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_KimJungLee_2009_FeTiC__SM_531038274471_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 15:16:46 -1629.764945 1.683122 BFGS: 1 15:16:47 -1633.772192 0.394440 BFGS: 2 15:16:47 -1633.976311 0.196221 BFGS: 3 15:16:48 -1634.082931 0.164542 BFGS: 4 15:16:49 -1634.219516 0.240381 BFGS: 5 15:16:53 -1634.264652 0.108734 BFGS: 6 15:16:55 -1634.277149 0.086529 BFGS: 7 15:16:59 -1634.279670 0.087328 BFGS: 8 15:17:02 -1634.280795 0.088574 BFGS: 9 15:17:05 -1634.281802 0.090043 BFGS: 10 15:17:08 -1634.282796 0.091024 BFGS: 11 15:17:12 -1634.285509 0.092636 BFGS: 12 15:17:14 -1634.292167 0.095047 BFGS: 13 15:17:16 -1634.300472 0.099461 BFGS: 14 15:17:18 -1634.309679 0.115728 BFGS: 15 15:17:22 -1634.319586 0.127783 BFGS: 16 15:17:24 -1634.330004 0.137330 BFGS: 17 15:17:26 -1634.340803 0.145232 BFGS: 18 15:17:27 -1634.351895 0.151986 BFGS: 19 15:17:31 -1634.363220 0.157897 BFGS: 20 15:17:35 -1634.374731 0.163168 BFGS: 21 15:17:40 -1634.386397 0.167941 BFGS: 22 15:17:42 -1634.398193 0.172315 BFGS: 23 15:17:45 -1634.410097 0.176367 BFGS: 24 15:17:48 -1634.422095 0.180153 BFGS: 25 15:17:53 -1634.434173 0.183721 BFGS: 26 15:17:56 -1634.446320 0.187104 BFGS: 27 15:17:58 -1634.458528 0.190335 BFGS: 28 15:18:00 -1634.470787 0.193435 BFGS: 29 15:18:05 -1634.483091 0.196428 BFGS: 30 15:18:10 -1634.495433 0.199330 BFGS: 31 15:18:12 -1634.507807 0.202157 BFGS: 32 15:18:14 -1634.520208 0.204923 BFGS: 33 15:18:15 -1634.532631 0.207641 BFGS: 34 15:18:16 -1634.545069 0.210323 BFGS: 35 15:18:17 -1634.557519 0.212981 BFGS: 36 15:18:18 -1634.569972 0.215627 BFGS: 37 15:18:20 -1634.582382 0.218345 BFGS: 38 15:18:22 -1634.594684 0.221260 BFGS: 39 15:18:24 -1634.606784 0.224510 BFGS: 40 15:18:25 -1634.618541 0.228320 BFGS: 41 15:18:27 -1634.629708 0.233042 BFGS: 42 15:18:28 -1634.639906 0.239042 BFGS: 43 15:18:31 -1634.653024 0.237241 BFGS: 44 15:18:32 -1634.665185 0.238747 BFGS: 45 15:18:33 -1634.677521 0.240037 BFGS: 46 15:18:35 -1634.689986 0.241222 BFGS: 47 15:18:36 -1634.702550 0.242327 BFGS: 48 15:18:37 -1634.715190 0.243373 BFGS: 49 15:18:38 -1634.727887 0.244377 BFGS: 50 15:18:40 -1634.740626 0.245350 BFGS: 51 15:18:42 -1634.753395 0.246303 BFGS: 52 15:18:43 -1634.766181 0.247243 BFGS: 53 15:18:44 -1634.778971 0.248178 BFGS: 54 15:18:46 -1634.791775 0.249103 BFGS: 55 15:18:48 -1634.804600 0.250008 BFGS: 56 15:18:49 -1634.817453 0.250889 BFGS: 57 15:18:51 -1634.830341 0.251744 BFGS: 58 15:18:52 -1634.843270 0.252567 BFGS: 59 15:18:53 -1634.856245 0.253357 BFGS: 60 15:18:55 -1634.869270 0.254110 BFGS: 61 15:18:56 -1634.882349 0.254826 BFGS: 62 15:18:57 -1634.895487 0.255502 BFGS: 63 15:18:58 -1634.908686 0.256138 BFGS: 64 15:18:59 -1634.921947 0.256734 BFGS: 65 15:19:01 -1634.935273 0.257289 BFGS: 66 15:19:02 -1634.948665 0.257804 BFGS: 67 15:19:03 -1634.962122 0.258280 BFGS: 68 15:19:04 -1634.975646 0.258717 BFGS: 69 15:19:05 -1634.989235 0.259116 BFGS: 70 15:19:06 -1635.002890 0.259480 BFGS: 71 15:19:08 -1635.016609 0.259808 BFGS: 72 15:19:12 -1635.030391 0.260102 BFGS: 73 15:19:13 -1635.044235 0.260364 BFGS: 74 15:19:15 -1635.058139 0.260595 BFGS: 75 15:19:17 -1635.072103 0.260796 BFGS: 76 15:19:18 -1635.086124 0.260969 BFGS: 77 15:19:19 -1635.100201 0.261115 BFGS: 78 15:19:21 -1635.114332 0.261236 BFGS: 79 15:19:22 -1635.128515 0.261334 BFGS: 80 15:19:23 -1635.142749 0.261408 BFGS: 81 15:19:25 -1635.157032 0.261461 BFGS: 82 15:19:26 -1635.171362 0.261493 BFGS: 83 15:19:27 -1635.185738 0.261507 BFGS: 84 15:19:29 -1635.200158 0.261503 BFGS: 85 15:19:31 -1635.214620 0.261481 BFGS: 86 15:19:32 -1635.229124 0.261444 BFGS: 87 15:19:34 -1635.243668 0.261391 BFGS: 88 15:19:35 -1635.258250 0.261325 BFGS: 89 15:19:36 -1635.272869 0.261245 BFGS: 90 15:19:37 -1635.287524 0.261153 BFGS: 91 15:19:39 -1635.302213 0.261049 BFGS: 92 15:19:40 -1635.316936 0.260934 BFGS: 93 15:19:41 -1635.331692 0.260810 BFGS: 94 15:19:43 -1635.346478 0.260675 BFGS: 95 15:19:44 -1635.361296 0.260531 BFGS: 96 15:19:46 -1635.376142 0.260379 BFGS: 97 15:19:48 -1635.391018 0.260219 BFGS: 98 15:19:49 -1635.405921 0.260052 BFGS: 99 15:19:51 -1635.420850 0.259878 BFGS: 100 15:19:51 -1635.435807 0.259697 BFGS: 101 15:19:53 -1635.450788 0.259511 BFGS: 102 15:19:54 -1635.465794 0.259319 BFGS: 103 15:19:56 -1635.480825 0.259121 BFGS: 104 15:19:57 -1635.495879 0.258919 BFGS: 105 15:19:58 -1635.510956 0.258712 BFGS: 106 15:19:59 -1635.526055 0.258501 BFGS: 107 15:20:00 -1635.541176 0.258287 BFGS: 108 15:20:01 -1635.556319 0.258068 BFGS: 109 15:20:02 -1635.571482 0.257846 BFGS: 110 15:20:03 -1635.586666 0.257621 BFGS: 111 15:20:04 -1635.601870 0.257394 BFGS: 112 15:20:05 -1635.617094 0.257163 BFGS: 113 15:20:06 -1635.632337 0.256930 BFGS: 114 15:20:07 -1635.647598 0.256695 BFGS: 115 15:20:08 -1635.662879 0.256458 BFGS: 116 15:20:09 -1635.678178 0.256219 BFGS: 117 15:20:10 -1635.693494 0.255978 BFGS: 118 15:20:11 -1635.708829 0.255736 BFGS: 119 15:20:12 -1635.724181 0.255492 BFGS: 120 15:20:14 -1635.739550 0.255247 BFGS: 121 15:20:15 -1635.754936 0.255001 BFGS: 122 15:20:16 -1635.770338 0.254754 BFGS: 123 15:20:17 -1635.785757 0.254506 BFGS: 124 15:20:19 -1635.801193 0.254257 BFGS: 125 15:20:20 -1635.816644 0.254007 BFGS: 126 15:20:20 -1635.832112 0.253757 BFGS: 127 15:20:22 -1635.847595 0.253506 BFGS: 128 15:20:23 -1635.863093 0.253255 BFGS: 129 15:20:25 -1635.878607 0.253003 BFGS: 130 15:20:27 -1635.894137 0.252751 BFGS: 131 15:20:28 -1635.909681 0.252499 BFGS: 132 15:20:29 -1635.925240 0.252247 BFGS: 133 15:20:31 -1635.940814 0.251994 BFGS: 134 15:20:32 -1635.956403 0.251742 BFGS: 135 15:20:34 -1635.972007 0.251489 BFGS: 136 15:20:34 -1635.987624 0.251237 BFGS: 137 15:20:36 -1636.003257 0.250985 BFGS: 138 15:20:38 -1636.018903 0.250732 BFGS: 139 15:20:41 -1636.034564 0.250481 BFGS: 140 15:20:42 -1636.050239 0.250229 BFGS: 141 15:20:43 -1636.065928 0.249977 BFGS: 142 15:20:45 -1636.081630 0.249726 BFGS: 143 15:20:46 -1636.097347 0.249475 BFGS: 144 15:20:48 -1636.113077 0.249225 BFGS: 145 15:20:49 -1636.128821 0.248975 BFGS: 146 15:20:50 -1636.144578 0.248725 BFGS: 147 15:20:51 -1636.160349 0.248476 BFGS: 148 15:20:52 -1636.176134 0.248228 BFGS: 149 15:20:57 -1636.191932 0.247979 BFGS: 150 15:20:59 -1636.207743 0.247732 BFGS: 151 15:21:01 -1636.223568 0.247484 BFGS: 152 15:21:04 -1636.239406 0.247238 BFGS: 153 15:21:07 -1636.255257 0.246992 BFGS: 154 15:21:11 -1636.271121 0.246746 BFGS: 155 15:21:14 -1636.286999 0.246501 BFGS: 156 15:21:17 -1636.302889 0.246257 BFGS: 157 15:21:20 -1636.318792 0.246013 BFGS: 158 15:21:24 -1636.334709 0.245770 BFGS: 159 15:21:28 -1636.350638 0.245527 BFGS: 160 15:21:30 -1636.366581 0.245285 BFGS: 161 15:21:33 -1636.382536 0.245044 BFGS: 162 15:21:37 -1636.398504 0.244804 BFGS: 163 15:21:41 -1636.414484 0.244564 BFGS: 164 15:21:46 -1636.430478 0.244324 BFGS: 165 15:21:53 -1636.446484 0.244086 BFGS: 166 15:21:57 -1636.462503 0.243848 BFGS: 167 15:22:00 -1636.478535 0.243610 BFGS: 168 15:22:04 -1636.494579 0.243374 BFGS: 169 15:22:08 -1636.510636 0.243138 BFGS: 170 15:22:10 -1636.526706 0.242902 BFGS: 171 15:22:22 -1636.542788 0.242668 BFGS: 172 15:22:24 -1636.558883 0.242434 BFGS: 173 15:22:27 -1636.574990 0.242200 BFGS: 174 15:22:33 -1636.591110 0.241968 BFGS: 175 15:22:36 -1636.607242 0.241736 BFGS: 176 15:22:38 -1636.623387 0.241504 BFGS: 177 15:22:41 -1636.639544 0.241274 BFGS: 178 15:22:44 -1636.655714 0.241044 BFGS: 179 15:22:48 -1636.671896 0.240815 BFGS: 180 15:22:54 -1636.688091 0.240586 BFGS: 181 15:23:02 -1636.704298 0.240358 BFGS: 182 15:23:06 -1636.720517 0.240131 BFGS: 183 15:23:07 -1636.736749 0.239904 BFGS: 184 15:23:09 -1636.752993 0.239678 BFGS: 185 15:23:15 -1636.769249 0.239453 BFGS: 186 15:23:21 -1636.785518 0.239228 BFGS: 187 15:23:24 -1636.801799 0.239004 BFGS: 188 15:23:27 -1636.818093 0.238781 BFGS: 189 15:23:32 -1636.834399 0.238558 BFGS: 190 15:23:36 -1636.850717 0.238336 BFGS: 191 15:23:37 -1636.867047 0.238114 BFGS: 192 15:23:38 -1636.883390 0.237893 BFGS: 193 15:23:39 -1636.899745 0.237673 BFGS: 194 15:23:40 -1636.916112 0.237453 BFGS: 195 15:23:44 -1636.932492 0.237234 BFGS: 196 15:23:45 -1636.948884 0.237016 BFGS: 197 15:23:50 -1636.965288 0.236798 BFGS: 198 15:23:52 -1636.981705 0.236581 BFGS: 199 15:23:54 -1636.998133 0.236364 BFGS: 200 15:23:57 -1637.014574 0.236148 BFGS: 201 15:23:59 -1637.031028 0.235933 BFGS: 202 15:24:04 -1637.047493 0.235718 BFGS: 203 15:24:06 -1637.063971 0.235503 BFGS: 204 15:24:07 -1637.080461 0.235289 BFGS: 205 15:24:09 -1637.096964 0.235076 BFGS: 206 15:24:13 -1637.113478 0.234863 BFGS: 207 15:24:16 -1637.130005 0.234651 BFGS: 208 15:24:18 -1637.146545 0.234440 BFGS: 209 15:24:20 -1637.163096 0.234228 BFGS: 210 15:24:23 -1637.179660 0.234018 BFGS: 211 15:24:25 -1637.196236 0.233808 BFGS: 212 15:24:30 -1637.212825 0.233598 BFGS: 213 15:24:31 -1637.229426 0.233389 BFGS: 214 15:24:32 -1637.246039 0.233180 BFGS: 215 15:24:34 -1637.262665 0.232972 BFGS: 216 15:24:35 -1637.279302 0.232765 BFGS: 217 15:24:36 -1637.295953 0.232557 BFGS: 218 15:24:40 -1637.312615 0.232351 BFGS: 219 15:24:45 -1637.329290 0.232144 BFGS: 220 15:24:49 -1637.345978 0.231939 BFGS: 221 15:24:52 -1637.362678 0.231733 BFGS: 222 15:24:54 -1637.379390 0.231528 BFGS: 223 15:24:59 -1637.396115 0.231324 BFGS: 224 15:25:03 -1637.412852 0.231120 BFGS: 225 15:25:06 -1637.429602 0.230916 BFGS: 226 15:25:08 -1637.446364 0.230713 BFGS: 227 15:25:10 -1637.463138 0.230510 BFGS: 228 15:25:12 -1637.479926 0.230307 BFGS: 229 15:25:16 -1637.496725 0.230105 BFGS: 230 15:25:18 -1637.513538 0.229903 BFGS: 231 15:25:20 -1637.530363 0.229702 BFGS: 232 15:25:22 -1637.547200 0.229501 BFGS: 233 15:25:23 -1637.564050 0.229300 BFGS: 234 15:25:25 -1637.580913 0.229100 BFGS: 235 15:25:27 -1637.597789 0.228900 BFGS: 236 15:25:29 -1637.614677 0.228700 BFGS: 237 15:25:33 -1637.631578 0.228501 BFGS: 238 15:25:35 -1637.648492 0.228302 BFGS: 239 15:25:36 -1637.665418 0.228103 BFGS: 240 15:25:41 -1637.682357 0.227905 BFGS: 241 15:25:45 -1637.699310 0.227707 BFGS: 242 15:25:46 -1637.716275 0.227509 BFGS: 243 15:25:51 -1637.733253 0.227311 BFGS: 244 15:25:52 -1637.750243 0.227114 BFGS: 245 15:25:53 -1637.767247 0.226917 BFGS: 246 15:25:55 -1637.784264 0.226720 BFGS: 247 15:25:57 -1637.801294 0.226523 BFGS: 248 15:26:01 -1637.818337 0.226327 BFGS: 249 15:26:05 -1637.835393 0.226131 BFGS: 250 15:26:09 -1637.852462 0.225935 BFGS: 251 15:26:13 -1637.869545 0.225739 BFGS: 252 15:26:17 -1637.886640 0.225543 BFGS: 253 15:26:22 -1637.903749 0.225348 BFGS: 254 15:26:26 -1637.920871 0.225153 BFGS: 255 15:26:29 -1637.938007 0.224958 BFGS: 256 15:26:30 -1637.955156 0.224763 BFGS: 257 15:26:33 -1637.972318 0.224568 BFGS: 258 15:26:37 -1637.989494 0.224374 BFGS: 259 15:26:38 -1638.006683 0.224179 BFGS: 260 15:26:45 -1638.023886 0.223985 BFGS: 261 15:26:51 -1638.041102 0.223791 BFGS: 262 15:26:58 -1638.058332 0.223597 BFGS: 263 15:26:59 -1638.075576 0.223403 BFGS: 264 15:27:02 -1638.092834 0.223209 BFGS: 265 15:27:05 -1638.110105 0.223015 BFGS: 266 15:27:06 -1638.127390 0.222821 BFGS: 267 15:27:08 -1638.144689 0.222628 BFGS: 268 15:27:14 -1638.162003 0.222434 BFGS: 269 15:27:17 -1638.179330 0.222241 BFGS: 270 15:27:20 -1638.196671 0.222047 BFGS: 271 15:27:23 -1638.214026 0.221854 BFGS: 272 15:27:26 -1638.231396 0.221661 BFGS: 273 15:27:28 -1638.248779 0.221467 BFGS: 274 15:27:28 -1638.266177 0.221274 BFGS: 275 15:27:30 -1638.283590 0.221081 BFGS: 276 15:27:33 -1638.301017 0.220887 BFGS: 277 15:27:35 -1638.318458 0.220694 BFGS: 278 15:27:38 -1638.335914 0.220501 BFGS: 279 15:27:42 -1638.353385 0.220307 BFGS: 280 15:27:45 -1638.370870 0.220114 BFGS: 281 15:27:47 -1638.388370 0.219920 BFGS: 282 15:27:49 -1638.405885 0.219727 BFGS: 283 15:27:51 -1638.423415 0.219533 BFGS: 284 15:27:53 -1638.440959 0.219339 BFGS: 285 15:27:55 -1638.458519 0.219146 BFGS: 286 15:27:57 -1638.476094 0.218952 BFGS: 287 15:28:02 -1638.493684 0.218758 BFGS: 288 15:28:07 -1638.511289 0.218564 BFGS: 289 15:28:11 -1638.528910 0.218370 BFGS: 290 15:28:13 -1638.546546 0.218176 BFGS: 291 15:28:19 -1638.564198 0.217981 BFGS: 292 15:28:21 -1638.581865 0.217787 BFGS: 293 15:28:30 -1638.599548 0.217592 BFGS: 294 15:28:33 -1638.617246 0.217398 BFGS: 295 15:28:35 -1638.634961 0.217203 BFGS: 296 15:28:36 -1638.652691 0.217008 BFGS: 297 15:28:38 -1638.670437 0.216812 BFGS: 298 15:28:39 -1638.688200 0.216617 BFGS: 299 15:28:43 -1638.705978 0.216422 BFGS: 300 15:28:47 -1638.723773 0.216226 BFGS: 301 15:28:49 -1638.741584 0.216030 BFGS: 302 15:28:52 -1638.759412 0.215834 BFGS: 303 15:29:00 -1638.777256 0.215637 BFGS: 304 15:29:17 -1638.795117 0.215441 BFGS: 305 15:29:23 -1638.812994 0.215244 BFGS: 306 15:29:26 -1638.830889 0.215047 BFGS: 307 15:29:29 -1638.848800 0.214850 BFGS: 308 15:29:41 -1638.866728 0.214652 BFGS: 309 15:29:47 -1638.884674 0.214455 BFGS: 310 15:29:50 -1638.902636 0.214257 BFGS: 311 15:29:51 -1638.920616 0.214058 BFGS: 312 15:29:54 -1638.938613 0.213860 BFGS: 313 15:29:57 -1638.956628 0.213661 BFGS: 314 15:30:01 -1638.974661 0.213462 BFGS: 315 15:30:04 -1638.992711 0.213263 BFGS: 316 15:30:07 -1639.010779 0.213063 BFGS: 317 15:30:09 -1639.028865 0.212863 BFGS: 318 15:30:14 -1639.046970 0.212663 BFGS: 319 15:30:16 -1639.065092 0.212463 BFGS: 320 15:30:18 -1639.083233 0.212262 BFGS: 321 15:30:21 -1639.101392 0.212061 BFGS: 322 15:30:32 -1639.119569 0.211859 BFGS: 323 15:30:39 -1639.137765 0.211658 BFGS: 324 15:30:46 -1639.155980 0.211456 BFGS: 325 15:30:50 -1639.174214 0.211253 BFGS: 326 15:30:53 -1639.192467 0.211050 BFGS: 327 15:30:58 -1639.210739 0.210847 BFGS: 328 15:31:08 -1639.229030 0.210644 BFGS: 329 15:31:15 -1639.247341 0.210440 BFGS: 330 15:31:21 -1639.265671 0.210236 BFGS: 331 15:31:23 -1639.284021 0.210032 BFGS: 332 15:31:26 -1639.302391 0.209827 BFGS: 333 15:31:28 -1639.320780 0.209622 BFGS: 334 15:31:31 -1639.339189 0.209416 BFGS: 335 15:31:35 -1639.357619 0.209210 BFGS: 336 15:31:39 -1639.376069 0.209004 BFGS: 337 15:31:44 -1639.394539 0.208798 BFGS: 338 15:31:47 -1639.413030 0.208591 BFGS: 339 15:31:54 -1639.431541 0.208383 BFGS: 340 15:32:03 -1639.450074 0.208176 BFGS: 341 15:32:06 -1639.468627 0.207968 BFGS: 342 15:32:09 -1639.487201 0.207759 BFGS: 343 15:32:13 -1639.505797 0.207550 BFGS: 344 15:32:15 -1639.524414 0.207341 BFGS: 345 15:32:20 -1639.543052 0.207132 BFGS: 346 15:32:24 -1639.561712 0.206922 BFGS: 347 15:32:28 -1639.580394 0.206711 BFGS: 348 15:32:33 -1639.599098 0.206501 BFGS: 349 15:32:43 -1639.617824 0.206290 BFGS: 350 15:32:51 -1639.636572 0.206078 BFGS: 351 15:32:58 -1639.655343 0.205867 BFGS: 352 15:33:03 -1639.674136 0.205654 BFGS: 353 15:33:12 -1639.692951 0.205442 BFGS: 354 15:33:15 -1639.711790 0.205229 BFGS: 355 15:33:20 -1639.730652 0.205016 BFGS: 356 15:33:27 -1639.749536 0.204802 BFGS: 357 15:33:34 -1639.768444 0.204589 BFGS: 358 15:33:37 -1639.787376 0.204374 BFGS: 359 15:33:40 -1639.806331 0.204160 BFGS: 360 15:33:42 -1639.825310 0.203945 BFGS: 361 15:33:45 -1639.844313 0.203730 BFGS: 362 15:33:47 -1639.863340 0.203514 BFGS: 363 15:33:52 -1639.882391 0.203298 BFGS: 364 15:34:00 -1639.901466 0.203082 BFGS: 365 15:34:05 -1639.920566 0.202865 BFGS: 366 15:34:08 -1639.939691 0.202649 BFGS: 367 15:34:11 -1639.958840 0.202432 BFGS: 368 15:34:13 -1639.978015 0.202214 BFGS: 369 15:34:15 -1639.997215 0.201996 BFGS: 370 15:34:17 -1640.016440 0.201779 BFGS: 371 15:34:18 -1640.035691 0.201560 BFGS: 372 15:34:24 -1640.054967 0.201342 BFGS: 373 15:34:26 -1640.074269 0.201123 BFGS: 374 15:34:30 -1640.093597 0.200904 BFGS: 375 15:34:33 -1640.112952 0.200685 BFGS: 376 15:34:39 -1640.132333 0.200466 BFGS: 377 15:34:47 -1640.151740 0.200246 BFGS: 378 15:34:50 -1640.171174 0.200026 BFGS: 379 15:35:00 -1640.190634 0.199806 BFGS: 380 15:35:03 -1640.210122 0.199586 BFGS: 381 15:35:04 -1640.229637 0.199366 BFGS: 382 15:35:07 -1640.249179 0.199146 BFGS: 383 15:35:11 -1640.268749 0.198925 BFGS: 384 15:35:12 -1640.288347 0.198705 BFGS: 385 15:35:19 -1640.307972 0.198484 BFGS: 386 15:35:22 -1640.327625 0.198263 BFGS: 387 15:35:26 -1640.347307 0.198042 BFGS: 388 15:35:29 -1640.367016 0.197821 BFGS: 389 15:35:32 -1640.386755 0.197600 BFGS: 390 15:35:34 -1640.406521 0.197379 BFGS: 391 15:35:35 -1640.426317 0.197158 BFGS: 392 15:35:37 -1640.446142 0.196937 BFGS: 393 15:35:39 -1640.465996 0.196717 BFGS: 394 15:35:42 -1640.485879 0.196496 BFGS: 395 15:35:44 -1640.505792 0.196275 BFGS: 396 15:35:46 -1640.525734 0.196055 BFGS: 397 15:35:48 -1640.545706 0.195834 BFGS: 398 15:35:49 -1640.565708 0.195614 BFGS: 399 15:35:50 -1640.585740 0.195394 BFGS: 400 15:35:51 -1640.605803 0.195174 BFGS: 401 15:35:53 -1640.625896 0.194954 BFGS: 402 15:35:53 -1640.646019 0.194735 BFGS: 403 15:35:55 -1640.666173 0.194516 BFGS: 404 15:36:02 -1640.686358 0.194297 BFGS: 405 15:36:05 -1640.706574 0.194079 BFGS: 406 15:36:12 -1640.726822 0.193860 BFGS: 407 15:36:18 -1640.747100 0.193643 BFGS: 408 15:36:19 -1640.767410 0.193426 BFGS: 409 15:36:25 -1640.787752 0.193209 BFGS: 410 15:36:28 -1640.808126 0.192993 BFGS: 411 15:36:30 -1640.828531 0.192777 BFGS: 412 15:36:32 -1640.848969 0.192562 BFGS: 413 15:36:35 -1640.869438 0.192347 BFGS: 414 15:36:37 -1640.889940 0.192133 BFGS: 415 15:36:39 -1640.910475 0.191920 BFGS: 416 15:36:42 -1640.931042 0.191707 BFGS: 417 15:36:45 -1640.951641 0.191495 BFGS: 418 15:36:46 -1640.972274 0.191284 BFGS: 419 15:36:50 -1640.992939 0.191074 BFGS: 420 15:36:51 -1641.013638 0.190864 BFGS: 421 15:36:53 -1641.034370 0.190656 BFGS: 422 15:36:56 -1641.055135 0.190448 BFGS: 423 15:36:59 -1641.075933 0.190242 BFGS: 424 15:37:02 -1641.096765 0.190036 BFGS: 425 15:37:04 -1641.117630 0.189832 BFGS: 426 15:37:07 -1641.138530 0.189628 BFGS: 427 15:37:14 -1641.159463 0.189426 BFGS: 428 15:37:16 -1641.180429 0.189225 BFGS: 429 15:37:18 -1641.201430 0.189025 BFGS: 430 15:37:21 -1641.222465 0.188827 BFGS: 431 15:37:23 -1641.243534 0.188630 BFGS: 432 15:37:25 -1641.264637 0.188434 BFGS: 433 15:37:28 -1641.285774 0.188240 BFGS: 434 15:37:32 -1641.306946 0.188048 BFGS: 435 15:37:34 -1641.328152 0.187857 BFGS: 436 15:37:39 -1641.349392 0.187667 BFGS: 437 15:37:41 -1641.370666 0.187480 BFGS: 438 15:37:44 -1641.391976 0.187294 BFGS: 439 15:37:46 -1641.413319 0.187110 BFGS: 440 15:37:48 -1641.434697 0.186928 BFGS: 441 15:37:52 -1641.456110 0.186748 BFGS: 442 15:37:55 -1641.477557 0.186570 BFGS: 443 15:37:57 -1641.499038 0.186393 BFGS: 444 15:38:01 -1641.520554 0.186220 BFGS: 445 15:38:06 -1641.542105 0.186048 BFGS: 446 15:38:09 -1641.563690 0.185879 BFGS: 447 15:38:11 -1641.585309 0.185712 BFGS: 448 15:38:13 -1641.606963 0.185547 BFGS: 449 15:38:14 -1641.628651 0.185385 BFGS: 450 15:38:15 -1641.650373 0.185226 BFGS: 451 15:38:16 -1641.672130 0.185069 BFGS: 452 15:38:17 -1641.693920 0.184915 BFGS: 453 15:38:19 -1641.715745 0.184764 BFGS: 454 15:38:20 -1641.737604 0.184616 BFGS: 455 15:38:23 -1641.759496 0.184470 BFGS: 456 15:38:25 -1641.781422 0.184328 BFGS: 457 15:38:30 -1641.803381 0.184189 BFGS: 458 15:38:35 -1641.825374 0.184054 BFGS: 459 15:38:41 -1641.847400 0.183921 BFGS: 460 15:38:46 -1641.869460 0.183793 BFGS: 461 15:38:50 -1641.891552 0.183667 BFGS: 462 15:38:52 -1641.913676 0.183546 BFGS: 463 15:38:55 -1641.935834 0.183428 BFGS: 464 15:38:56 -1641.958023 0.183314 BFGS: 465 15:38:58 -1641.980245 0.183204 BFGS: 466 15:38:59 -1642.002498 0.183098 BFGS: 467 15:39:01 -1642.024782 0.182996 BFGS: 468 15:39:02 -1642.047098 0.182899 BFGS: 469 15:39:04 -1642.069445 0.182806 BFGS: 470 15:39:05 -1642.091822 0.182717 BFGS: 471 15:39:07 -1642.114229 0.182633 BFGS: 472 15:39:08 -1642.136666 0.182554 BFGS: 473 15:39:09 -1642.159133 0.182480 BFGS: 474 15:39:10 -1642.181629 0.182411 BFGS: 475 15:39:11 -1642.204154 0.182347 BFGS: 476 15:39:12 -1642.226706 0.182288 BFGS: 477 15:39:15 -1642.249287 0.182235 BFGS: 478 15:39:16 -1642.271895 0.182187 BFGS: 479 15:39:19 -1642.294529 0.182145 BFGS: 480 15:39:20 -1642.317190 0.182109 BFGS: 481 15:39:21 -1642.339877 0.182078 BFGS: 482 15:39:23 -1642.362589 0.182054 BFGS: 483 15:39:24 -1642.385326 0.182036 BFGS: 484 15:39:26 -1642.408086 0.182025 BFGS: 485 15:39:27 -1642.430870 0.182020 BFGS: 486 15:39:28 -1642.453677 0.182022 BFGS: 487 15:39:29 -1642.476506 0.182031 BFGS: 488 15:39:30 -1642.499356 0.182046 BFGS: 489 15:39:30 -1642.522226 0.182070 BFGS: 490 15:39:31 -1642.545117 0.182100 BFGS: 491 15:39:32 -1642.568026 0.182139 BFGS: 492 15:39:33 -1642.590954 0.182185 BFGS: 493 15:39:34 -1642.613899 0.182239 BFGS: 494 15:39:36 -1642.636860 0.182301 BFGS: 495 15:39:37 -1642.659837 0.182372 BFGS: 496 15:39:38 -1642.682828 0.182451 BFGS: 497 15:39:39 -1642.705833 0.182539 BFGS: 498 15:39:40 -1642.728851 0.182636 BFGS: 499 15:39:42 -1642.751880 0.182742 BFGS: 500 15:39:45 -1642.774919 0.182858 BFGS: 501 15:39:46 -1642.797968 0.182984 BFGS: 502 15:39:48 -1642.821025 0.183119 BFGS: 503 15:39:49 -1642.844096 0.183275 BFGS: 504 15:39:51 -1642.867182 0.183427 BFGS: 505 15:39:53 -1642.890282 0.183573 BFGS: 506 15:39:54 -1642.913396 0.183715 BFGS: 507 15:39:55 -1642.936523 0.183852 BFGS: 508 15:39:57 -1642.959661 0.183983 BFGS: 509 15:39:59 -1642.982811 0.184108 BFGS: 510 15:40:01 -1643.005970 0.184226 BFGS: 511 15:40:02 -1643.029138 0.184338 BFGS: 512 15:40:08 -1643.052313 0.184443 BFGS: 513 15:40:11 -1643.075496 0.184541 BFGS: 514 15:40:12 -1643.098684 0.184631 BFGS: 515 15:40:14 -1643.121876 0.184714 BFGS: 516 15:40:15 -1643.145072 0.184788 BFGS: 517 15:40:17 -1643.168270 0.184853 BFGS: 518 15:40:20 -1643.191469 0.184909 BFGS: 519 15:40:21 -1643.214668 0.184956 BFGS: 520 15:40:22 -1643.237864 0.184993 BFGS: 521 15:40:23 -1643.261058 0.185020 BFGS: 522 15:40:24 -1643.284247 0.185036 BFGS: 523 15:40:25 -1643.307429 0.185042 BFGS: 524 15:40:26 -1643.330604 0.185036 BFGS: 525 15:40:27 -1643.353771 0.185018 BFGS: 526 15:40:28 -1643.376926 0.184989 BFGS: 527 15:40:30 -1643.400069 0.184946 BFGS: 528 15:40:36 -1643.423198 0.184891 BFGS: 529 15:40:37 -1643.446311 0.184823 BFGS: 530 15:40:39 -1643.469406 0.184740 BFGS: 531 15:40:43 -1643.492483 0.184644 BFGS: 532 15:40:46 -1643.515538 0.184533 BFGS: 533 15:40:48 -1643.538569 0.184406 BFGS: 534 15:40:49 -1643.561576 0.184265 BFGS: 535 15:40:50 -1643.584555 0.184107 BFGS: 536 15:40:51 -1643.607505 0.183933 BFGS: 537 15:40:52 -1643.630424 0.183742 BFGS: 538 15:40:54 -1643.653309 0.183533 BFGS: 539 15:40:59 -1643.676158 0.183306 BFGS: 540 15:41:00 -1643.698969 0.183061 BFGS: 541 15:41:02 -1643.721739 0.182797 BFGS: 542 15:41:06 -1643.744467 0.182514 BFGS: 543 15:41:11 -1643.767149 0.182211 BFGS: 544 15:41:14 -1643.789783 0.181887 BFGS: 545 15:41:16 -1643.812367 0.181542 BFGS: 546 15:41:17 -1643.834898 0.181176 BFGS: 547 15:41:18 -1643.857373 0.180787 BFGS: 548 15:41:19 -1643.879789 0.180376 BFGS: 549 15:41:21 -1643.902144 0.179942 BFGS: 550 15:41:23 -1643.924434 0.179484 BFGS: 551 15:41:24 -1643.946657 0.179001 BFGS: 552 15:41:26 -1643.968810 0.178494 BFGS: 553 15:41:27 -1643.990890 0.177961 BFGS: 554 15:41:28 -1644.012893 0.177402 BFGS: 555 15:41:29 -1644.034816 0.176816 BFGS: 556 15:41:29 -1644.056656 0.176203 BFGS: 557 15:41:30 -1644.078410 0.175562 BFGS: 558 15:41:31 -1644.100074 0.174892 BFGS: 559 15:41:33 -1644.121644 0.174192 BFGS: 560 15:41:35 -1644.143118 0.173463 BFGS: 561 15:41:36 -1644.164491 0.172704 BFGS: 562 15:41:39 -1644.185760 0.171913 BFGS: 563 15:41:40 -1644.206920 0.171090 BFGS: 564 15:41:42 -1644.227969 0.170234 BFGS: 565 15:41:43 -1644.248902 0.169345 BFGS: 566 15:41:45 -1644.269714 0.168422 BFGS: 567 15:41:46 -1644.290403 0.167464 BFGS: 568 15:41:48 -1644.310963 0.166471 BFGS: 569 15:41:49 -1644.331391 0.165442 BFGS: 570 15:41:50 -1644.351682 0.164376 BFGS: 571 15:41:52 -1644.371831 0.163272 BFGS: 572 15:41:54 -1644.391834 0.162130 BFGS: 573 15:41:55 -1644.411687 0.160948 BFGS: 574 15:41:56 -1644.431385 0.159726 BFGS: 575 15:41:58 -1644.450922 0.158464 BFGS: 576 15:41:58 -1644.470294 0.157160 BFGS: 577 15:42:00 -1644.489496 0.155813 BFGS: 578 15:42:02 -1644.508523 0.154423 BFGS: 579 15:42:04 -1644.527369 0.152989 BFGS: 580 15:42:07 -1644.546030 0.151511 BFGS: 581 15:42:09 -1644.564499 0.149986 BFGS: 582 15:42:10 -1644.582772 0.148415 BFGS: 583 15:42:12 -1644.600842 0.146797 BFGS: 584 15:42:23 -1644.618705 0.145131 BFGS: 585 15:42:27 -1644.636353 0.143415 BFGS: 586 15:42:30 -1644.653782 0.141649 BFGS: 587 15:42:31 -1644.670985 0.139832 BFGS: 588 15:42:32 -1644.687955 0.137964 BFGS: 589 15:42:33 -1644.704687 0.136042 BFGS: 590 15:42:34 -1644.721174 0.134067 BFGS: 591 15:42:36 -1644.737410 0.132037 BFGS: 592 15:42:37 -1644.753387 0.129951 BFGS: 593 15:42:39 -1644.769100 0.127808 BFGS: 594 15:42:42 -1644.784540 0.125607 BFGS: 595 15:42:43 -1644.799701 0.123347 BFGS: 596 15:42:45 -1644.814576 0.121026 BFGS: 597 15:42:47 -1644.829157 0.118644 BFGS: 598 15:42:49 -1644.843436 0.116200 BFGS: 599 15:42:50 -1644.857406 0.113692 BFGS: 600 15:42:51 -1644.871059 0.111118 BFGS: 601 15:42:53 -1644.884386 0.108479 BFGS: 602 15:42:54 -1644.897380 0.105772 BFGS: 603 15:42:55 -1644.910032 0.102996 BFGS: 604 15:42:56 -1644.922333 0.100149 BFGS: 605 15:42:57 -1644.934274 0.097231 BFGS: 606 15:42:58 -1644.945847 0.094238 BFGS: 607 15:42:59 -1644.957041 0.091170 BFGS: 608 15:43:01 -1644.967848 0.088025 BFGS: 609 15:43:03 -1644.978257 0.084800 BFGS: 610 15:43:04 -1644.988258 0.081492 BFGS: 611 15:43:07 -1644.997841 0.078100 BFGS: 612 15:43:09 -1645.006994 0.074621 BFGS: 613 15:43:11 -1645.015708 0.071052 BFGS: 614 15:43:11 -1645.023969 0.067390 BFGS: 615 15:43:13 -1645.031767 0.063632 BFGS: 616 15:43:14 -1645.039088 0.059772 BFGS: 617 15:43:16 -1645.045919 0.055807 BFGS: 618 15:43:21 -1645.052248 0.051730 BFGS: 619 15:43:25 -1645.058058 0.047535 BFGS: 620 15:43:27 -1645.063335 0.043213 BFGS: 621 15:43:28 -1645.068063 0.038754 BFGS: 622 15:43:29 -1645.072223 0.034142 BFGS: 623 15:43:31 -1645.075797 0.029361 BFGS: 624 15:43:32 -1645.078761 0.024383 BFGS: 625 15:43:33 -1645.081090 0.019167 BFGS: 626 15:43:34 -1645.082754 0.015360 BFGS: 627 15:43:37 -1645.083712 0.011386 BFGS: 628 15:43:39 -1645.083954 0.008158 BFGS: 629 15:43:42 -1645.084059 0.006250 BFGS: 630 15:43:45 -1645.084284 0.001670 BFGS: 631 15:43:46 -1645.084339 0.000941 BFGS: 632 15:43:47 -1645.084349 0.000667 BFGS: 633 15:43:49 -1645.084349 0.000616 BFGS: 634 15:43:50 -1645.084350 0.000499 BFGS: 635 15:43:51 -1645.084351 0.000259 BFGS: 636 15:43:53 -1645.084351 0.000116 BFGS: 637 15:43:54 -1645.084351 0.000031 BFGS: 638 15:43:56 -1645.084351 0.000009 BFGS: 639 15:43:57 -1645.084351 0.000004 BFGS: 640 15:43:57 -1645.084351 0.000001 BFGS: 641 15:43:59 -1645.084351 0.000000 BFGS: 642 15:44:01 -1645.084351 0.000000 BFGS: 643 15:44:03 -1645.084351 0.000000 BFGS: 644 15:44:05 -1645.084351 0.000000 BFGS: 645 15:44:06 -1645.084351 0.000000 Minimization converged after 645 steps. Maximum force component: 7.637062621190797e-09 eV/Angstrom Maximum stress component: 3.436162637483926e-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 = [[8.47346338e-36 5.16592489e-02 7.34867272e-01] [4.82090288e-36 9.48340751e-01 7.34867272e-01] [2.43337793e-36 5.16592489e-02 2.65132728e-01] [0.00000000e+00 9.48340751e-01 2.65132728e-01] [7.34867272e-01 1.00000000e+00 5.16592489e-02] [7.34867272e-01 1.00000000e+00 9.48340751e-01] [2.65132728e-01 1.00000000e+00 5.16592489e-02] [2.65132728e-01 1.00000000e+00 9.48340751e-01] [5.16592489e-02 7.34867272e-01 4.85986367e-36] [9.48340751e-01 7.34867272e-01 5.27908768e-36] [5.16592489e-02 2.65132728e-01 5.10132597e-36] [9.48340751e-01 2.65132728e-01 0.00000000e+00] [0.00000000e+00 5.51659249e-01 2.34867272e-01] [1.70841378e-35 4.48340751e-01 2.34867272e-01] [1.20554746e-35 5.51659249e-01 7.65132728e-01] [0.00000000e+00 4.48340751e-01 7.65132728e-01] [7.34867272e-01 5.00000000e-01 5.51659249e-01] [7.34867272e-01 5.00000000e-01 4.48340751e-01] [2.65132728e-01 5.00000000e-01 5.51659249e-01] [2.65132728e-01 5.00000000e-01 4.48340751e-01] [5.16592489e-02 2.34867272e-01 5.00000000e-01] [9.48340751e-01 2.34867272e-01 5.00000000e-01] [5.16592489e-02 7.65132728e-01 5.00000000e-01] [9.48340751e-01 7.65132728e-01 5.00000000e-01] [5.00000000e-01 5.16592489e-02 2.34867272e-01] [5.00000000e-01 9.48340751e-01 2.34867272e-01] [5.00000000e-01 5.16592489e-02 7.65132728e-01] [5.00000000e-01 9.48340751e-01 7.65132728e-01] [2.34867272e-01 1.00000000e+00 5.51659249e-01] [2.34867272e-01 1.00000000e+00 4.48340751e-01] [7.65132728e-01 1.00000000e+00 5.51659249e-01] [7.65132728e-01 1.00000000e+00 4.48340751e-01] [5.51659249e-01 7.34867272e-01 5.00000000e-01] [4.48340751e-01 7.34867272e-01 5.00000000e-01] [5.51659249e-01 2.65132728e-01 5.00000000e-01] [4.48340751e-01 2.65132728e-01 5.00000000e-01] [5.00000000e-01 5.51659249e-01 7.34867272e-01] [5.00000000e-01 4.48340751e-01 7.34867272e-01] [5.00000000e-01 5.51659249e-01 2.65132728e-01] [5.00000000e-01 4.48340751e-01 2.65132728e-01] [2.34867272e-01 5.00000000e-01 5.16592489e-02] [2.34867272e-01 5.00000000e-01 9.48340751e-01] [7.65132728e-01 5.00000000e-01 5.16592489e-02] [7.65132728e-01 5.00000000e-01 9.48340751e-01] [5.51659249e-01 2.34867272e-01 5.24265889e-36] [4.48340751e-01 2.34867272e-01 5.41467371e-36] [5.51659249e-01 7.65132728e-01 5.01577164e-36] [4.48340751e-01 7.65132728e-01 0.00000000e+00] [6.09368373e-01 7.65872686e-01 5.93041361e-01] [3.90631627e-01 2.34127314e-01 5.93041361e-01] [3.90631627e-01 7.65872686e-01 4.06958639e-01] [6.09368373e-01 2.34127314e-01 4.06958639e-01] [5.93041361e-01 6.09368373e-01 7.65872686e-01] [5.93041361e-01 3.90631627e-01 2.34127314e-01] [4.06958639e-01 3.90631627e-01 7.65872686e-01] [4.06958639e-01 6.09368373e-01 2.34127314e-01] [7.65872686e-01 5.93041361e-01 6.09368373e-01] [2.34127314e-01 5.93041361e-01 3.90631627e-01] [7.65872686e-01 4.06958639e-01 3.90631627e-01] [2.34127314e-01 4.06958639e-01 6.09368373e-01] [6.09368373e-01 2.65872686e-01 9.30413609e-02] [3.90631627e-01 7.34127314e-01 9.30413609e-02] [3.90631627e-01 2.65872686e-01 9.06958639e-01] [6.09368373e-01 7.34127314e-01 9.06958639e-01] [5.93041361e-01 1.09368373e-01 2.65872686e-01] [5.93041361e-01 8.90631627e-01 7.34127314e-01] [4.06958639e-01 8.90631627e-01 2.65872686e-01] [4.06958639e-01 1.09368373e-01 7.34127314e-01] [7.65872686e-01 9.30413609e-02 1.09368373e-01] [2.34127314e-01 9.30413609e-02 8.90631627e-01] [7.65872686e-01 9.06958639e-01 8.90631627e-01] [2.34127314e-01 9.06958639e-01 1.09368373e-01] [1.09368373e-01 7.65872686e-01 9.30413609e-02] [8.90631627e-01 2.34127314e-01 9.30413609e-02] [8.90631627e-01 7.65872686e-01 9.06958639e-01] [1.09368373e-01 2.34127314e-01 9.06958639e-01] [9.30413609e-02 6.09368373e-01 2.65872686e-01] [9.30413609e-02 3.90631627e-01 7.34127314e-01] [9.06958639e-01 3.90631627e-01 2.65872686e-01] [9.06958639e-01 6.09368373e-01 7.34127314e-01] [2.65872686e-01 5.93041361e-01 1.09368373e-01] [7.34127314e-01 5.93041361e-01 8.90631627e-01] [2.65872686e-01 4.06958639e-01 8.90631627e-01] [7.34127314e-01 4.06958639e-01 1.09368373e-01] [1.09368373e-01 2.65872686e-01 5.93041361e-01] [8.90631627e-01 7.34127314e-01 5.93041361e-01] [8.90631627e-01 2.65872686e-01 4.06958639e-01] [1.09368373e-01 7.34127314e-01 4.06958639e-01] [9.30413609e-02 1.09368373e-01 7.65872686e-01] [9.30413609e-02 8.90631627e-01 2.34127314e-01] [9.06958639e-01 8.90631627e-01 7.65872686e-01] [9.06958639e-01 1.09368373e-01 2.34127314e-01] [2.65872686e-01 9.30413609e-02 6.09368373e-01] [7.34127314e-01 9.30413609e-02 3.90631627e-01] [2.65872686e-01 9.06958639e-01 3.90631627e-01] [7.34127314e-01 9.06958639e-01 6.09368373e-01] [3.90631627e-01 2.34127314e-01 4.06958639e-01] 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[2.34127314e-01 9.30413609e-02 1.09368373e-01] [7.65872686e-01 9.30413609e-02 8.90631627e-01] [8.90631627e-01 2.34127314e-01 9.06958639e-01] [1.09368373e-01 7.65872686e-01 9.06958639e-01] [1.09368373e-01 2.34127314e-01 9.30413609e-02] [8.90631627e-01 7.65872686e-01 9.30413609e-02] [9.06958639e-01 3.90631627e-01 7.34127314e-01] [9.06958639e-01 6.09368373e-01 2.65872686e-01] [9.30413609e-02 6.09368373e-01 7.34127314e-01] [9.30413609e-02 3.90631627e-01 2.65872686e-01] [7.34127314e-01 4.06958639e-01 8.90631627e-01] [2.65872686e-01 4.06958639e-01 1.09368373e-01] [7.34127314e-01 5.93041361e-01 1.09368373e-01] [2.65872686e-01 5.93041361e-01 8.90631627e-01] [8.90631627e-01 7.34127314e-01 4.06958639e-01] [1.09368373e-01 2.65872686e-01 4.06958639e-01] [1.09368373e-01 7.34127314e-01 5.93041361e-01] [8.90631627e-01 2.65872686e-01 5.93041361e-01] [9.06958639e-01 8.90631627e-01 2.34127314e-01] [9.06958639e-01 1.09368373e-01 7.65872686e-01] [9.30413609e-02 1.09368373e-01 2.34127314e-01] 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[6.07377956e-02 2.05416306e-01 8.16799991e-01] [6.07377956e-02 7.94583694e-01 1.83200009e-01] [9.39262204e-01 7.94583694e-01 8.16799991e-01] [9.39262204e-01 2.05416306e-01 1.83200009e-01] [3.16799991e-01 5.60737796e-01 2.05416306e-01] [6.83200009e-01 5.60737796e-01 7.94583694e-01] [3.16799991e-01 4.39262204e-01 7.94583694e-01] [6.83200009e-01 4.39262204e-01 2.05416306e-01] [2.05416306e-01 3.16799991e-01 5.60737796e-01] [7.94583694e-01 6.83200009e-01 5.60737796e-01] [7.94583694e-01 3.16799991e-01 4.39262204e-01] [2.05416306e-01 6.83200009e-01 4.39262204e-01] [5.60737796e-01 7.05416306e-01 8.16799991e-01] [5.60737796e-01 2.94583694e-01 1.83200009e-01] [4.39262204e-01 2.94583694e-01 8.16799991e-01] [4.39262204e-01 7.05416306e-01 1.83200009e-01] [8.16799991e-01 6.07377956e-02 2.05416306e-01] [1.83200009e-01 6.07377956e-02 7.94583694e-01] [8.16799991e-01 9.39262204e-01 7.94583694e-01] [1.83200009e-01 9.39262204e-01 2.05416306e-01] [2.05416306e-01 8.16799991e-01 6.07377956e-02] [7.94583694e-01 1.83200009e-01 6.07377956e-02] [7.94583694e-01 8.16799991e-01 9.39262204e-01] [2.05416306e-01 1.83200009e-01 9.39262204e-01] [5.60737796e-01 2.05416306e-01 3.16799991e-01] [5.60737796e-01 7.94583694e-01 6.83200009e-01] [4.39262204e-01 7.94583694e-01 3.16799991e-01] [4.39262204e-01 2.05416306e-01 6.83200009e-01] [8.16799991e-01 5.60737796e-01 7.05416306e-01] [1.83200009e-01 5.60737796e-01 2.94583694e-01] [8.16799991e-01 4.39262204e-01 2.94583694e-01] [1.83200009e-01 4.39262204e-01 7.05416306e-01] [2.94583694e-01 6.83200009e-01 9.39262204e-01] [7.05416306e-01 3.16799991e-01 9.39262204e-01] [7.05416306e-01 6.83200009e-01 6.07377956e-02] [2.94583694e-01 3.16799991e-01 6.07377956e-02] [9.39262204e-01 2.94583694e-01 6.83200009e-01] [9.39262204e-01 7.05416306e-01 3.16799991e-01] [6.07377956e-02 7.05416306e-01 6.83200009e-01] [6.07377956e-02 2.94583694e-01 3.16799991e-01] [6.83200009e-01 9.39262204e-01 2.94583694e-01] [3.16799991e-01 9.39262204e-01 7.05416306e-01] [6.83200009e-01 6.07377956e-02 7.05416306e-01] [3.16799991e-01 6.07377956e-02 2.94583694e-01] [2.94583694e-01 1.83200009e-01 4.39262204e-01] [7.05416306e-01 8.16799991e-01 4.39262204e-01] [7.05416306e-01 1.83200009e-01 5.60737796e-01] [2.94583694e-01 8.16799991e-01 5.60737796e-01] [9.39262204e-01 7.94583694e-01 1.83200009e-01] [9.39262204e-01 2.05416306e-01 8.16799991e-01] [6.07377956e-02 2.05416306e-01 1.83200009e-01] [6.07377956e-02 7.94583694e-01 8.16799991e-01] [6.83200009e-01 4.39262204e-01 7.94583694e-01] [3.16799991e-01 4.39262204e-01 2.05416306e-01] [6.83200009e-01 5.60737796e-01 2.05416306e-01] [3.16799991e-01 5.60737796e-01 7.94583694e-01] [7.94583694e-01 6.83200009e-01 4.39262204e-01] [2.05416306e-01 3.16799991e-01 4.39262204e-01] [2.05416306e-01 6.83200009e-01 5.60737796e-01] [7.94583694e-01 3.16799991e-01 5.60737796e-01] [4.39262204e-01 2.94583694e-01 1.83200009e-01] [4.39262204e-01 7.05416306e-01 8.16799991e-01] [5.60737796e-01 7.05416306e-01 1.83200009e-01] [5.60737796e-01 2.94583694e-01 8.16799991e-01] [1.83200009e-01 9.39262204e-01 7.94583694e-01] [8.16799991e-01 9.39262204e-01 2.05416306e-01] [1.83200009e-01 6.07377956e-02 2.05416306e-01] [8.16799991e-01 6.07377956e-02 7.94583694e-01] [7.94583694e-01 1.83200009e-01 9.39262204e-01] [2.05416306e-01 8.16799991e-01 9.39262204e-01] [2.05416306e-01 1.83200009e-01 6.07377956e-02] [7.94583694e-01 8.16799991e-01 6.07377956e-02] [4.39262204e-01 7.94583694e-01 6.83200009e-01] [4.39262204e-01 2.05416306e-01 3.16799991e-01] [5.60737796e-01 2.05416306e-01 6.83200009e-01] [5.60737796e-01 7.94583694e-01 3.16799991e-01] [1.83200009e-01 4.39262204e-01 2.94583694e-01] [8.16799991e-01 4.39262204e-01 7.05416306e-01] [1.83200009e-01 5.60737796e-01 7.05416306e-01] [8.16799991e-01 5.60737796e-01 2.94583694e-01]] cellpar = Cell([[12.990079148278204, -1.7345710990952048e-38, 0.0], [4.032562930994079e-38, 12.990079148278204, 0.0], [0.0, 0.0, 12.990079148278204]]) forces = [[ 1.06743392e-31 -6.97056777e-09 -4.59051242e-09] [-2.66858479e-32 6.97056777e-09 -4.59051242e-09] [-2.16390161e-47 -6.97056777e-09 4.59051242e-09] [ 3.33573099e-32 6.97056777e-09 4.59051242e-09] [-4.59051242e-09 6.12973184e-48 -6.97056777e-09] [-4.59051242e-09 6.12973184e-48 6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 -6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 6.97056777e-09] [-6.97056777e-09 -4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 -4.59051242e-09 0.00000000e+00] [-6.97056777e-09 4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 4.59051242e-09 0.00000000e+00] [-2.16390161e-47 -6.97056777e-09 -4.59051242e-09] [-2.66858479e-32 6.97056777e-09 -4.59051242e-09] [ 5.33716958e-32 -6.97056777e-09 4.59051242e-09] [-5.33716958e-32 6.97056777e-09 4.59051242e-09] [-4.59051242e-09 6.12973184e-48 -6.97056777e-09] [-4.59051242e-09 -5.33716958e-32 6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 -6.97056777e-09] [ 4.59051242e-09 -5.33716958e-32 6.97056777e-09] [-6.97056777e-09 -4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 -4.59051242e-09 -5.33716958e-32] [-6.97056777e-09 4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 4.59051242e-09 -5.33716958e-32] [-2.16390161e-47 -6.97056777e-09 -4.59051242e-09] [ 2.16390161e-47 6.97056777e-09 -4.59051242e-09] [-2.16390161e-47 -6.97056777e-09 4.59051242e-09] [ 2.16390161e-47 6.97056777e-09 4.59051242e-09] [-4.59051242e-09 6.12973184e-48 -6.97056777e-09] [-4.59051242e-09 6.12973184e-48 6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 -6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 6.97056777e-09] [-6.97056777e-09 -4.59051242e-09 5.33716958e-32] [ 6.97056777e-09 -4.59051242e-09 0.00000000e+00] [-6.97056777e-09 4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 4.59051242e-09 0.00000000e+00] [-2.16390161e-47 -6.97056777e-09 -4.59051242e-09] [ 2.16390161e-47 6.97056777e-09 -4.59051242e-09] [-2.16390161e-47 -6.97056777e-09 4.59051242e-09] [ 2.16390161e-47 6.97056777e-09 4.59051242e-09] [-4.59051242e-09 5.33716958e-32 -6.97056777e-09] [-4.59051242e-09 6.12973184e-48 6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 -6.97056777e-09] [ 4.59051242e-09 -6.12973184e-48 6.97056777e-09] [-6.97056777e-09 -4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 -4.59051242e-09 0.00000000e+00] [-6.97056777e-09 4.59051242e-09 0.00000000e+00] [ 6.97056777e-09 4.59051242e-09 0.00000000e+00] [-7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 7.63706262e-09 2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [ 2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 7.63706262e-09] [-2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 7.63706262e-09 2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [ 2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 7.63706262e-09] [-2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 7.63706262e-09 2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [ 2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 7.63706262e-09] [-2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 7.63706262e-09 2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [ 2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 7.63706262e-09] [-2.51808605e-09 1.82579774e-09 -7.63706262e-09] [ 7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [-1.82579774e-09 7.63706262e-09 2.51808605e-09] [-2.51808605e-09 1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [ 2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [-1.82579774e-09 7.63706262e-09 2.51808605e-09] [-2.51808605e-09 1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [ 2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [-1.82579774e-09 7.63706262e-09 2.51808605e-09] [-2.51808605e-09 1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [ 2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 7.63706262e-09 -2.51808605e-09 1.82579774e-09] [-7.63706262e-09 2.51808605e-09 1.82579774e-09] [-7.63706262e-09 -2.51808605e-09 -1.82579774e-09] [ 7.63706262e-09 2.51808605e-09 -1.82579774e-09] [ 1.82579774e-09 7.63706262e-09 -2.51808605e-09] [ 1.82579774e-09 -7.63706262e-09 2.51808605e-09] [-1.82579774e-09 -7.63706262e-09 -2.51808605e-09] [-1.82579774e-09 7.63706262e-09 2.51808605e-09] [-2.51808605e-09 1.82579774e-09 7.63706262e-09] [ 2.51808605e-09 1.82579774e-09 -7.63706262e-09] [-2.51808605e-09 -1.82579774e-09 -7.63706262e-09] [ 2.51808605e-09 -1.82579774e-09 7.63706262e-09] [ 4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 2.76451082e-09] [-2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.99378985e-09 -2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 -4.21810175e-09] [ 2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 2.76451082e-09] [-2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.99378985e-09 -2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 -4.21810175e-09] [ 2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 2.76451082e-09] [-2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.99378985e-09 -2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 -4.21810175e-09] [ 2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 2.76451082e-09] [-2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.99378985e-09 -2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 -4.21810175e-09] [ 2.99378985e-09 2.76451082e-09 4.21810175e-09] [-4.21810175e-09 2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [ 2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.99378985e-09 2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 4.21810175e-09] [-2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-4.21810175e-09 2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [ 2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.99378985e-09 2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 4.21810175e-09] [-2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-4.21810175e-09 2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [ 2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.99378985e-09 2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 4.21810175e-09] [-2.99378985e-09 -2.76451082e-09 -4.21810175e-09] [-4.21810175e-09 2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 -2.99378985e-09 2.76451082e-09] [ 4.21810175e-09 2.99378985e-09 -2.76451082e-09] [-4.21810175e-09 -2.99378985e-09 -2.76451082e-09] [ 2.76451082e-09 -4.21810175e-09 2.99378985e-09] [ 2.76451082e-09 4.21810175e-09 -2.99378985e-09] [-2.76451082e-09 4.21810175e-09 2.99378985e-09] [-2.76451082e-09 -4.21810175e-09 -2.99378985e-09] [ 2.99378985e-09 2.76451082e-09 -4.21810175e-09] [-2.99378985e-09 2.76451082e-09 4.21810175e-09] [ 2.99378985e-09 -2.76451082e-09 4.21810175e-09] [-2.99378985e-09 -2.76451082e-09 -4.21810175e-09]] stress = [-3.43616264e-11 -3.43616264e-11 -3.43616264e-11 0.00000000e+00 0.00000000e+00 9.73947622e-35] energy per atom = -6.854518129822057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0