12805510e-09] [-3.71746210e-09 3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 -3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 3.05039065e-09 2.12805510e-09] [-3.71746210e-09 -3.05039065e-09 2.12805510e-09] [-3.71746210e-09 3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 -3.05039065e-09 -2.12805510e-09] [-3.71746210e-09 -3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 -3.05039065e-09 2.12805510e-09] [-3.71746210e-09 3.05039065e-09 2.12805510e-09] [-3.71746210e-09 -3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 3.05039065e-09 -2.12805510e-09] [ 3.71746210e-09 -3.05039065e-09 2.12805510e-09] [-3.71746210e-09 3.05039065e-09 2.12805510e-09] [-5.53633132e-09 -2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 -2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 -2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 -2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 2.71517023e-09 -2.94338543e-09] [ 5.53633132e-09 2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 -2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 -2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 -2.71517023e-09 -2.94338543e-09] [-5.53633132e-09 2.71517023e-09 2.94338543e-09] [ 5.53633132e-09 -2.71517023e-09 2.94338543e-09] [ 2.07593924e-09 2.60596375e-09 1.25706112e-09] [-2.07593924e-09 -2.60596375e-09 1.25706112e-09] [-2.07593924e-09 2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 -2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 2.60596375e-09 1.25706112e-09] [-2.07593924e-09 -2.60596375e-09 1.25706112e-09] [-2.07593924e-09 2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 -2.60596375e-09 -1.25706112e-09] [-2.07593924e-09 -2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 -2.60596375e-09 1.25706112e-09] [-2.07593924e-09 2.60596375e-09 1.25706112e-09] [-2.07593924e-09 -2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 2.60596375e-09 -1.25706112e-09] [ 2.07593924e-09 -2.60596375e-09 1.25706112e-09] [-2.07593924e-09 2.60596375e-09 1.25706112e-09] [-1.52062487e-09 1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 -1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 1.09371171e-09 7.10073542e-10] [-1.52062487e-09 -1.09371171e-09 7.10073542e-10] [-1.52062487e-09 1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 -1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 1.09371171e-09 7.10073542e-10] [-1.52062487e-09 -1.09371171e-09 7.10073542e-10] [ 1.52062487e-09 -1.09371171e-09 7.10073542e-10] [-1.52062487e-09 1.09371171e-09 7.10073542e-10] [-1.52062487e-09 -1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 -1.09371171e-09 7.10073542e-10] [-1.52062487e-09 1.09371171e-09 7.10073542e-10] [-1.52062487e-09 -1.09371171e-09 -7.10073542e-10] [ 1.52062487e-09 1.09371171e-09 -7.10073542e-10] [-1.35715963e-09 -2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 -2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 -2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 -2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 2.47218308e-09 -2.55726460e-09] [ 1.35715963e-09 2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 -2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 -2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 -2.47218308e-09 -2.55726460e-09] [-1.35715963e-09 2.47218308e-09 2.55726460e-09] [ 1.35715963e-09 -2.47218308e-09 2.55726460e-09]] stress = [-5.43061490e-11 3.25209744e-11 -2.47525975e-10 -5.89704970e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.859975798166638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0