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: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== 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 17:06:24 -1629.764945 1.683122 BFGS: 1 17:06:24 -1633.772193 0.394438 BFGS: 2 17:06:26 -1633.976311 0.196222 BFGS: 3 17:06:30 -1634.082931 0.164543 BFGS: 4 17:06:33 -1634.219514 0.240379 BFGS: 5 17:06:37 -1634.264651 0.108737 BFGS: 6 17:06:38 -1634.277149 0.086530 BFGS: 7 17:06:39 -1634.279670 0.087328 BFGS: 8 17:06:40 -1634.280795 0.088574 BFGS: 9 17:06:42 -1634.281802 0.090043 BFGS: 10 17:06:44 -1634.282796 0.091024 BFGS: 11 17:06:45 -1634.285509 0.092636 BFGS: 12 17:06:46 -1634.292168 0.095047 BFGS: 13 17:06:47 -1634.300473 0.099480 BFGS: 14 17:06:47 -1634.309681 0.115750 BFGS: 15 17:06:48 -1634.319588 0.127806 BFGS: 16 17:06:50 -1634.330005 0.137354 BFGS: 17 17:06:51 -1634.340804 0.145259 BFGS: 18 17:06:52 -1634.351897 0.152015 BFGS: 19 17:06:53 -1634.363221 0.157928 BFGS: 20 17:06:53 -1634.374733 0.163201 BFGS: 21 17:06:56 -1634.386399 0.167975 BFGS: 22 17:06:57 -1634.398194 0.172350 BFGS: 23 17:06:58 -1634.410099 0.176403 BFGS: 24 17:06:59 -1634.422096 0.180191 BFGS: 25 17:07:00 -1634.434174 0.183759 BFGS: 26 17:07:01 -1634.446322 0.187144 BFGS: 27 17:07:02 -1634.458529 0.190374 BFGS: 28 17:07:03 -1634.470788 0.193476 BFGS: 29 17:07:04 -1634.483092 0.196469 BFGS: 30 17:07:04 -1634.495434 0.199372 BFGS: 31 17:07:06 -1634.507809 0.202199 BFGS: 32 17:07:07 -1634.520210 0.204966 BFGS: 33 17:07:08 -1634.532632 0.207685 BFGS: 34 17:07:09 -1634.545071 0.210367 BFGS: 35 17:07:10 -1634.557520 0.213026 BFGS: 36 17:07:11 -1634.569973 0.215672 BFGS: 37 17:07:12 -1634.582384 0.218391 BFGS: 38 17:07:13 -1634.594684 0.221307 BFGS: 39 17:07:15 -1634.606782 0.224562 BFGS: 40 17:07:15 -1634.618535 0.228380 BFGS: 41 17:07:16 -1634.629692 0.233117 BFGS: 42 17:07:17 -1634.639874 0.239133 BFGS: 43 17:07:18 -1634.653375 0.236493 BFGS: 44 17:07:19 -1634.665745 0.237567 BFGS: 45 17:07:20 -1634.678304 0.238476 BFGS: 46 17:07:21 -1634.690993 0.239306 BFGS: 47 17:07:22 -1634.703772 0.240082 BFGS: 48 17:07:23 -1634.716611 0.240826 BFGS: 49 17:07:24 -1634.729488 0.241548 BFGS: 50 17:07:25 -1634.742383 0.242262 BFGS: 51 17:07:25 -1634.755271 0.242975 BFGS: 52 17:07:26 -1634.768199 0.243653 BFGS: 53 17:07:28 -1634.781206 0.244278 BFGS: 54 17:07:29 -1634.794321 0.244825 BFGS: 55 17:07:29 -1634.807563 0.245287 BFGS: 56 17:07:31 -1634.820939 0.245660 BFGS: 57 17:07:32 -1634.834451 0.245949 BFGS: 58 17:07:33 -1634.848092 0.246158 BFGS: 59 17:07:33 -1634.861855 0.246297 BFGS: 60 17:07:34 -1634.875729 0.246373 BFGS: 61 17:07:35 -1634.889704 0.246394 BFGS: 62 17:07:36 -1634.903769 0.246368 BFGS: 63 17:07:37 -1634.917914 0.246301 BFGS: 64 17:07:38 -1634.932130 0.246201 BFGS: 65 17:07:42 -1634.946410 0.246071 BFGS: 66 17:07:43 -1634.960747 0.245917 BFGS: 67 17:07:43 -1634.975134 0.245742 BFGS: 68 17:07:44 -1634.989567 0.245550 BFGS: 69 17:07:45 -1635.004041 0.245343 BFGS: 70 17:07:45 -1635.018553 0.245125 BFGS: 71 17:07:46 -1635.033098 0.244895 BFGS: 72 17:07:47 -1635.047675 0.244658 BFGS: 73 17:07:48 -1635.062280 0.244413 BFGS: 74 17:07:49 -1635.076912 0.244163 BFGS: 75 17:07:50 -1635.091569 0.243908 BFGS: 76 17:07:51 -1635.106249 0.243649 BFGS: 77 17:07:53 -1635.120951 0.243387 BFGS: 78 17:07:55 -1635.135675 0.243122 BFGS: 79 17:07:55 -1635.150419 0.242856 BFGS: 80 17:07:56 -1635.165181 0.242588 BFGS: 81 17:07:57 -1635.179963 0.242319 BFGS: 82 17:07:57 -1635.194762 0.242049 BFGS: 83 17:07:58 -1635.209579 0.241779 BFGS: 84 17:07:59 -1635.224413 0.241508 BFGS: 85 17:08:00 -1635.239263 0.241237 BFGS: 86 17:08:01 -1635.254130 0.240967 BFGS: 87 17:08:01 -1635.269013 0.240696 BFGS: 88 17:08:02 -1635.283912 0.240427 BFGS: 89 17:08:03 -1635.298826 0.240157 BFGS: 90 17:08:03 -1635.313755 0.239888 BFGS: 91 17:08:04 -1635.328700 0.239620 BFGS: 92 17:08:05 -1635.343660 0.239352 BFGS: 93 17:08:07 -1635.358634 0.239086 BFGS: 94 17:08:08 -1635.373624 0.238820 BFGS: 95 17:08:09 -1635.388628 0.238554 BFGS: 96 17:08:11 -1635.403646 0.238290 BFGS: 97 17:08:11 -1635.418680 0.238027 BFGS: 98 17:08:12 -1635.433727 0.237764 BFGS: 99 17:08:13 -1635.448789 0.237503 BFGS: 100 17:08:14 -1635.463866 0.237242 BFGS: 101 17:08:15 -1635.478956 0.236982 BFGS: 102 17:08:15 -1635.494061 0.236724 BFGS: 103 17:08:16 -1635.509180 0.236466 BFGS: 104 17:08:17 -1635.524314 0.236209 BFGS: 105 17:08:18 -1635.539461 0.235953 BFGS: 106 17:08:19 -1635.554622 0.235698 BFGS: 107 17:08:20 -1635.569798 0.235445 BFGS: 108 17:08:21 -1635.584987 0.235192 BFGS: 109 17:08:21 -1635.600190 0.234940 BFGS: 110 17:08:22 -1635.615407 0.234689 BFGS: 111 17:08:23 -1635.630638 0.234439 BFGS: 112 17:08:24 -1635.645883 0.234190 BFGS: 113 17:08:25 -1635.661142 0.233942 BFGS: 114 17:08:25 -1635.676415 0.233695 BFGS: 115 17:08:26 -1635.691701 0.233449 BFGS: 116 17:08:27 -1635.707001 0.233204 BFGS: 117 17:08:28 -1635.722315 0.232960 BFGS: 118 17:08:29 -1635.737642 0.232716 BFGS: 119 17:08:30 -1635.752983 0.232474 BFGS: 120 17:08:31 -1635.768338 0.232233 BFGS: 121 17:08:31 -1635.783706 0.231993 BFGS: 122 17:08:32 -1635.799088 0.231753 BFGS: 123 17:08:33 -1635.814484 0.231515 BFGS: 124 17:08:33 -1635.829893 0.231277 BFGS: 125 17:08:34 -1635.845315 0.231041 BFGS: 126 17:08:35 -1635.860752 0.230805 BFGS: 127 17:08:36 -1635.876201 0.230570 BFGS: 128 17:08:36 -1635.891664 0.230336 BFGS: 129 17:08:37 -1635.907140 0.230104 BFGS: 130 17:08:38 -1635.922630 0.229872 BFGS: 131 17:08:40 -1635.938134 0.229640 BFGS: 132 17:08:41 -1635.953650 0.229410 BFGS: 133 17:08:41 -1635.969180 0.229181 BFGS: 134 17:08:42 -1635.984723 0.228952 BFGS: 135 17:08:42 -1636.000280 0.228725 BFGS: 136 17:08:43 -1636.015849 0.228498 BFGS: 137 17:08:43 -1636.031432 0.228272 BFGS: 138 17:08:44 -1636.047029 0.228047 BFGS: 139 17:08:44 -1636.062638 0.227823 BFGS: 140 17:08:45 -1636.078261 0.227600 BFGS: 141 17:08:45 -1636.093897 0.227377 BFGS: 142 17:08:46 -1636.109546 0.227156 BFGS: 143 17:08:46 -1636.125208 0.226935 BFGS: 144 17:08:47 -1636.140883 0.226715 BFGS: 145 17:08:47 -1636.156571 0.226496 BFGS: 146 17:08:48 -1636.172273 0.226278 BFGS: 147 17:08:48 -1636.187987 0.226060 BFGS: 148 17:08:49 -1636.203714 0.225844 BFGS: 149 17:08:50 -1636.219455 0.225628 BFGS: 150 17:08:50 -1636.235208 0.225413 BFGS: 151 17:08:51 -1636.250975 0.225199 BFGS: 152 17:08:51 -1636.266754 0.224985 BFGS: 153 17:08:53 -1636.282546 0.224772 BFGS: 154 17:08:54 -1636.298352 0.224561 BFGS: 155 17:08:55 -1636.314170 0.224349 BFGS: 156 17:08:56 -1636.330001 0.224139 BFGS: 157 17:08:56 -1636.345845 0.223929 BFGS: 158 17:08:57 -1636.361701 0.223721 BFGS: 159 17:08:57 -1636.377571 0.223512 BFGS: 160 17:08:57 -1636.393453 0.223305 BFGS: 161 17:08:58 -1636.409348 0.223098 BFGS: 162 17:08:58 -1636.425256 0.222893 BFGS: 163 17:08:59 -1636.441177 0.222687 BFGS: 164 17:08:59 -1636.457111 0.222483 BFGS: 165 17:09:00 -1636.473057 0.222279 BFGS: 166 17:09:00 -1636.489016 0.222076 BFGS: 167 17:09:01 -1636.504988 0.221874 BFGS: 168 17:09:02 -1636.520972 0.221672 BFGS: 169 17:09:03 -1636.536969 0.221471 BFGS: 170 17:09:03 -1636.552979 0.221271 BFGS: 171 17:09:05 -1636.569002 0.221071 BFGS: 172 17:09:06 -1636.585037 0.220872 BFGS: 173 17:09:06 -1636.601084 0.220674 BFGS: 174 17:09:07 -1636.617145 0.220476 BFGS: 175 17:09:07 -1636.633218 0.220279 BFGS: 176 17:09:08 -1636.649303 0.220083 BFGS: 177 17:09:08 -1636.665402 0.219887 BFGS: 178 17:09:08 -1636.681512 0.219692 BFGS: 179 17:09:09 -1636.697636 0.219498 BFGS: 180 17:09:09 -1636.713772 0.219304 BFGS: 181 17:09:10 -1636.729920 0.219111 BFGS: 182 17:09:10 -1636.746081 0.218918 BFGS: 183 17:09:10 -1636.762255 0.218726 BFGS: 184 17:09:11 -1636.778441 0.218534 BFGS: 185 17:09:11 -1636.794640 0.218344 BFGS: 186 17:09:12 -1636.810851 0.218153 BFGS: 187 17:09:12 -1636.827074 0.217964 BFGS: 188 17:09:13 -1636.843311 0.217774 BFGS: 189 17:09:14 -1636.859559 0.217586 BFGS: 190 17:09:14 -1636.875821 0.217398 BFGS: 191 17:09:15 -1636.892094 0.217210 BFGS: 192 17:09:16 -1636.908381 0.217023 BFGS: 193 17:09:17 -1636.924679 0.216837 BFGS: 194 17:09:18 -1636.940990 0.216651 BFGS: 195 17:09:19 -1636.957314 0.216466 BFGS: 196 17:09:19 -1636.973650 0.216281 BFGS: 197 17:09:20 -1636.989999 0.216097 BFGS: 198 17:09:21 -1637.006360 0.215913 BFGS: 199 17:09:21 -1637.022734 0.215729 BFGS: 200 17:09:22 -1637.039120 0.215547 BFGS: 201 17:09:23 -1637.055518 0.215364 BFGS: 202 17:09:24 -1637.071929 0.215182 BFGS: 203 17:09:24 -1637.088353 0.215001 BFGS: 204 17:09:25 -1637.104789 0.214820 BFGS: 205 17:09:26 -1637.121237 0.214639 BFGS: 206 17:09:27 -1637.137698 0.214459 BFGS: 207 17:09:28 -1637.154172 0.214279 BFGS: 208 17:09:28 -1637.170658 0.214100 BFGS: 209 17:09:29 -1637.187156 0.213921 BFGS: 210 17:09:30 -1637.203667 0.213743 BFGS: 211 17:09:31 -1637.220191 0.213565 BFGS: 212 17:09:32 -1637.236727 0.213387 BFGS: 213 17:09:32 -1637.253275 0.213210 BFGS: 214 17:09:33 -1637.269837 0.213033 BFGS: 215 17:09:34 -1637.286410 0.212856 BFGS: 216 17:09:34 -1637.302997 0.212680 BFGS: 217 17:09:35 -1637.319595 0.212504 BFGS: 218 17:09:36 -1637.336207 0.212329 BFGS: 219 17:09:36 -1637.352831 0.212154 BFGS: 220 17:09:37 -1637.369467 0.211979 BFGS: 221 17:09:38 -1637.386117 0.211805 BFGS: 222 17:09:38 -1637.402778 0.211631 BFGS: 223 17:09:39 -1637.419453 0.211457 BFGS: 224 17:09:39 -1637.436140 0.211283 BFGS: 225 17:09:40 -1637.452840 0.211110 BFGS: 226 17:09:40 -1637.469552 0.210937 BFGS: 227 17:09:41 -1637.486278 0.210765 BFGS: 228 17:09:41 -1637.503016 0.210592 BFGS: 229 17:09:42 -1637.519766 0.210420 BFGS: 230 17:09:43 -1637.536530 0.210248 BFGS: 231 17:09:44 -1637.553306 0.210077 BFGS: 232 17:09:45 -1637.570095 0.209905 BFGS: 233 17:09:46 -1637.586897 0.209734 BFGS: 234 17:09:46 -1637.603712 0.209563 BFGS: 235 17:09:46 -1637.620539 0.209393 BFGS: 236 17:09:47 -1637.637380 0.209222 BFGS: 237 17:09:47 -1637.654233 0.209052 BFGS: 238 17:09:48 -1637.671100 0.208882 BFGS: 239 17:09:48 -1637.687979 0.208712 BFGS: 240 17:09:48 -1637.704872 0.208542 BFGS: 241 17:09:49 -1637.721777 0.208373 BFGS: 242 17:09:49 -1637.738695 0.208203 BFGS: 243 17:09:50 -1637.755627 0.208034 BFGS: 244 17:09:50 -1637.772572 0.207865 BFGS: 245 17:09:51 -1637.789529 0.207696 BFGS: 246 17:09:51 -1637.806501 0.207527 BFGS: 247 17:09:51 -1637.823485 0.207358 BFGS: 248 17:09:51 -1637.840482 0.207190 BFGS: 249 17:09:52 -1637.857493 0.207021 BFGS: 250 17:09:52 -1637.874517 0.206853 BFGS: 251 17:09:53 -1637.891555 0.206684 BFGS: 252 17:09:53 -1637.908605 0.206516 BFGS: 253 17:09:53 -1637.925670 0.206348 BFGS: 254 17:09:54 -1637.942748 0.206180 BFGS: 255 17:09:54 -1637.959839 0.206011 BFGS: 256 17:09:55 -1637.976944 0.205843 BFGS: 257 17:09:57 -1637.994062 0.205675 BFGS: 258 17:10:00 -1638.011194 0.205507 BFGS: 259 17:10:00 -1638.028340 0.205339 BFGS: 260 17:10:01 -1638.045499 0.205171 BFGS: 261 17:10:01 -1638.062673 0.205003 BFGS: 262 17:10:02 -1638.079860 0.204835 BFGS: 263 17:10:05 -1638.097061 0.204667 BFGS: 264 17:10:06 -1638.114276 0.204499 BFGS: 265 17:10:07 -1638.131505 0.204331 BFGS: 266 17:10:07 -1638.148748 0.204163 BFGS: 267 17:10:07 -1638.166005 0.203995 BFGS: 268 17:10:08 -1638.183276 0.203826 BFGS: 269 17:10:09 -1638.200561 0.203658 BFGS: 270 17:10:09 -1638.217861 0.203490 BFGS: 271 17:10:10 -1638.235174 0.203321 BFGS: 272 17:10:10 -1638.252503 0.203152 BFGS: 273 17:10:11 -1638.269845 0.202984 BFGS: 274 17:10:11 -1638.287202 0.202815 BFGS: 275 17:10:12 -1638.304574 0.202646 BFGS: 276 17:10:13 -1638.321960 0.202477 BFGS: 277 17:10:14 -1638.339361 0.202308 BFGS: 278 17:10:14 -1638.356777 0.202138 BFGS: 279 17:10:16 -1638.374207 0.201969 BFGS: 280 17:10:16 -1638.391652 0.201799 BFGS: 281 17:10:17 -1638.409112 0.201629 BFGS: 282 17:10:20 -1638.426588 0.201459 BFGS: 283 17:10:20 -1638.444078 0.201289 BFGS: 284 17:10:21 -1638.461583 0.201119 BFGS: 285 17:10:24 -1638.479104 0.200948 BFGS: 286 17:10:26 -1638.496639 0.200777 BFGS: 287 17:10:28 -1638.514191 0.200606 BFGS: 288 17:10:30 -1638.531757 0.200435 BFGS: 289 17:10:31 -1638.549339 0.200263 BFGS: 290 17:10:31 -1638.566937 0.200091 BFGS: 291 17:10:32 -1638.584550 0.199919 BFGS: 292 17:10:33 -1638.602179 0.199747 BFGS: 293 17:10:33 -1638.619824 0.199574 BFGS: 294 17:10:34 -1638.637485 0.199401 BFGS: 295 17:10:35 -1638.655162 0.199228 BFGS: 296 17:10:37 -1638.672854 0.199055 BFGS: 297 17:10:38 -1638.690563 0.198881 BFGS: 298 17:10:38 -1638.708289 0.198707 BFGS: 299 17:10:39 -1638.726030 0.198533 BFGS: 300 17:10:40 -1638.743788 0.198358 BFGS: 301 17:10:40 -1638.761562 0.198183 BFGS: 302 17:10:41 -1638.779354 0.198007 BFGS: 303 17:10:42 -1638.797161 0.197832 BFGS: 304 17:10:42 -1638.814986 0.197656 BFGS: 305 17:10:43 -1638.832827 0.197479 BFGS: 306 17:10:43 -1638.850686 0.197302 BFGS: 307 17:10:44 -1638.868561 0.197125 BFGS: 308 17:10:45 -1638.886454 0.196947 BFGS: 309 17:10:46 -1638.904363 0.196769 BFGS: 310 17:10:47 -1638.922291 0.196591 BFGS: 311 17:10:47 -1638.940235 0.196412 BFGS: 312 17:10:48 -1638.958198 0.196233 BFGS: 313 17:10:49 -1638.976178 0.196053 BFGS: 314 17:10:50 -1638.994176 0.195873 BFGS: 315 17:10:50 -1639.012191 0.195693 BFGS: 316 17:10:51 -1639.030225 0.195512 BFGS: 317 17:10:52 -1639.048277 0.195330 BFGS: 318 17:10:53 -1639.066347 0.195148 BFGS: 319 17:10:54 -1639.084435 0.194966 BFGS: 320 17:10:56 -1639.102542 0.194783 BFGS: 321 17:10:57 -1639.120668 0.194600 BFGS: 322 17:10:58 -1639.138812 0.194416 BFGS: 323 17:10:59 -1639.156975 0.194232 BFGS: 324 17:11:00 -1639.175157 0.194047 BFGS: 325 17:11:00 -1639.193358 0.193862 BFGS: 326 17:11:01 -1639.211578 0.193676 BFGS: 327 17:11:02 -1639.229817 0.193490 BFGS: 328 17:11:02 -1639.248076 0.193304 BFGS: 329 17:11:03 -1639.266354 0.193116 BFGS: 330 17:11:03 -1639.284652 0.192929 BFGS: 331 17:11:04 -1639.302970 0.192740 BFGS: 332 17:11:04 -1639.321308 0.192552 BFGS: 333 17:11:05 -1639.339665 0.192362 BFGS: 334 17:11:06 -1639.358043 0.192172 BFGS: 335 17:11:06 -1639.376442 0.191982 BFGS: 336 17:11:07 -1639.394860 0.191791 BFGS: 337 17:11:07 -1639.413300 0.191600 BFGS: 338 17:11:08 -1639.431760 0.191408 BFGS: 339 17:11:08 -1639.450241 0.191215 BFGS: 340 17:11:09 -1639.468742 0.191022 BFGS: 341 17:11:09 -1639.487265 0.190828 BFGS: 342 17:11:10 -1639.505810 0.190634 BFGS: 343 17:11:11 -1639.524375 0.190439 BFGS: 344 17:11:12 -1639.542963 0.190244 BFGS: 345 17:11:12 -1639.561572 0.190048 BFGS: 346 17:11:12 -1639.580202 0.189851 BFGS: 347 17:11:13 -1639.598855 0.189654 BFGS: 348 17:11:14 -1639.617530 0.189457 BFGS: 349 17:11:15 -1639.636227 0.189259 BFGS: 350 17:11:16 -1639.654947 0.189060 BFGS: 351 17:11:17 -1639.673689 0.188861 BFGS: 352 17:11:18 -1639.692454 0.188661 BFGS: 353 17:11:18 -1639.711242 0.188460 BFGS: 354 17:11:19 -1639.730053 0.188259 BFGS: 355 17:11:19 -1639.748887 0.188057 BFGS: 356 17:11:21 -1639.767744 0.187855 BFGS: 357 17:11:21 -1639.786625 0.187653 BFGS: 358 17:11:22 -1639.805530 0.187449 BFGS: 359 17:11:23 -1639.824458 0.187245 BFGS: 360 17:11:23 -1639.843410 0.187041 BFGS: 361 17:11:26 -1639.862387 0.186836 BFGS: 362 17:11:31 -1639.881388 0.186630 BFGS: 363 17:11:33 -1639.900413 0.186424 BFGS: 364 17:11:33 -1639.919463 0.186218 BFGS: 365 17:11:34 -1639.938537 0.186010 BFGS: 366 17:11:34 -1639.957637 0.185803 BFGS: 367 17:11:35 -1639.976762 0.185594 BFGS: 368 17:11:35 -1639.995912 0.185386 BFGS: 369 17:11:36 -1640.015087 0.185176 BFGS: 370 17:11:36 -1640.034288 0.184966 BFGS: 371 17:11:37 -1640.053515 0.184756 BFGS: 372 17:11:38 -1640.072768 0.184545 BFGS: 373 17:11:38 -1640.092046 0.184334 BFGS: 374 17:11:39 -1640.111352 0.184122 BFGS: 375 17:11:39 -1640.130683 0.183909 BFGS: 376 17:11:40 -1640.150041 0.183696 BFGS: 377 17:11:40 -1640.169426 0.183483 BFGS: 378 17:11:41 -1640.188838 0.183269 BFGS: 379 17:11:41 -1640.208277 0.183055 BFGS: 380 17:11:42 -1640.227744 0.182840 BFGS: 381 17:11:42 -1640.247237 0.182625 BFGS: 382 17:11:43 -1640.266759 0.182410 BFGS: 383 17:11:43 -1640.286308 0.182193 BFGS: 384 17:11:43 -1640.305885 0.181977 BFGS: 385 17:11:44 -1640.325491 0.181760 BFGS: 386 17:11:44 -1640.345124 0.181543 BFGS: 387 17:11:45 -1640.364786 0.181326 BFGS: 388 17:11:46 -1640.384477 0.181108 BFGS: 389 17:11:46 -1640.404197 0.180889 BFGS: 390 17:11:47 -1640.423945 0.180671 BFGS: 391 17:11:47 -1640.443723 0.180452 BFGS: 392 17:11:48 -1640.463530 0.180233 BFGS: 393 17:11:48 -1640.483367 0.180013 BFGS: 394 17:11:50 -1640.503233 0.179793 BFGS: 395 17:11:50 -1640.523129 0.179573 BFGS: 396 17:11:51 -1640.543056 0.179353 BFGS: 397 17:11:51 -1640.563012 0.179133 BFGS: 398 17:11:52 -1640.582999 0.178912 BFGS: 399 17:11:53 -1640.603016 0.178691 BFGS: 400 17:11:53 -1640.623064 0.178470 BFGS: 401 17:11:54 -1640.643142 0.178249 BFGS: 402 17:11:54 -1640.663252 0.178027 BFGS: 403 17:11:55 -1640.683393 0.177806 BFGS: 404 17:11:55 -1640.703565 0.177585 BFGS: 405 17:11:56 -1640.723769 0.177363 BFGS: 406 17:11:56 -1640.744004 0.177141 BFGS: 407 17:11:57 -1640.764271 0.176920 BFGS: 408 17:11:57 -1640.784570 0.176698 BFGS: 409 17:11:58 -1640.804901 0.176477 BFGS: 410 17:11:58 -1640.825265 0.176255 BFGS: 411 17:11:59 -1640.845661 0.176034 BFGS: 412 17:11:59 -1640.866089 0.175812 BFGS: 413 17:12:00 -1640.886550 0.175591 BFGS: 414 17:12:00 -1640.907044 0.175370 BFGS: 415 17:12:01 -1640.927571 0.175150 BFGS: 416 17:12:01 -1640.948131 0.174929 BFGS: 417 17:12:02 -1640.968725 0.174709 BFGS: 418 17:12:02 -1640.989351 0.174489 BFGS: 419 17:12:03 -1641.010012 0.174269 BFGS: 420 17:12:04 -1641.030705 0.174050 BFGS: 421 17:12:04 -1641.051433 0.173831 BFGS: 422 17:12:04 -1641.072195 0.173612 BFGS: 423 17:12:05 -1641.092990 0.173394 BFGS: 424 17:12:06 -1641.113820 0.173177 BFGS: 425 17:12:07 -1641.134684 0.172960 BFGS: 426 17:12:07 -1641.155582 0.172744 BFGS: 427 17:12:08 -1641.176515 0.172528 BFGS: 428 17:12:08 -1641.197482 0.172313 BFGS: 429 17:12:09 -1641.218484 0.172098 BFGS: 430 17:12:09 -1641.239521 0.171884 BFGS: 431 17:12:10 -1641.260592 0.171671 BFGS: 432 17:12:10 -1641.281698 0.171459 BFGS: 433 17:12:11 -1641.302840 0.171248 BFGS: 434 17:12:11 -1641.324016 0.171038 BFGS: 435 17:12:12 -1641.345228 0.170828 BFGS: 436 17:12:12 -1641.366474 0.170620 BFGS: 437 17:12:13 -1641.387756 0.170412 BFGS: 438 17:12:13 -1641.409074 0.170206 BFGS: 439 17:12:13 -1641.430426 0.170001 BFGS: 440 17:12:14 -1641.451814 0.169797 BFGS: 441 17:12:14 -1641.473238 0.169594 BFGS: 442 17:12:15 -1641.494696 0.169393 BFGS: 443 17:12:15 -1641.516191 0.169193 BFGS: 444 17:12:16 -1641.537720 0.168994 BFGS: 445 17:12:16 -1641.559285 0.168797 BFGS: 446 17:12:17 -1641.580886 0.168602 BFGS: 447 17:12:17 -1641.602522 0.168408 BFGS: 448 17:12:18 -1641.624193 0.168215 BFGS: 449 17:12:18 -1641.645900 0.168025 BFGS: 450 17:12:19 -1641.667642 0.167836 BFGS: 451 17:12:19 -1641.689419 0.167649 BFGS: 452 17:12:20 -1641.711232 0.167464 BFGS: 453 17:12:20 -1641.733080 0.167281 BFGS: 454 17:12:21 -1641.754962 0.167100 BFGS: 455 17:12:23 -1641.776880 0.166921 BFGS: 456 17:12:25 -1641.798833 0.166744 BFGS: 457 17:12:25 -1641.820820 0.166569 BFGS: 458 17:12:26 -1641.842843 0.166397 BFGS: 459 17:12:26 -1641.864899 0.166228 BFGS: 460 17:12:29 -1641.886990 0.166060 BFGS: 461 17:12:31 -1641.909116 0.165896 BFGS: 462 17:12:32 -1641.931275 0.165734 BFGS: 463 17:12:34 -1641.953468 0.165574 BFGS: 464 17:12:34 -1641.975695 0.165418 BFGS: 465 17:12:36 -1641.997956 0.165264 BFGS: 466 17:12:37 -1642.020249 0.165114 BFGS: 467 17:12:37 -1642.042576 0.164966 BFGS: 468 17:12:38 -1642.064936 0.164822 BFGS: 469 17:12:39 -1642.087328 0.164681 BFGS: 470 17:12:39 -1642.109752 0.164544 BFGS: 471 17:12:39 -1642.132208 0.164409 BFGS: 472 17:12:40 -1642.154695 0.164279 BFGS: 473 17:12:40 -1642.177214 0.164152 BFGS: 474 17:12:41 -1642.199764 0.164029 BFGS: 475 17:12:41 -1642.222344 0.163910 BFGS: 476 17:12:42 -1642.244955 0.163794 BFGS: 477 17:12:42 -1642.267595 0.163683 BFGS: 478 17:12:43 -1642.290264 0.163577 BFGS: 479 17:12:44 -1642.312962 0.163474 BFGS: 480 17:12:45 -1642.335689 0.163376 BFGS: 481 17:12:45 -1642.358443 0.163283 BFGS: 482 17:12:46 -1642.381225 0.163194 BFGS: 483 17:12:46 -1642.404034 0.163110 BFGS: 484 17:12:49 -1642.426869 0.163031 BFGS: 485 17:12:50 -1642.449730 0.162957 BFGS: 486 17:12:51 -1642.472615 0.162889 BFGS: 487 17:12:51 -1642.495525 0.162826 BFGS: 488 17:12:52 -1642.518459 0.162768 BFGS: 489 17:12:53 -1642.541416 0.162716 BFGS: 490 17:12:54 -1642.564396 0.162670 BFGS: 491 17:12:54 -1642.587397 0.162630 BFGS: 492 17:12:55 -1642.610419 0.162596 BFGS: 493 17:12:56 -1642.633461 0.162568 BFGS: 494 17:12:56 -1642.656522 0.162547 BFGS: 495 17:12:57 -1642.679602 0.162533 BFGS: 496 17:12:57 -1642.702699 0.162525 BFGS: 497 17:12:58 -1642.725812 0.162525 BFGS: 498 17:12:59 -1642.748942 0.162531 BFGS: 499 17:13:00 -1642.772086 0.162545 BFGS: 500 17:13:02 -1642.795243 0.162567 BFGS: 501 17:13:03 -1642.818413 0.162596 BFGS: 502 17:13:03 -1642.841595 0.162633 BFGS: 503 17:13:04 -1642.864787 0.162679 BFGS: 504 17:13:04 -1642.887988 0.162733 BFGS: 505 17:13:04 -1642.911198 0.162795 BFGS: 506 17:13:05 -1642.934415 0.162863 BFGS: 507 17:13:06 -1642.957641 0.162930 BFGS: 508 17:13:07 -1642.980875 0.162993 BFGS: 509 17:13:08 -1643.004119 0.163053 BFGS: 510 17:13:08 -1643.027370 0.163107 BFGS: 511 17:13:09 -1643.050628 0.163156 BFGS: 512 17:13:09 -1643.073893 0.163199 BFGS: 513 17:13:10 -1643.097163 0.163235 BFGS: 514 17:13:10 -1643.120437 0.163264 BFGS: 515 17:13:11 -1643.143715 0.163285 BFGS: 516 17:13:13 -1643.166996 0.163299 BFGS: 517 17:13:13 -1643.190277 0.163303 BFGS: 518 17:13:14 -1643.213559 0.163299 BFGS: 519 17:13:14 -1643.236839 0.163285 BFGS: 520 17:13:15 -1643.260117 0.163261 BFGS: 521 17:13:15 -1643.283391 0.163227 BFGS: 522 17:13:16 -1643.306660 0.163182 BFGS: 523 17:13:17 -1643.329923 0.163126 BFGS: 524 17:13:18 -1643.353176 0.163058 BFGS: 525 17:13:18 -1643.376420 0.162978 BFGS: 526 17:13:19 -1643.399653 0.162886 BFGS: 527 17:13:19 -1643.422872 0.162781 BFGS: 528 17:13:19 -1643.446077 0.162662 BFGS: 529 17:13:20 -1643.469265 0.162531 BFGS: 530 17:13:20 -1643.492434 0.162385 BFGS: 531 17:13:21 -1643.515582 0.162224 BFGS: 532 17:13:21 -1643.538709 0.162049 BFGS: 533 17:13:22 -1643.561810 0.161858 BFGS: 534 17:13:23 -1643.584886 0.161652 BFGS: 535 17:13:26 -1643.607932 0.161430 BFGS: 536 17:13:27 -1643.630948 0.161191 BFGS: 537 17:13:27 -1643.653930 0.160935 BFGS: 538 17:13:29 -1643.676877 0.160662 BFGS: 539 17:13:32 -1643.699787 0.160371 BFGS: 540 17:13:34 -1643.722656 0.160061 BFGS: 541 17:13:35 -1643.745482 0.159733 BFGS: 542 17:13:35 -1643.768263 0.159386 BFGS: 543 17:13:36 -1643.790997 0.159019 BFGS: 544 17:13:37 -1643.813679 0.158633 BFGS: 545 17:13:37 -1643.836309 0.158225 BFGS: 546 17:13:38 -1643.858882 0.157797 BFGS: 547 17:13:38 -1643.881397 0.157348 BFGS: 548 17:13:39 -1643.903849 0.156876 BFGS: 549 17:13:40 -1643.926237 0.156382 BFGS: 550 17:13:40 -1643.948556 0.155865 BFGS: 551 17:13:42 -1643.970805 0.155325 BFGS: 552 17:13:45 -1643.992979 0.154762 BFGS: 553 17:13:46 -1644.015076 0.154173 BFGS: 554 17:13:46 -1644.037091 0.153560 BFGS: 555 17:13:47 -1644.059022 0.152922 BFGS: 556 17:13:47 -1644.080866 0.152258 BFGS: 557 17:13:48 -1644.102618 0.151568 BFGS: 558 17:13:49 -1644.124274 0.150851 BFGS: 559 17:13:50 -1644.145832 0.150107 BFGS: 560 17:13:50 -1644.167287 0.149335 BFGS: 561 17:13:51 -1644.188635 0.148534 BFGS: 562 17:13:52 -1644.209873 0.147705 BFGS: 563 17:13:53 -1644.230997 0.146846 BFGS: 564 17:13:54 -1644.252001 0.145958 BFGS: 565 17:13:54 -1644.272883 0.145039 BFGS: 566 17:13:55 -1644.293637 0.144089 BFGS: 567 17:13:55 -1644.314260 0.143107 BFGS: 568 17:13:56 -1644.334746 0.142094 BFGS: 569 17:13:56 -1644.355092 0.141047 BFGS: 570 17:13:57 -1644.375292 0.139968 BFGS: 571 17:13:58 -1644.395343 0.138855 BFGS: 572 17:13:58 -1644.415238 0.137707 BFGS: 573 17:13:59 -1644.434973 0.136525 BFGS: 574 17:13:59 -1644.454544 0.135307 BFGS: 575 17:13:59 -1644.473944 0.134054 BFGS: 576 17:14:00 -1644.493170 0.132764 BFGS: 577 17:14:01 -1644.512215 0.131437 BFGS: 578 17:14:02 -1644.531073 0.130072 BFGS: 579 17:14:03 -1644.549741 0.128669 BFGS: 580 17:14:03 -1644.568212 0.127228 BFGS: 581 17:14:04 -1644.586479 0.125747 BFGS: 582 17:14:05 -1644.604539 0.124227 BFGS: 583 17:14:06 -1644.622384 0.122666 BFGS: 584 17:14:07 -1644.640008 0.121064 BFGS: 585 17:14:08 -1644.657406 0.119421 BFGS: 586 17:14:09 -1644.674572 0.117735 BFGS: 587 17:14:10 -1644.691498 0.116007 BFGS: 588 17:14:11 -1644.708179 0.114236 BFGS: 589 17:14:12 -1644.724608 0.112421 BFGS: 590 17:14:13 -1644.740779 0.110562 BFGS: 591 17:14:14 -1644.756684 0.108657 BFGS: 592 17:14:14 -1644.772317 0.106706 BFGS: 593 17:14:16 -1644.787670 0.104709 BFGS: 594 17:14:16 -1644.802738 0.102666 BFGS: 595 17:14:19 -1644.817511 0.100574 BFGS: 596 17:14:20 -1644.831984 0.098435 BFGS: 597 17:14:20 -1644.846148 0.096247 BFGS: 598 17:14:21 -1644.859997 0.094009 BFGS: 599 17:14:23 -1644.873521 0.091722 BFGS: 600 17:14:24 -1644.886714 0.089383 BFGS: 601 17:14:24 -1644.899568 0.086994 BFGS: 602 17:14:25 -1644.912074 0.084553 BFGS: 603 17:14:25 -1644.924223 0.082058 BFGS: 604 17:14:26 -1644.936009 0.079511 BFGS: 605 17:14:27 -1644.947421 0.076909 BFGS: 606 17:14:28 -1644.958452 0.074252 BFGS: 607 17:14:28 -1644.969092 0.071540 BFGS: 608 17:14:30 -1644.979333 0.068770 BFGS: 609 17:14:31 -1644.989164 0.065942 BFGS: 610 17:14:32 -1644.998578 0.063055 BFGS: 611 17:14:32 -1645.007563 0.060108 BFGS: 612 17:14:33 -1645.016111 0.057101 BFGS: 613 17:14:34 -1645.024210 0.054031 BFGS: 614 17:14:35 -1645.031852 0.050898 BFGS: 615 17:14:35 -1645.039025 0.047701 BFGS: 616 17:14:37 -1645.045718 0.044436 BFGS: 617 17:14:38 -1645.051920 0.041103 BFGS: 618 17:14:39 -1645.057620 0.037700 BFGS: 619 17:14:39 -1645.062806 0.034223 BFGS: 620 17:14:40 -1645.067465 0.030670 BFGS: 621 17:14:41 -1645.071584 0.027036 BFGS: 622 17:14:42 -1645.075149 0.023318 BFGS: 623 17:14:43 -1645.078146 0.019510 BFGS: 624 17:14:44 -1645.080559 0.015609 BFGS: 625 17:14:44 -1645.082369 0.011707 BFGS: 626 17:14:45 -1645.083556 0.009594 BFGS: 627 17:14:46 -1645.084094 0.006870 BFGS: 628 17:14:46 -1645.084153 0.005607 BFGS: 629 17:14:47 -1645.084229 0.003485 BFGS: 630 17:14:47 -1645.084307 0.001679 BFGS: 631 17:14:48 -1645.084338 0.001254 BFGS: 632 17:14:48 -1645.084344 0.001067 BFGS: 633 17:14:49 -1645.084346 0.000947 BFGS: 634 17:14:49 -1645.084349 0.000661 BFGS: 635 17:14:50 -1645.084351 0.000296 BFGS: 636 17:14:51 -1645.084351 0.000095 BFGS: 637 17:14:52 -1645.084351 0.000032 BFGS: 638 17:14:53 -1645.084351 0.000013 BFGS: 639 17:14:54 -1645.084351 0.000005 BFGS: 640 17:14:55 -1645.084351 0.000001 BFGS: 641 17:14:56 -1645.084351 0.000000 BFGS: 642 17:14:57 -1645.084351 0.000000 BFGS: 643 17:14:58 -1645.084351 0.000000 BFGS: 644 17:14:59 -1645.084351 0.000000 BFGS: 645 17:14:59 -1645.084351 0.000000 Minimization converged after 645 steps. Maximum force component: 8.360308753156228e-09 eV/Angstrom Maximum stress component: 3.5651672190477694e-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 5.16592465e-02 7.34867265e-01] [0.00000000e+00 9.48340754e-01 7.34867265e-01] [2.73848764e-35 5.16592465e-02 2.65132735e-01] [3.07394824e-35 9.48340754e-01 2.65132735e-01] [7.34867265e-01 1.00000000e+00 5.16592465e-02] [7.34867265e-01 1.00000000e+00 9.48340754e-01] [2.65132735e-01 1.00000000e+00 5.16592465e-02] [2.65132735e-01 1.00000000e+00 9.48340754e-01] [5.16592465e-02 7.34867265e-01 0.00000000e+00] [9.48340754e-01 7.34867265e-01 0.00000000e+00] [5.16592465e-02 2.65132735e-01 2.68588817e-35] [9.48340754e-01 2.65132735e-01 3.00271113e-35] [0.00000000e+00 5.51659246e-01 2.34867265e-01] [3.44250272e-36 4.48340754e-01 2.34867265e-01] [0.00000000e+00 5.51659246e-01 7.65132735e-01] [0.00000000e+00 4.48340754e-01 7.65132735e-01] [7.34867265e-01 5.00000000e-01 5.51659246e-01] [7.34867265e-01 5.00000000e-01 4.48340754e-01] [2.65132735e-01 5.00000000e-01 5.51659246e-01] [2.65132735e-01 5.00000000e-01 4.48340754e-01] [5.16592465e-02 2.34867265e-01 5.00000000e-01] [9.48340754e-01 2.34867265e-01 5.00000000e-01] [5.16592465e-02 7.65132735e-01 5.00000000e-01] [9.48340754e-01 7.65132735e-01 5.00000000e-01] [5.00000000e-01 5.16592465e-02 2.34867265e-01] [5.00000000e-01 9.48340754e-01 2.34867265e-01] [5.00000000e-01 5.16592465e-02 7.65132735e-01] [5.00000000e-01 9.48340754e-01 7.65132735e-01] [2.34867265e-01 1.00000000e+00 5.51659246e-01] [2.34867265e-01 1.00000000e+00 4.48340754e-01] [7.65132735e-01 1.00000000e+00 5.51659246e-01] [7.65132735e-01 1.00000000e+00 4.48340754e-01] [5.51659246e-01 7.34867265e-01 5.00000000e-01] [4.48340754e-01 7.34867265e-01 5.00000000e-01] [5.51659246e-01 2.65132735e-01 5.00000000e-01] [4.48340754e-01 2.65132735e-01 5.00000000e-01] [5.00000000e-01 5.51659246e-01 7.34867265e-01] [5.00000000e-01 4.48340754e-01 7.34867265e-01] [5.00000000e-01 5.51659246e-01 2.65132735e-01] [5.00000000e-01 4.48340754e-01 2.65132735e-01] [2.34867265e-01 5.00000000e-01 5.16592465e-02] [2.34867265e-01 5.00000000e-01 9.48340754e-01] [7.65132735e-01 5.00000000e-01 5.16592465e-02] [7.65132735e-01 5.00000000e-01 9.48340754e-01] [5.51659246e-01 2.34867265e-01 0.00000000e+00] [4.48340754e-01 2.34867265e-01 0.00000000e+00] [5.51659246e-01 7.65132735e-01 2.69513457e-35] [4.48340754e-01 7.65132735e-01 2.99338043e-35] [6.09368374e-01 7.65872680e-01 5.93041364e-01] [3.90631626e-01 2.34127320e-01 5.93041364e-01] [3.90631626e-01 7.65872680e-01 4.06958636e-01] [6.09368374e-01 2.34127320e-01 4.06958636e-01] [5.93041364e-01 6.09368374e-01 7.65872680e-01] [5.93041364e-01 3.90631626e-01 2.34127320e-01] [4.06958636e-01 3.90631626e-01 7.65872680e-01] [4.06958636e-01 6.09368374e-01 2.34127320e-01] [7.65872680e-01 5.93041364e-01 6.09368374e-01] [2.34127320e-01 5.93041364e-01 3.90631626e-01] [7.65872680e-01 4.06958636e-01 3.90631626e-01] [2.34127320e-01 4.06958636e-01 6.09368374e-01] [6.09368374e-01 2.65872680e-01 9.30413636e-02] [3.90631626e-01 7.34127320e-01 9.30413636e-02] [3.90631626e-01 2.65872680e-01 9.06958636e-01] [6.09368374e-01 7.34127320e-01 9.06958636e-01] [5.93041364e-01 1.09368374e-01 2.65872680e-01] [5.93041364e-01 8.90631626e-01 7.34127320e-01] [4.06958636e-01 8.90631626e-01 2.65872680e-01] [4.06958636e-01 1.09368374e-01 7.34127320e-01] [7.65872680e-01 9.30413636e-02 1.09368374e-01] [2.34127320e-01 9.30413636e-02 8.90631626e-01] [7.65872680e-01 9.06958636e-01 8.90631626e-01] [2.34127320e-01 9.06958636e-01 1.09368374e-01] [1.09368374e-01 7.65872680e-01 9.30413636e-02] [8.90631626e-01 2.34127320e-01 9.30413636e-02] [8.90631626e-01 7.65872680e-01 9.06958636e-01] [1.09368374e-01 2.34127320e-01 9.06958636e-01] [9.30413636e-02 6.09368374e-01 2.65872680e-01] [9.30413636e-02 3.90631626e-01 7.34127320e-01] [9.06958636e-01 3.90631626e-01 2.65872680e-01] [9.06958636e-01 6.09368374e-01 7.34127320e-01] [2.65872680e-01 5.93041364e-01 1.09368374e-01] [7.34127320e-01 5.93041364e-01 8.90631626e-01] [2.65872680e-01 4.06958636e-01 8.90631626e-01] [7.34127320e-01 4.06958636e-01 1.09368374e-01] [1.09368374e-01 2.65872680e-01 5.93041364e-01] [8.90631626e-01 7.34127320e-01 5.93041364e-01] [8.90631626e-01 2.65872680e-01 4.06958636e-01] [1.09368374e-01 7.34127320e-01 4.06958636e-01] [9.30413636e-02 1.09368374e-01 7.65872680e-01] [9.30413636e-02 8.90631626e-01 2.34127320e-01] [9.06958636e-01 8.90631626e-01 7.65872680e-01] [9.06958636e-01 1.09368374e-01 2.34127320e-01] [2.65872680e-01 9.30413636e-02 6.09368374e-01] [7.34127320e-01 9.30413636e-02 3.90631626e-01] [2.65872680e-01 9.06958636e-01 3.90631626e-01] [7.34127320e-01 9.06958636e-01 6.09368374e-01] [3.90631626e-01 2.34127320e-01 4.06958636e-01] [6.09368374e-01 7.65872680e-01 4.06958636e-01] [6.09368374e-01 2.34127320e-01 5.93041364e-01] [3.90631626e-01 7.65872680e-01 5.93041364e-01] [4.06958636e-01 3.90631626e-01 2.34127320e-01] [4.06958636e-01 6.09368374e-01 7.65872680e-01] [5.93041364e-01 6.09368374e-01 2.34127320e-01] [5.93041364e-01 3.90631626e-01 7.65872680e-01] [2.34127320e-01 4.06958636e-01 3.90631626e-01] [7.65872680e-01 4.06958636e-01 6.09368374e-01] [2.34127320e-01 5.93041364e-01 6.09368374e-01] [7.65872680e-01 5.93041364e-01 3.90631626e-01] [3.90631626e-01 7.34127320e-01 9.06958636e-01] [6.09368374e-01 2.65872680e-01 9.06958636e-01] [6.09368374e-01 7.34127320e-01 9.30413636e-02] [3.90631626e-01 2.65872680e-01 9.30413636e-02] [4.06958636e-01 8.90631626e-01 7.34127320e-01] [4.06958636e-01 1.09368374e-01 2.65872680e-01] [5.93041364e-01 1.09368374e-01 7.34127320e-01] [5.93041364e-01 8.90631626e-01 2.65872680e-01] [2.34127320e-01 9.06958636e-01 8.90631626e-01] [7.65872680e-01 9.06958636e-01 1.09368374e-01] [2.34127320e-01 9.30413636e-02 1.09368374e-01] [7.65872680e-01 9.30413636e-02 8.90631626e-01] [8.90631626e-01 2.34127320e-01 9.06958636e-01] [1.09368374e-01 7.65872680e-01 9.06958636e-01] [1.09368374e-01 2.34127320e-01 9.30413636e-02] [8.90631626e-01 7.65872680e-01 9.30413636e-02] [9.06958636e-01 3.90631626e-01 7.34127320e-01] [9.06958636e-01 6.09368374e-01 2.65872680e-01] [9.30413636e-02 6.09368374e-01 7.34127320e-01] [9.30413636e-02 3.90631626e-01 2.65872680e-01] [7.34127320e-01 4.06958636e-01 8.90631626e-01] [2.65872680e-01 4.06958636e-01 1.09368374e-01] [7.34127320e-01 5.93041364e-01 1.09368374e-01] [2.65872680e-01 5.93041364e-01 8.90631626e-01] [8.90631626e-01 7.34127320e-01 4.06958636e-01] [1.09368374e-01 2.65872680e-01 4.06958636e-01] [1.09368374e-01 7.34127320e-01 5.93041364e-01] [8.90631626e-01 2.65872680e-01 5.93041364e-01] [9.06958636e-01 8.90631626e-01 2.34127320e-01] [9.06958636e-01 1.09368374e-01 7.65872680e-01] [9.30413636e-02 1.09368374e-01 2.34127320e-01] [9.30413636e-02 8.90631626e-01 7.65872680e-01] [7.34127320e-01 9.06958636e-01 3.90631626e-01] [2.65872680e-01 9.06958636e-01 6.09368374e-01] [7.34127320e-01 9.30413636e-02 6.09368374e-01] [2.65872680e-01 9.30413636e-02 3.90631626e-01] [7.05416309e-01 3.16799979e-01 6.07377976e-02] [2.94583691e-01 6.83200021e-01 6.07377976e-02] [2.94583691e-01 3.16799979e-01 9.39262202e-01] [7.05416309e-01 6.83200021e-01 9.39262202e-01] [6.07377976e-02 7.05416309e-01 3.16799979e-01] [6.07377976e-02 2.94583691e-01 6.83200021e-01] [9.39262202e-01 2.94583691e-01 3.16799979e-01] [9.39262202e-01 7.05416309e-01 6.83200021e-01] [3.16799979e-01 6.07377976e-02 7.05416309e-01] [6.83200021e-01 6.07377976e-02 2.94583691e-01] [3.16799979e-01 9.39262202e-01 2.94583691e-01] [6.83200021e-01 9.39262202e-01 7.05416309e-01] [7.05416309e-01 8.16799979e-01 5.60737798e-01] [2.94583691e-01 1.83200021e-01 5.60737798e-01] [2.94583691e-01 8.16799979e-01 4.39262202e-01] [7.05416309e-01 1.83200021e-01 4.39262202e-01] [6.07377976e-02 2.05416309e-01 8.16799979e-01] [6.07377976e-02 7.94583691e-01 1.83200021e-01] [9.39262202e-01 7.94583691e-01 8.16799979e-01] [9.39262202e-01 2.05416309e-01 1.83200021e-01] [3.16799979e-01 5.60737798e-01 2.05416309e-01] [6.83200021e-01 5.60737798e-01 7.94583691e-01] [3.16799979e-01 4.39262202e-01 7.94583691e-01] [6.83200021e-01 4.39262202e-01 2.05416309e-01] [2.05416309e-01 3.16799979e-01 5.60737798e-01] [7.94583691e-01 6.83200021e-01 5.60737798e-01] [7.94583691e-01 3.16799979e-01 4.39262202e-01] [2.05416309e-01 6.83200021e-01 4.39262202e-01] [5.60737798e-01 7.05416309e-01 8.16799979e-01] [5.60737798e-01 2.94583691e-01 1.83200021e-01] [4.39262202e-01 2.94583691e-01 8.16799979e-01] [4.39262202e-01 7.05416309e-01 1.83200021e-01] [8.16799979e-01 6.07377976e-02 2.05416309e-01] [1.83200021e-01 6.07377976e-02 7.94583691e-01] [8.16799979e-01 9.39262202e-01 7.94583691e-01] [1.83200021e-01 9.39262202e-01 2.05416309e-01] [2.05416309e-01 8.16799979e-01 6.07377976e-02] [7.94583691e-01 1.83200021e-01 6.07377976e-02] [7.94583691e-01 8.16799979e-01 9.39262202e-01] [2.05416309e-01 1.83200021e-01 9.39262202e-01] [5.60737798e-01 2.05416309e-01 3.16799979e-01] [5.60737798e-01 7.94583691e-01 6.83200021e-01] [4.39262202e-01 7.94583691e-01 3.16799979e-01] [4.39262202e-01 2.05416309e-01 6.83200021e-01] [8.16799979e-01 5.60737798e-01 7.05416309e-01] [1.83200021e-01 5.60737798e-01 2.94583691e-01] [8.16799979e-01 4.39262202e-01 2.94583691e-01] [1.83200021e-01 4.39262202e-01 7.05416309e-01] [2.94583691e-01 6.83200021e-01 9.39262202e-01] [7.05416309e-01 3.16799979e-01 9.39262202e-01] [7.05416309e-01 6.83200021e-01 6.07377976e-02] [2.94583691e-01 3.16799979e-01 6.07377976e-02] [9.39262202e-01 2.94583691e-01 6.83200021e-01] [9.39262202e-01 7.05416309e-01 3.16799979e-01] [6.07377976e-02 7.05416309e-01 6.83200021e-01] [6.07377976e-02 2.94583691e-01 3.16799979e-01] [6.83200021e-01 9.39262202e-01 2.94583691e-01] [3.16799979e-01 9.39262202e-01 7.05416309e-01] [6.83200021e-01 6.07377976e-02 7.05416309e-01] [3.16799979e-01 6.07377976e-02 2.94583691e-01] [2.94583691e-01 1.83200021e-01 4.39262202e-01] [7.05416309e-01 8.16799979e-01 4.39262202e-01] [7.05416309e-01 1.83200021e-01 5.60737798e-01] [2.94583691e-01 8.16799979e-01 5.60737798e-01] [9.39262202e-01 7.94583691e-01 1.83200021e-01] [9.39262202e-01 2.05416309e-01 8.16799979e-01] [6.07377976e-02 2.05416309e-01 1.83200021e-01] [6.07377976e-02 7.94583691e-01 8.16799979e-01] [6.83200021e-01 4.39262202e-01 7.94583691e-01] [3.16799979e-01 4.39262202e-01 2.05416309e-01] [6.83200021e-01 5.60737798e-01 2.05416309e-01] [3.16799979e-01 5.60737798e-01 7.94583691e-01] [7.94583691e-01 6.83200021e-01 4.39262202e-01] [2.05416309e-01 3.16799979e-01 4.39262202e-01] [2.05416309e-01 6.83200021e-01 5.60737798e-01] [7.94583691e-01 3.16799979e-01 5.60737798e-01] [4.39262202e-01 2.94583691e-01 1.83200021e-01] [4.39262202e-01 7.05416309e-01 8.16799979e-01] [5.60737798e-01 7.05416309e-01 1.83200021e-01] [5.60737798e-01 2.94583691e-01 8.16799979e-01] [1.83200021e-01 9.39262202e-01 7.94583691e-01] [8.16799979e-01 9.39262202e-01 2.05416309e-01] [1.83200021e-01 6.07377976e-02 2.05416309e-01] [8.16799979e-01 6.07377976e-02 7.94583691e-01] [7.94583691e-01 1.83200021e-01 9.39262202e-01] [2.05416309e-01 8.16799979e-01 9.39262202e-01] [2.05416309e-01 1.83200021e-01 6.07377976e-02] [7.94583691e-01 8.16799979e-01 6.07377976e-02] [4.39262202e-01 7.94583691e-01 6.83200021e-01] [4.39262202e-01 2.05416309e-01 3.16799979e-01] [5.60737798e-01 2.05416309e-01 6.83200021e-01] [5.60737798e-01 7.94583691e-01 3.16799979e-01] [1.83200021e-01 4.39262202e-01 2.94583691e-01] [8.16799979e-01 4.39262202e-01 7.05416309e-01] [1.83200021e-01 5.60737798e-01 7.05416309e-01] [8.16799979e-01 5.60737798e-01 2.94583691e-01]] cellpar = Cell([[12.990079233325739, 2.2831347987759825e-38, 0.0], [2.6907079089499087e-38, 12.990079233325739, 0.0], [0.0, 0.0, 12.990079233325739]]) forces = [[ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09]] stress = [ 3.56516722e-11 3.56516722e-11 3.56516722e-11 0.00000000e+00 0.00000000e+00 -1.10356323e-64] energy per atom = -6.854518129453847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0