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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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 16:13:40 1606.518406 89.062978 BFGS: 1 16:13:40 1433.201177 79.467381 BFGS: 2 16:13:41 1052.518182 66.870810 BFGS: 3 16:13:42 765.764036 62.172609 BFGS: 4 16:13:44 593.804198 115.718496 BFGS: 5 16:13:46 372.095833 102.080456 BFGS: 6 16:13:48 156.943507 88.728125 BFGS: 7 16:13:50 -21.503662 78.112374 BFGS: 8 16:13:51 -177.924122 71.270123 BFGS: 9 16:13:55 -307.606222 64.615235 BFGS: 10 16:13:58 -435.021501 57.489967 BFGS: 11 16:14:01 -563.369896 50.261192 BFGS: 12 16:14:04 -692.547204 43.044967 BFGS: 13 16:14:06 -813.423324 36.276149 BFGS: 14 16:14:10 -917.639695 30.305177 BFGS: 15 16:14:18 -1005.880959 25.011338 BFGS: 16 16:14:22 -1078.874062 20.307790 BFGS: 17 16:14:25 -1137.428522 16.126397 BFGS: 18 16:14:29 -1182.429276 12.409771 BFGS: 19 16:14:31 -1214.738378 9.115275 BFGS: 20 16:14:35 -1234.815283 6.198368 BFGS: 21 16:14:38 -1241.885941 3.498866 BFGS: 22 16:14:41 -1244.109829 2.833780 BFGS: 23 16:14:44 -1247.777922 1.834260 BFGS: 24 16:14:48 -1249.396125 1.470151 BFGS: 25 16:14:51 -1250.069313 1.246808 BFGS: 26 16:14:53 -1250.888628 1.080147 BFGS: 27 16:14:55 -1251.391678 1.131366 BFGS: 28 16:14:58 -1251.736821 1.248037 BFGS: 29 16:15:00 -1252.024126 1.356920 BFGS: 30 16:15:03 -1252.292570 1.443896 BFGS: 31 16:15:05 -1252.555478 1.512894 BFGS: 32 16:15:08 -1252.817232 1.568886 BFGS: 33 16:15:10 -1253.079019 1.615404 BFGS: 34 16:15:12 -1253.340861 1.654814 BFGS: 35 16:15:16 -1253.602380 1.688740 BFGS: 36 16:15:21 -1253.863104 1.718334 BFGS: 37 16:15:24 -1254.122595 1.744441 BFGS: 38 16:15:27 -1254.380489 1.767698 BFGS: 39 16:15:31 -1254.636515 1.788593 BFGS: 40 16:15:35 -1254.890482 1.807501 BFGS: 41 16:15:41 -1255.142270 1.824715 BFGS: 42 16:15:45 -1255.391819 1.840468 BFGS: 43 16:15:50 -1255.639113 1.854944 BFGS: 44 16:15:53 -1255.884172 1.868292 BFGS: 45 16:15:55 -1256.127040 1.880632 BFGS: 46 16:15:56 -1256.367776 1.892062 BFGS: 47 16:15:58 -1256.606452 1.902665 BFGS: 48 16:16:00 -1256.843146 1.912508 BFGS: 49 16:16:01 -1257.077936 1.921647 BFGS: 50 16:16:03 -1257.310903 1.942623 BFGS: 51 16:16:04 -1257.542126 1.973089 BFGS: 52 16:16:06 -1257.771682 2.002019 BFGS: 53 16:16:07 -1257.999642 2.029490 BFGS: 54 16:16:08 -1258.226077 2.055576 BFGS: 55 16:16:11 -1258.451052 2.080341 BFGS: 56 16:16:16 -1258.674627 2.103849 BFGS: 57 16:16:24 -1258.896860 2.126154 BFGS: 58 16:16:27 -1259.117804 2.147308 BFGS: 59 16:16:30 -1259.337510 2.167360 BFGS: 60 16:16:34 -1259.556024 2.186354 BFGS: 61 16:16:37 -1259.773390 2.204331 BFGS: 62 16:16:39 -1259.989647 2.221329 BFGS: 63 16:16:41 -1260.204833 2.237383 BFGS: 64 16:16:43 -1260.418984 2.252528 BFGS: 65 16:16:45 -1260.632133 2.266794 BFGS: 66 16:16:48 -1260.844309 2.280211 BFGS: 67 16:16:50 -1261.055543 2.292808 BFGS: 68 16:16:52 -1261.265861 2.304609 BFGS: 69 16:16:53 -1261.475289 2.315642 BFGS: 70 16:16:56 -1261.683850 2.325929 BFGS: 71 16:17:01 -1261.891568 2.335494 BFGS: 72 16:17:04 -1262.098463 2.344359 BFGS: 73 16:17:10 -1262.304556 2.352546 BFGS: 74 16:17:12 -1262.509866 2.360075 BFGS: 75 16:17:14 -1262.714411 2.366968 BFGS: 76 16:17:17 -1262.918209 2.373245 BFGS: 77 16:17:18 -1263.121275 2.378925 BFGS: 78 16:17:20 -1263.323625 2.384029 BFGS: 79 16:17:22 -1263.525274 2.388577 BFGS: 80 16:17:24 -1263.726235 2.392587 BFGS: 81 16:17:27 -1263.926521 2.396082 BFGS: 82 16:17:31 -1264.126145 2.399080 BFGS: 83 16:17:34 -1264.325118 2.401603 BFGS: 84 16:17:37 -1264.523450 2.403672 BFGS: 85 16:17:40 -1264.721150 2.405308 BFGS: 86 16:17:44 -1264.918228 2.406535 BFGS: 87 16:17:48 -1265.114690 2.407377 BFGS: 88 16:17:52 -1265.310545 2.407863 BFGS: 89 16:17:56 -1265.505795 2.408011 BFGS: 90 16:18:00 -1265.700442 2.407835 BFGS: 91 16:18:04 -1265.894487 2.407346 BFGS: 92 16:18:06 -1266.087930 2.406555 BFGS: 93 16:18:11 -1266.280770 2.405473 BFGS: 94 16:18:15 -1266.473009 2.404109 BFGS: 95 16:18:17 -1266.664645 2.402473 BFGS: 96 16:18:19 -1266.855679 2.400574 BFGS: 97 16:18:21 -1267.046110 2.398421 BFGS: 98 16:18:23 -1267.235938 2.396022 BFGS: 99 16:18:26 -1267.425162 2.393385 BFGS: 100 16:18:30 -1267.613783 2.390517 BFGS: 101 16:18:34 -1267.801800 2.387427 BFGS: 102 16:18:37 -1267.989213 2.384122 BFGS: 103 16:18:41 -1268.176022 2.380608 BFGS: 104 16:18:46 -1268.362226 2.376892 BFGS: 105 16:18:48 -1268.547827 2.372982 BFGS: 106 16:18:52 -1268.732823 2.368882 BFGS: 107 16:18:59 -1268.917216 2.364601 BFGS: 108 16:19:03 -1269.101005 2.360143 BFGS: 109 16:19:09 -1269.284190 2.355514 BFGS: 110 16:19:12 -1269.466772 2.350720 BFGS: 111 16:19:14 -1269.648751 2.345768 BFGS: 112 16:19:15 -1269.830127 2.340661 BFGS: 113 16:19:16 -1270.010901 2.335406 BFGS: 114 16:19:17 -1270.191074 2.330008 BFGS: 115 16:19:19 -1270.370646 2.324471 BFGS: 116 16:19:21 -1270.549617 2.318797 BFGS: 117 16:19:23 -1270.727989 2.312991 BFGS: 118 16:19:24 -1270.905761 2.307054 BFGS: 119 16:19:28 -1271.082935 2.300990 BFGS: 120 16:19:30 -1271.259511 2.294801 BFGS: 121 16:19:35 -1271.435490 2.288490 BFGS: 122 16:19:38 -1271.610874 2.282059 BFGS: 123 16:19:42 -1271.785663 2.275512 BFGS: 124 16:19:46 -1271.959858 2.268850 BFGS: 125 16:19:52 -1272.133461 2.262075 BFGS: 126 16:19:57 -1272.306473 2.255192 BFGS: 127 16:20:00 -1272.478896 2.248201 BFGS: 128 16:20:04 -1272.650730 2.241105 BFGS: 129 16:20:07 -1272.821976 2.233906 BFGS: 130 16:20:10 -1272.992637 2.226607 BFGS: 131 16:20:14 -1273.162715 2.219210 BFGS: 132 16:20:18 -1273.332209 2.211717 BFGS: 133 16:20:21 -1273.501122 2.204130 BFGS: 134 16:20:25 -1273.669456 2.196452 BFGS: 135 16:20:27 -1273.837213 2.188683 BFGS: 136 16:20:30 -1274.004393 2.180827 BFGS: 137 16:20:35 -1274.170999 2.172885 BFGS: 138 16:20:38 -1274.337031 2.164860 BFGS: 139 16:20:41 -1274.502493 2.156753 BFGS: 140 16:20:42 -1274.667386 2.148565 BFGS: 141 16:20:44 -1274.831712 2.140300 BFGS: 142 16:20:47 -1274.995472 2.131958 BFGS: 143 16:20:50 -1275.158668 2.123542 BFGS: 144 16:20:54 -1275.321302 2.115054 BFGS: 145 16:20:57 -1275.483377 2.106494 BFGS: 146 16:21:00 -1275.644893 2.097865 BFGS: 147 16:21:06 -1275.805854 2.089169 BFGS: 148 16:21:09 -1275.966260 2.080406 BFGS: 149 16:21:14 -1276.126115 2.071580 BFGS: 150 16:21:15 -1276.285419 2.062691 BFGS: 151 16:21:19 -1276.444175 2.053741 BFGS: 152 16:21:23 -1276.602385 2.044732 BFGS: 153 16:21:25 -1276.760051 2.035665 BFGS: 154 16:21:29 -1276.917175 2.026542 BFGS: 155 16:21:33 -1277.073760 2.017364 BFGS: 156 16:21:35 -1277.229807 2.008133 BFGS: 157 16:21:37 -1277.385318 1.998850 BFGS: 158 16:21:42 -1277.540296 1.989517 BFGS: 159 16:21:46 -1277.694743 1.980136 BFGS: 160 16:21:49 -1277.848661 1.970707 BFGS: 161 16:21:52 -1278.002052 1.961233 BFGS: 162 16:21:54 -1278.154919 1.951714 BFGS: 163 16:21:59 -1278.307263 1.942153 BFGS: 164 16:22:01 -1278.459088 1.932550 BFGS: 165 16:22:04 -1278.610395 1.922907 BFGS: 166 16:22:06 -1278.761187 1.913226 BFGS: 167 16:22:08 -1278.911466 1.903508 BFGS: 168 16:22:10 -1279.061234 1.893753 BFGS: 169 16:22:13 -1279.210494 1.883965 BFGS: 170 16:22:20 -1279.359249 1.874143 BFGS: 171 16:22:24 -1279.507500 1.864290 BFGS: 172 16:22:28 -1279.655250 1.854407 BFGS: 173 16:22:32 -1279.802503 1.844494 BFGS: 174 16:22:36 -1279.949259 1.834555 BFGS: 175 16:22:42 -1280.095522 1.824589 BFGS: 176 16:22:43 -1280.241295 1.814598 BFGS: 177 16:22:47 -1280.386580 1.804584 BFGS: 178 16:22:53 -1280.531379 1.794548 BFGS: 179 16:23:02 -1280.675696 1.784491 BFGS: 180 16:23:07 -1280.819532 1.774414 BFGS: 181 16:23:10 -1280.962891 1.764320 BFGS: 182 16:23:13 -1281.105776 1.754209 BFGS: 183 16:23:15 -1281.248188 1.744082 BFGS: 184 16:23:17 -1281.390132 1.733942 BFGS: 185 16:23:20 -1281.531609 1.723788 BFGS: 186 16:23:24 -1281.672623 1.713624 BFGS: 187 16:23:29 -1281.813176 1.703449 BFGS: 188 16:23:37 -1281.953272 1.693266 BFGS: 189 16:23:40 -1282.092913 1.683075 BFGS: 190 16:23:45 -1282.232102 1.672878 BFGS: 191 16:23:47 -1282.370842 1.662677 BFGS: 192 16:23:49 -1282.509136 1.652472 BFGS: 193 16:23:51 -1282.646987 1.642265 BFGS: 194 16:23:53 -1282.784398 1.632058 BFGS: 195 16:23:55 -1282.921373 1.621851 BFGS: 196 16:23:56 -1283.057913 1.611646 BFGS: 197 16:23:58 -1283.194023 1.601445 BFGS: 198 16:24:04 -1283.329706 1.591248 BFGS: 199 16:24:06 -1283.464964 1.581057 BFGS: 200 16:24:09 -1283.599801 1.570874 BFGS: 201 16:24:09 -1283.734219 1.560699 BFGS: 202 16:24:11 -1283.868223 1.550534 BFGS: 203 16:24:13 -1284.001815 1.540381 BFGS: 204 16:24:16 -1284.134999 1.530240 BFGS: 205 16:24:17 -1284.267777 1.520113 BFGS: 206 16:24:22 -1284.400153 1.510002 BFGS: 207 16:24:26 -1284.532131 1.499907 BFGS: 208 16:24:30 -1284.663713 1.489831 BFGS: 209 16:24:37 -1284.794903 1.479773 BFGS: 210 16:24:41 -1284.925704 1.469737 BFGS: 211 16:24:43 -1285.056119 1.459723 BFGS: 212 16:24:47 -1285.186152 1.449732 BFGS: 213 16:24:51 -1285.315805 1.439766 BFGS: 214 16:24:55 -1285.445084 1.429825 BFGS: 215 16:24:57 -1285.573989 1.419913 BFGS: 216 16:25:01 -1285.702526 1.410029 BFGS: 217 16:25:04 -1285.830696 1.400175 BFGS: 218 16:25:07 -1285.958504 1.390352 BFGS: 219 16:25:10 -1286.085953 1.380562 BFGS: 220 16:25:11 -1286.213045 1.370806 BFGS: 221 16:25:13 -1286.339785 1.361085 BFGS: 222 16:25:15 -1286.466176 1.351400 BFGS: 223 16:25:17 -1286.592220 1.341754 BFGS: 224 16:25:18 -1286.717921 1.332146 BFGS: 225 16:25:20 -1286.843282 1.322579 BFGS: 226 16:25:23 -1286.968307 1.313054 BFGS: 227 16:25:26 -1287.092998 1.303571 BFGS: 228 16:25:28 -1287.217360 1.294133 BFGS: 229 16:25:33 -1287.341393 1.284740 BFGS: 230 16:25:37 -1287.465103 1.275394 BFGS: 231 16:25:43 -1287.588493 1.266095 BFGS: 232 16:25:46 -1287.711564 1.256846 BFGS: 233 16:25:48 -1287.834320 1.247646 BFGS: 234 16:25:54 -1287.956765 1.238498 BFGS: 235 16:25:57 -1288.078901 1.229403 BFGS: 236 16:25:59 -1288.200731 1.220361 BFGS: 237 16:26:00 -1288.322259 1.211374 BFGS: 238 16:26:01 -1288.443486 1.202442 BFGS: 239 16:26:04 -1288.564416 1.193568 BFGS: 240 16:26:07 -1288.685052 1.184752 BFGS: 241 16:26:11 -1288.805397 1.175995 BFGS: 242 16:26:15 -1288.925452 1.167298 BFGS: 243 16:26:20 -1289.045222 1.158662 BFGS: 244 16:26:24 -1289.164708 1.150088 BFGS: 245 16:26:28 -1289.283914 1.141577 BFGS: 246 16:26:31 -1289.402842 1.133131 BFGS: 247 16:26:35 -1289.521494 1.124749 BFGS: 248 16:26:38 -1289.639874 1.116433 BFGS: 249 16:26:40 -1289.757983 1.108183 BFGS: 250 16:26:42 -1289.875824 1.100002 BFGS: 251 16:26:44 -1289.993399 1.091888 BFGS: 252 16:26:48 -1290.110712 1.083844 BFGS: 253 16:26:50 -1290.227763 1.075869 BFGS: 254 16:26:51 -1290.344557 1.067965 BFGS: 255 16:26:58 -1290.461094 1.060132 BFGS: 256 16:27:01 -1290.577377 1.052371 BFGS: 257 16:27:05 -1290.693409 1.044683 BFGS: 258 16:27:09 -1290.809192 1.037067 BFGS: 259 16:27:12 -1290.924727 1.029526 BFGS: 260 16:27:18 -1291.040017 1.022058 BFGS: 261 16:27:20 -1291.155064 1.014666 BFGS: 262 16:27:22 -1291.269871 1.007348 BFGS: 263 16:27:25 -1291.384439 1.000106 BFGS: 264 16:27:29 -1291.498769 0.992941 BFGS: 265 16:27:32 -1291.612866 0.985851 BFGS: 266 16:27:36 -1291.726729 0.978839 BFGS: 267 16:27:40 -1291.840362 0.971903 BFGS: 268 16:27:42 -1291.953765 0.965044 BFGS: 269 16:27:44 -1292.066943 0.958264 BFGS: 270 16:27:46 -1292.179895 0.951560 BFGS: 271 16:27:52 -1292.292624 0.944935 BFGS: 272 16:27:54 -1292.405132 0.938388 BFGS: 273 16:27:57 -1292.517421 0.931919 BFGS: 274 16:27:59 -1292.629493 0.925528 BFGS: 275 16:28:02 -1292.741349 0.919215 BFGS: 276 16:28:05 -1292.852992 0.912980 BFGS: 277 16:28:07 -1292.964424 0.906824 BFGS: 278 16:28:09 -1293.075646 0.900745 BFGS: 279 16:28:12 -1293.186660 0.894745 BFGS: 280 16:28:14 -1293.297468 0.888823 BFGS: 281 16:28:17 -1293.408073 0.882978 BFGS: 282 16:28:19 -1293.518476 0.877211 BFGS: 283 16:28:22 -1293.628678 0.871521 BFGS: 284 16:28:23 -1293.738683 0.865908 BFGS: 285 16:28:26 -1293.848492 0.860372 BFGS: 286 16:28:31 -1293.958106 0.854913 BFGS: 287 16:28:37 -1294.067529 0.849530 BFGS: 288 16:28:41 -1294.176762 0.844223 BFGS: 289 16:28:45 -1294.285806 0.842978 BFGS: 290 16:28:48 -1294.394666 0.843756 BFGS: 291 16:28:50 -1294.503341 0.844532 BFGS: 292 16:28:52 -1294.611835 0.845306 BFGS: 293 16:28:56 -1294.720150 0.846076 BFGS: 294 16:28:59 -1294.828287 0.846845 BFGS: 295 16:29:03 -1294.936250 0.847610 BFGS: 296 16:29:06 -1295.044040 0.848372 BFGS: 297 16:29:10 -1295.151660 0.849130 BFGS: 298 16:29:14 -1295.259112 0.849886 BFGS: 299 16:29:18 -1295.366399 0.850637 BFGS: 300 16:29:21 -1295.473523 0.851386 BFGS: 301 16:29:23 -1295.580486 0.852130 BFGS: 302 16:29:27 -1295.687292 0.852871 BFGS: 303 16:29:31 -1295.793942 0.853608 BFGS: 304 16:29:35 -1295.900440 0.854340 BFGS: 305 16:29:40 -1296.006787 0.855070 BFGS: 306 16:29:46 -1296.112987 0.855795 BFGS: 307 16:29:50 -1296.219043 0.856516 BFGS: 308 16:29:52 -1296.324957 0.857233 BFGS: 309 16:29:57 -1296.430732 0.857947 BFGS: 310 16:30:02 -1296.536372 0.858657 BFGS: 311 16:30:07 -1296.641878 0.859363 BFGS: 312 16:30:13 -1296.747255 0.860066 BFGS: 313 16:30:17 -1296.852505 0.860765 BFGS: 314 16:30:20 -1296.957631 0.861461 BFGS: 315 16:30:24 -1297.062637 0.862154 BFGS: 316 16:30:26 -1297.167526 0.862843 BFGS: 317 16:30:28 -1297.272302 0.863530 BFGS: 318 16:30:32 -1297.376967 0.864214 BFGS: 319 16:30:38 -1297.481525 0.864896 BFGS: 320 16:30:43 -1297.585979 0.865575 BFGS: 321 16:30:51 -1297.690334 0.866252 BFGS: 322 16:30:55 -1297.794593 0.866928 BFGS: 323 16:30:56 -1297.898759 0.867602 BFGS: 324 16:30:58 -1298.002837 0.868275 BFGS: 325 16:31:00 -1298.106829 0.868947 BFGS: 326 16:31:05 -1298.210741 0.869618 BFGS: 327 16:31:08 -1298.314576 0.870289 BFGS: 328 16:31:11 -1298.418338 0.870960 BFGS: 329 16:31:18 -1298.522030 0.871631 BFGS: 330 16:31:21 -1298.625659 0.872303 BFGS: 331 16:31:27 -1298.729226 0.872976 BFGS: 332 16:31:32 -1298.832738 0.873651 BFGS: 333 16:31:35 -1298.936198 0.874327 BFGS: 334 16:31:37 -1299.039610 0.875005 BFGS: 335 16:31:39 -1299.142980 0.875686 BFGS: 336 16:31:45 -1299.246311 0.876370 BFGS: 337 16:31:49 -1299.349609 0.877057 BFGS: 338 16:31:51 -1299.452878 0.877748 BFGS: 339 16:31:53 -1299.556123 0.878443 BFGS: 340 16:31:58 -1299.659349 0.879142 BFGS: 341 16:32:05 -1299.762560 0.879846 BFGS: 342 16:32:09 -1299.865763 0.880556 BFGS: 343 16:32:11 -1299.968961 0.881271 BFGS: 344 16:32:14 -1300.072160 0.881992 BFGS: 345 16:32:21 -1300.175365 0.882719 BFGS: 346 16:32:23 -1300.278582 0.883453 BFGS: 347 16:32:28 -1300.381816 0.884194 BFGS: 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713 16:44:43 -1351.211917 0.260256 BFGS: 714 16:44:44 -1351.223043 0.276168 BFGS: 715 16:44:45 -1351.250312 0.298075 BFGS: 716 16:44:46 -1351.286951 0.307688 BFGS: 717 16:44:48 -1351.323028 0.305852 BFGS: 718 16:44:51 -1351.359651 0.297439 BFGS: 719 16:44:54 -1351.396386 0.284570 BFGS: 720 16:44:56 -1351.432570 0.268446 BFGS: 721 16:44:57 -1351.467533 0.249866 BFGS: 722 16:44:58 -1351.500667 0.229410 BFGS: 723 16:45:00 -1351.531459 0.207506 BFGS: 724 16:45:02 -1351.559491 0.184472 BFGS: 725 16:45:04 -1351.584434 0.160541 BFGS: 726 16:45:06 -1351.606035 0.135882 BFGS: 727 16:45:08 -1351.624097 0.110608 BFGS: 728 16:45:10 -1351.638466 0.084795 BFGS: 729 16:45:12 -1351.649015 0.058476 BFGS: 730 16:45:15 -1351.655637 0.031633 BFGS: 731 16:45:18 -1351.658226 0.004111 BFGS: 732 16:45:21 -1351.658260 0.000407 BFGS: 733 16:45:23 -1351.658260 0.000233 BFGS: 734 16:45:24 -1351.658260 0.000024 BFGS: 735 16:45:26 -1351.658260 0.000011 BFGS: 736 16:45:28 -1351.658260 0.000001 BFGS: 737 16:45:30 -1351.658260 0.000000 BFGS: 738 16:45:31 -1351.658260 0.000000 BFGS: 739 16:45:33 -1351.658260 0.000000 Minimization converged after 739 steps. Maximum force component: 5.819416569023283e-09 eV/Angstrom Maximum stress component: 7.378625850134722e-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 6.89770257e-02 6.24672488e-01] [0.00000000e+00 9.31022974e-01 6.24672488e-01] [5.05844892e-33 6.89770257e-02 3.75327512e-01] [8.78157796e-33 9.31022974e-01 3.75327512e-01] [6.24672488e-01 1.00000000e+00 6.89770257e-02] [6.24672488e-01 1.00000000e+00 9.31022974e-01] [3.75327512e-01 1.00000000e+00 6.89770257e-02] [3.75327512e-01 1.00000000e+00 9.31022974e-01] [6.89770257e-02 6.24672488e-01 0.00000000e+00] [9.31022974e-01 6.24672488e-01 0.00000000e+00] [6.89770257e-02 3.75327512e-01 5.38917877e-33] [9.31022974e-01 3.75327512e-01 8.77265374e-33] [0.00000000e+00 5.68977026e-01 1.24672488e-01] [0.00000000e+00 4.31022974e-01 1.24672488e-01] [5.09648177e-33 5.68977026e-01 8.75327512e-01] [8.71405381e-33 4.31022974e-01 8.75327512e-01] [6.24672488e-01 5.00000000e-01 5.68977026e-01] [6.24672488e-01 5.00000000e-01 4.31022974e-01] [3.75327512e-01 5.00000000e-01 5.68977026e-01] [3.75327512e-01 5.00000000e-01 4.31022974e-01] [6.89770257e-02 1.24672488e-01 5.00000000e-01] [9.31022974e-01 1.24672488e-01 5.00000000e-01] [6.89770257e-02 8.75327512e-01 5.00000000e-01] [9.31022974e-01 8.75327512e-01 5.00000000e-01] [5.00000000e-01 6.89770257e-02 1.24672488e-01] [5.00000000e-01 9.31022974e-01 1.24672488e-01] [5.00000000e-01 6.89770257e-02 8.75327512e-01] [5.00000000e-01 9.31022974e-01 8.75327512e-01] [1.24672488e-01 1.00000000e+00 5.68977026e-01] [1.24672488e-01 1.00000000e+00 4.31022974e-01] [8.75327512e-01 1.00000000e+00 5.68977026e-01] [8.75327512e-01 1.00000000e+00 4.31022974e-01] [5.68977026e-01 6.24672488e-01 5.00000000e-01] [4.31022974e-01 6.24672488e-01 5.00000000e-01] 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[5.63828787e-01 2.95715409e-01 7.95367206e-01] [2.04632794e-01 9.36171213e-01 7.95715409e-01] [7.95367206e-01 9.36171213e-01 2.04284591e-01] [2.04632794e-01 6.38287866e-02 2.04284591e-01] [7.95367206e-01 6.38287866e-02 7.95715409e-01] [7.95715409e-01 2.04632794e-01 9.36171213e-01] [2.04284591e-01 7.95367206e-01 9.36171213e-01] [2.04284591e-01 2.04632794e-01 6.38287866e-02] [7.95715409e-01 7.95367206e-01 6.38287866e-02] [4.36171213e-01 7.95715409e-01 7.04632794e-01] [4.36171213e-01 2.04284591e-01 2.95367206e-01] [5.63828787e-01 2.04284591e-01 7.04632794e-01] [5.63828787e-01 7.95715409e-01 2.95367206e-01] [2.04632794e-01 4.36171213e-01 2.95715409e-01] [7.95367206e-01 4.36171213e-01 7.04284591e-01] [2.04632794e-01 5.63828787e-01 7.04284591e-01] [7.95367206e-01 5.63828787e-01 2.95715409e-01]] cellpar = Cell([[13.064385339522758, 4.1997663503103525e-36, 0.0], [-2.991972526220373e-36, 13.064385339522758, 0.0], [0.0, 0.0, 13.064385339522758]]) forces = [[-7.44954189e-46 3.25282686e-09 2.90526588e-09] [-4.29415952e-31 -3.25282686e-09 2.90526588e-09] [-7.44954189e-46 3.25282686e-09 -2.90526588e-09] [ 7.44954189e-46 -3.25282686e-09 -2.90526588e-09] [ 2.90526588e-09 9.33946569e-46 3.25282686e-09] [ 2.90526588e-09 -4.29415952e-31 -3.25282686e-09] [-2.90526588e-09 -9.33946569e-46 3.25282686e-09] [-2.90526588e-09 -9.33946569e-46 -3.25282686e-09] [ 3.25282686e-09 2.90526588e-09 0.00000000e+00] [-3.25282686e-09 2.90526588e-09 -4.29415952e-31] [ 3.25282686e-09 -2.90526588e-09 0.00000000e+00] [-3.25282686e-09 -2.90526588e-09 0.00000000e+00] [-7.44954189e-46 3.25282686e-09 2.90526588e-09] [ 7.44954189e-46 -3.25282686e-09 2.90526588e-09] [-7.44954189e-46 3.25282686e-09 -2.90526588e-09] [ 7.44954189e-46 -3.25282686e-09 -2.90526588e-09] [ 2.90526588e-09 9.33946569e-46 3.25282686e-09] [ 2.90526588e-09 9.33946569e-46 -3.25282686e-09] [-2.90526588e-09 -9.33946569e-46 3.25282686e-09] [-2.90526588e-09 -9.33946569e-46 -3.25282686e-09] [ 3.25282686e-09 2.90526588e-09 0.00000000e+00] 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5.81941657e-09 4.58091241e-09] [-4.58091241e-09 -6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 -5.81941657e-09] [ 4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 6.20510327e-10] [-6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 4.58091241e-09] [-4.58091241e-09 -6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 -5.81941657e-09] [ 4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 6.20510327e-10] [-6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 4.58091241e-09] [-4.58091241e-09 -6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 -5.81941657e-09] [ 4.58091241e-09 6.20510327e-10 5.81941657e-09] [-5.81941657e-09 4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [ 6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 5.81941657e-09 4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 4.58091241e-09 6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 5.81941657e-09] [-4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-5.81941657e-09 4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [ 6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 5.81941657e-09 4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 4.58091241e-09 6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 5.81941657e-09] [-4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-5.81941657e-09 4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [ 6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 5.81941657e-09 4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 4.58091241e-09 6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 5.81941657e-09] [-4.58091241e-09 -6.20510327e-10 -5.81941657e-09] [-5.81941657e-09 4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 -4.58091241e-09 6.20510327e-10] [ 5.81941657e-09 4.58091241e-09 -6.20510327e-10] [-5.81941657e-09 -4.58091241e-09 -6.20510327e-10] [ 6.20510327e-10 -5.81941657e-09 4.58091241e-09] [ 6.20510327e-10 5.81941657e-09 -4.58091241e-09] [-6.20510327e-10 5.81941657e-09 4.58091241e-09] [-6.20510327e-10 -5.81941657e-09 -4.58091241e-09] [ 4.58091241e-09 6.20510327e-10 -5.81941657e-09] [-4.58091241e-09 6.20510327e-10 5.81941657e-09] [ 4.58091241e-09 -6.20510327e-10 5.81941657e-09] [-4.58091241e-09 -6.20510327e-10 -5.81941657e-09]] stress = [7.37862585e-11 7.37862585e-11 7.37862585e-11 0.00000000e+00 0.00000000e+00 8.09501626e-63] energy per atom = -5.631909416250165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0