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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_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 22:20:44 -1720.893752 0.835611 BFGS: 1 22:20:44 -1721.559376 0.778515 BFGS: 2 22:20:44 -1722.108287 0.716433 BFGS: 3 22:20:44 -1722.782796 0.598312 BFGS: 4 22:20:45 -1722.995564 0.546127 BFGS: 5 22:20:45 -1723.102345 0.525440 BFGS: 6 22:20:45 -1723.132828 0.514731 BFGS: 7 22:20:45 -1723.165329 0.507216 BFGS: 8 22:20:45 -1723.219567 0.500883 BFGS: 9 22:20:45 -1723.274272 0.496844 BFGS: 10 22:20:46 -1723.332112 0.493976 BFGS: 11 22:20:46 -1723.392607 0.491608 BFGS: 12 22:20:46 -1723.455169 0.489522 BFGS: 13 22:20:46 -1723.519346 0.487594 BFGS: 14 22:20:46 -1723.584823 0.485768 BFGS: 15 22:20:46 -1723.651370 0.484016 BFGS: 16 22:20:46 -1723.718815 0.482319 BFGS: 17 22:20:47 -1723.787024 0.480668 BFGS: 18 22:20:47 -1723.855891 0.479056 BFGS: 19 22:20:47 -1723.925330 0.477478 BFGS: 20 22:20:47 -1723.995267 0.475929 BFGS: 21 22:20:47 -1724.065641 0.474408 BFGS: 22 22:20:47 -1724.136400 0.472912 BFGS: 23 22:20:47 -1724.207499 0.471439 BFGS: 24 22:20:48 -1724.278896 0.469988 BFGS: 25 22:20:48 -1724.350558 0.468556 BFGS: 26 22:20:48 -1724.422453 0.467143 BFGS: 27 22:20:48 -1724.494552 0.465747 BFGS: 28 22:20:48 -1724.566829 0.464368 BFGS: 29 22:20:48 -1724.639261 0.463005 BFGS: 30 22:20:49 -1724.711826 0.461656 BFGS: 31 22:20:49 -1724.784505 0.460320 BFGS: 32 22:20:49 -1724.857280 0.458998 BFGS: 33 22:20:49 -1724.930132 0.457689 BFGS: 34 22:20:49 -1725.003047 0.456391 BFGS: 35 22:20:49 -1725.076009 0.455104 BFGS: 36 22:20:49 -1725.149004 0.453828 BFGS: 37 22:20:50 -1725.222020 0.452563 BFGS: 38 22:20:50 -1725.295044 0.451307 BFGS: 39 22:20:50 -1725.368065 0.450060 BFGS: 40 22:20:50 -1725.441071 0.448822 BFGS: 41 22:20:50 -1725.514057 0.447592 BFGS: 42 22:20:50 -1725.587052 0.446479 BFGS: 43 22:20:51 -1725.659993 0.445387 BFGS: 44 22:20:51 -1725.732884 0.444299 BFGS: 45 22:20:51 -1725.805728 0.443212 BFGS: 46 22:20:51 -1725.878526 0.442127 BFGS: 47 22:20:51 -1725.951277 0.441044 BFGS: 48 22:20:51 -1726.023975 0.439963 BFGS: 49 22:20:51 -1726.096615 0.438886 BFGS: 50 22:20:52 -1726.169192 0.437811 BFGS: 51 22:20:52 -1726.241699 0.436739 BFGS: 52 22:20:52 -1726.314131 0.435670 BFGS: 53 22:20:52 -1726.386483 0.434604 BFGS: 54 22:20:52 -1726.458749 0.433541 BFGS: 55 22:20:52 -1726.530924 0.432481 BFGS: 56 22:20:53 -1726.603003 0.431424 BFGS: 57 22:20:53 -1726.674981 0.430371 BFGS: 58 22:20:53 -1726.746854 0.429320 BFGS: 59 22:20:53 -1726.818619 0.428272 BFGS: 60 22:20:53 -1726.890270 0.427226 BFGS: 61 22:20:53 -1726.961805 0.426184 BFGS: 62 22:20:53 -1727.033221 0.425144 BFGS: 63 22:20:54 -1727.104512 0.424107 BFGS: 64 22:20:54 -1727.175678 0.423072 BFGS: 65 22:20:54 -1727.246715 0.422040 BFGS: 66 22:20:54 -1727.317620 0.421011 BFGS: 67 22:20:54 -1727.388390 0.419983 BFGS: 68 22:20:54 -1727.459024 0.418959 BFGS: 69 22:20:55 -1727.529519 0.417936 BFGS: 70 22:20:55 -1727.599873 0.416915 BFGS: 71 22:20:55 -1727.670085 0.415897 BFGS: 72 22:20:55 -1727.740151 0.414881 BFGS: 73 22:20:55 -1727.810071 0.413867 BFGS: 74 22:20:55 -1727.879843 0.412855 BFGS: 75 22:20:55 -1727.949465 0.411844 BFGS: 76 22:20:56 -1728.018937 0.410836 BFGS: 77 22:20:56 -1728.088257 0.409830 BFGS: 78 22:20:56 -1728.157423 0.408825 BFGS: 79 22:20:56 -1728.226434 0.407822 BFGS: 80 22:20:56 -1728.295290 0.406821 BFGS: 81 22:20:56 -1728.363990 0.405821 BFGS: 82 22:20:57 -1728.432533 0.404824 BFGS: 83 22:20:57 -1728.500917 0.403827 BFGS: 84 22:20:57 -1728.569142 0.402833 BFGS: 85 22:20:57 -1728.637208 0.401840 BFGS: 86 22:20:57 -1728.705113 0.400849 BFGS: 87 22:20:57 -1728.772858 0.399859 BFGS: 88 22:20:58 -1728.840441 0.398871 BFGS: 89 22:20:58 -1728.907862 0.397884 BFGS: 90 22:20:58 -1728.975121 0.396898 BFGS: 91 22:20:58 -1729.042218 0.395914 BFGS: 92 22:20:58 -1729.109151 0.394932 BFGS: 93 22:20:58 -1729.175921 0.393951 BFGS: 94 22:20:59 -1729.242527 0.392971 BFGS: 95 22:20:59 -1729.308970 0.391993 BFGS: 96 22:20:59 -1729.375248 0.391016 BFGS: 97 22:20:59 -1729.441362 0.390041 BFGS: 98 22:20:59 -1729.507311 0.389067 BFGS: 99 22:20:59 -1729.573096 0.388094 BFGS: 100 22:21:00 -1729.638715 0.387122 BFGS: 101 22:21:00 -1729.704170 0.386152 BFGS: 102 22:21:00 -1729.769460 0.385184 BFGS: 103 22:21:00 -1729.834585 0.384216 BFGS: 104 22:21:00 -1729.899545 0.383250 BFGS: 105 22:21:00 -1729.964339 0.382285 BFGS: 106 22:21:01 -1730.028969 0.381322 BFGS: 107 22:21:01 -1730.093433 0.380359 BFGS: 108 22:21:01 -1730.157732 0.379398 BFGS: 109 22:21:01 -1730.221867 0.378439 BFGS: 110 22:21:01 -1730.285836 0.377480 BFGS: 111 22:21:01 -1730.349640 0.376523 BFGS: 112 22:21:02 -1730.413279 0.375568 BFGS: 113 22:21:02 -1730.476754 0.374613 BFGS: 114 22:21:02 -1730.540064 0.373660 BFGS: 115 22:21:02 -1730.603209 0.372708 BFGS: 116 22:21:02 -1730.666190 0.371757 BFGS: 117 22:21:02 -1730.729007 0.370808 BFGS: 118 22:21:03 -1730.791659 0.369860 BFGS: 119 22:21:03 -1730.854148 0.368913 BFGS: 120 22:21:03 -1730.916472 0.367968 BFGS: 121 22:21:03 -1730.978632 0.367023 BFGS: 122 22:21:03 -1731.040629 0.366080 BFGS: 123 22:21:03 -1731.102463 0.365139 BFGS: 124 22:21:04 -1731.164133 0.364198 BFGS: 125 22:21:04 -1731.225640 0.363259 BFGS: 126 22:21:04 -1731.286984 0.362321 BFGS: 127 22:21:04 -1731.348166 0.361385 BFGS: 128 22:21:04 -1731.409185 0.360449 BFGS: 129 22:21:04 -1731.470041 0.359515 BFGS: 130 22:21:05 -1731.530735 0.358583 BFGS: 131 22:21:05 -1731.591268 0.357651 BFGS: 132 22:21:05 -1731.651638 0.356721 BFGS: 133 22:21:05 -1731.711847 0.355792 BFGS: 134 22:21:05 -1731.771895 0.354865 BFGS: 135 22:21:05 -1731.831781 0.353939 BFGS: 136 22:21:05 -1731.891507 0.353014 BFGS: 137 22:21:06 -1731.951072 0.352090 BFGS: 138 22:21:06 -1732.010476 0.351168 BFGS: 139 22:21:06 -1732.069720 0.350247 BFGS: 140 22:21:06 -1732.128804 0.349327 BFGS: 141 22:21:06 -1732.187728 0.348409 BFGS: 142 22:21:06 -1732.246493 0.347492 BFGS: 143 22:21:07 -1732.305098 0.346576 BFGS: 144 22:21:07 -1732.363545 0.345661 BFGS: 145 22:21:07 -1732.421832 0.344748 BFGS: 146 22:21:07 -1732.479961 0.343837 BFGS: 147 22:21:07 -1732.537931 0.342926 BFGS: 148 22:21:07 -1732.595743 0.342017 BFGS: 149 22:21:08 -1732.653397 0.341109 BFGS: 150 22:21:08 -1732.710894 0.340203 BFGS: 151 22:21:08 -1732.768233 0.339298 BFGS: 152 22:21:08 -1732.825415 0.338394 BFGS: 153 22:21:08 -1732.882440 0.337491 BFGS: 154 22:21:08 -1732.939308 0.336590 BFGS: 155 22:21:09 -1732.996020 0.335691 BFGS: 156 22:21:09 -1733.052575 0.334792 BFGS: 157 22:21:09 -1733.108975 0.333895 BFGS: 158 22:21:09 -1733.165219 0.333000 BFGS: 159 22:21:09 -1733.221307 0.332105 BFGS: 160 22:21:09 -1733.277240 0.331212 BFGS: 161 22:21:10 -1733.333019 0.330321 BFGS: 162 22:21:10 -1733.388642 0.329431 BFGS: 163 22:21:10 -1733.444111 0.328542 BFGS: 164 22:21:10 -1733.499426 0.327654 BFGS: 165 22:21:10 -1733.554587 0.326768 BFGS: 166 22:21:10 -1733.609595 0.325884 BFGS: 167 22:21:11 -1733.664449 0.325000 BFGS: 168 22:21:11 -1733.719150 0.324118 BFGS: 169 22:21:11 -1733.773698 0.323238 BFGS: 170 22:21:11 -1733.828093 0.322359 BFGS: 171 22:21:11 -1733.882336 0.321481 BFGS: 172 22:21:11 -1733.936427 0.320605 BFGS: 173 22:21:12 -1733.990366 0.319730 BFGS: 174 22:21:12 -1734.044153 0.318856 BFGS: 175 22:21:12 -1734.097789 0.317984 BFGS: 176 22:21:12 -1734.151274 0.317113 BFGS: 177 22:21:12 -1734.204609 0.316244 BFGS: 178 22:21:12 -1734.257792 0.315376 BFGS: 179 22:21:12 -1734.310826 0.314509 BFGS: 180 22:21:13 -1734.363709 0.313644 BFGS: 181 22:21:13 -1734.416443 0.312780 BFGS: 182 22:21:13 -1734.469027 0.311918 BFGS: 183 22:21:13 -1734.521462 0.311057 BFGS: 184 22:21:13 -1734.573748 0.310198 BFGS: 185 22:21:13 -1734.625885 0.309340 BFGS: 186 22:21:14 -1734.677874 0.308483 BFGS: 187 22:21:14 -1734.729715 0.307628 BFGS: 188 22:21:14 -1734.781408 0.306774 BFGS: 189 22:21:14 -1734.832953 0.305922 BFGS: 190 22:21:14 -1734.884351 0.305071 BFGS: 191 22:21:14 -1734.935602 0.304221 BFGS: 192 22:21:15 -1734.986706 0.303373 BFGS: 193 22:21:15 -1735.037663 0.302527 BFGS: 194 22:21:15 -1735.088474 0.301682 BFGS: 195 22:21:15 -1735.139140 0.300838 BFGS: 196 22:21:15 -1735.189659 0.299996 BFGS: 197 22:21:15 -1735.240033 0.299155 BFGS: 198 22:21:16 -1735.290262 0.298315 BFGS: 199 22:21:16 -1735.340346 0.297477 BFGS: 200 22:21:16 -1735.390285 0.296641 BFGS: 201 22:21:16 -1735.440080 0.295806 BFGS: 202 22:21:16 -1735.489730 0.294972 BFGS: 203 22:21:16 -1735.539237 0.294140 BFGS: 204 22:21:17 -1735.588601 0.293310 BFGS: 205 22:21:17 -1735.637821 0.292481 BFGS: 206 22:21:17 -1735.686898 0.291653 BFGS: 207 22:21:17 -1735.735832 0.290827 BFGS: 208 22:21:17 -1735.784623 0.290002 BFGS: 209 22:21:18 -1735.833273 0.289179 BFGS: 210 22:21:18 -1735.881781 0.288357 BFGS: 211 22:21:18 -1735.930146 0.287536 BFGS: 212 22:21:18 -1735.978371 0.286717 BFGS: 213 22:21:18 -1736.026454 0.285900 BFGS: 214 22:21:18 -1736.074397 0.285084 BFGS: 215 22:21:19 -1736.122199 0.284270 BFGS: 216 22:21:19 -1736.169860 0.283457 BFGS: 217 22:21:19 -1736.217382 0.282645 BFGS: 218 22:21:19 -1736.264764 0.281835 BFGS: 219 22:21:19 -1736.312006 0.281026 BFGS: 220 22:21:19 -1736.359109 0.280219 BFGS: 221 22:21:20 -1736.406073 0.279414 BFGS: 222 22:21:20 -1736.452899 0.278610 BFGS: 223 22:21:20 -1736.499586 0.277807 BFGS: 224 22:21:20 -1736.546135 0.277006 BFGS: 225 22:21:20 -1736.592546 0.276206 BFGS: 226 22:21:20 -1736.638819 0.275408 BFGS: 227 22:21:21 -1736.684956 0.274612 BFGS: 228 22:21:21 -1736.730955 0.273816 BFGS: 229 22:21:21 -1736.776817 0.273023 BFGS: 230 22:21:21 -1736.822543 0.272231 BFGS: 231 22:21:21 -1736.868133 0.271440 BFGS: 232 22:21:21 -1736.913587 0.270651 BFGS: 233 22:21:22 -1736.958905 0.269863 BFGS: 234 22:21:22 -1737.004088 0.269077 BFGS: 235 22:21:22 -1737.049136 0.268292 BFGS: 236 22:21:22 -1737.094049 0.267509 BFGS: 237 22:21:22 -1737.138827 0.266727 BFGS: 238 22:21:23 -1737.183471 0.265947 BFGS: 239 22:21:23 -1737.227981 0.265169 BFGS: 240 22:21:23 -1737.272358 0.264391 BFGS: 241 22:21:23 -1737.316601 0.263616 BFGS: 242 22:21:23 -1737.360710 0.262842 BFGS: 243 22:21:23 -1737.404687 0.262069 BFGS: 244 22:21:24 -1737.448531 0.261298 BFGS: 245 22:21:24 -1737.492243 0.260528 BFGS: 246 22:21:24 -1737.535823 0.259760 BFGS: 247 22:21:24 -1737.579271 0.258993 BFGS: 248 22:21:24 -1737.622587 0.258228 BFGS: 249 22:21:24 -1737.665772 0.257465 BFGS: 250 22:21:25 -1737.708827 0.256703 BFGS: 251 22:21:25 -1737.751750 0.255942 BFGS: 252 22:21:25 -1737.794543 0.255183 BFGS: 253 22:21:25 -1737.837206 0.254426 BFGS: 254 22:21:25 -1737.879739 0.253669 BFGS: 255 22:21:25 -1737.922143 0.252915 BFGS: 256 22:21:26 -1737.964417 0.252162 BFGS: 257 22:21:26 -1738.006562 0.251411 BFGS: 258 22:21:26 -1738.048578 0.250661 BFGS: 259 22:21:26 -1738.090466 0.249912 BFGS: 260 22:21:26 -1738.132225 0.249165 BFGS: 261 22:21:26 -1738.173857 0.248420 BFGS: 262 22:21:27 -1738.215361 0.247676 BFGS: 263 22:21:27 -1738.256737 0.246933 BFGS: 264 22:21:27 -1738.297987 0.246193 BFGS: 265 22:21:27 -1738.339109 0.245453 BFGS: 266 22:21:27 -1738.380105 0.244715 BFGS: 267 22:21:27 -1738.420975 0.243979 BFGS: 268 22:21:28 -1738.461719 0.243244 BFGS: 269 22:21:28 -1738.502337 0.242511 BFGS: 270 22:21:28 -1738.542829 0.241779 BFGS: 271 22:21:28 -1738.583196 0.241049 BFGS: 272 22:21:28 -1738.623439 0.240320 BFGS: 273 22:21:28 -1738.663556 0.239593 BFGS: 274 22:21:29 -1738.703550 0.238868 BFGS: 275 22:21:29 -1738.743419 0.238143 BFGS: 276 22:21:29 -1738.783164 0.237421 BFGS: 277 22:21:29 -1738.822786 0.236700 BFGS: 278 22:21:29 -1738.862284 0.235980 BFGS: 279 22:21:29 -1738.901660 0.235262 BFGS: 280 22:21:30 -1738.940913 0.234546 BFGS: 281 22:21:30 -1738.980043 0.233831 BFGS: 282 22:21:30 -1739.019051 0.233117 BFGS: 283 22:21:30 -1739.057937 0.232405 BFGS: 284 22:21:30 -1739.096702 0.231695 BFGS: 285 22:21:30 -1739.135345 0.230986 BFGS: 286 22:21:30 -1739.173867 0.230278 BFGS: 287 22:21:31 -1739.212269 0.229573 BFGS: 288 22:21:31 -1739.250549 0.228868 BFGS: 289 22:21:31 -1739.288710 0.228165 BFGS: 290 22:21:31 -1739.326750 0.227464 BFGS: 291 22:21:31 -1739.364671 0.226764 BFGS: 292 22:21:31 -1739.402472 0.226066 BFGS: 293 22:21:32 -1739.440155 0.225369 BFGS: 294 22:21:32 -1739.477718 0.224674 BFGS: 295 22:21:32 -1739.515162 0.223980 BFGS: 296 22:21:32 -1739.552489 0.223288 BFGS: 297 22:21:32 -1739.589697 0.222597 BFGS: 298 22:21:32 -1739.626787 0.221908 BFGS: 299 22:21:33 -1739.663760 0.221221 BFGS: 300 22:21:33 -1739.700616 0.220534 BFGS: 301 22:21:33 -1739.737354 0.219850 BFGS: 302 22:21:33 -1739.773976 0.219167 BFGS: 303 22:21:33 -1739.810481 0.218485 BFGS: 304 22:21:33 -1739.846870 0.217805 BFGS: 305 22:21:34 -1739.883144 0.217127 BFGS: 306 22:21:34 -1739.919301 0.216450 BFGS: 307 22:21:34 -1739.955343 0.215774 BFGS: 308 22:21:34 -1739.991270 0.215100 BFGS: 309 22:21:34 -1740.027083 0.214428 BFGS: 310 22:21:34 -1740.062780 0.213757 BFGS: 311 22:21:35 -1740.098364 0.213087 BFGS: 312 22:21:35 -1740.133833 0.212419 BFGS: 313 22:21:35 -1740.169189 0.211753 BFGS: 314 22:21:35 -1740.204431 0.211088 BFGS: 315 22:21:35 -1740.239560 0.210425 BFGS: 316 22:21:35 -1740.274576 0.209763 BFGS: 317 22:21:35 -1740.309479 0.209102 BFGS: 318 22:21:36 -1740.344270 0.208444 BFGS: 319 22:21:36 -1740.378949 0.207786 BFGS: 320 22:21:36 -1740.413516 0.207130 BFGS: 321 22:21:36 -1740.447971 0.206476 BFGS: 322 22:21:36 -1740.482315 0.205823 BFGS: 323 22:21:36 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664 22:22:32 -1748.854909 0.283455 BFGS: 665 22:22:32 -1748.883866 0.275907 BFGS: 666 22:22:32 -1748.912204 0.265792 BFGS: 667 22:22:32 -1748.939103 0.255291 BFGS: 668 22:22:32 -1748.964209 0.244031 BFGS: 669 22:22:32 -1748.987774 0.233329 BFGS: 670 22:22:33 -1749.010296 0.222536 BFGS: 671 22:22:33 -1749.032320 0.212401 BFGS: 672 22:22:33 -1749.054254 0.202364 BFGS: 673 22:22:33 -1749.076382 0.199791 BFGS: 674 22:22:33 -1749.098855 0.212558 BFGS: 675 22:22:33 -1749.121747 0.223298 BFGS: 676 22:22:34 -1749.145067 0.231700 BFGS: 677 22:22:34 -1749.168792 0.238309 BFGS: 678 22:22:34 -1749.192867 0.242940 BFGS: 679 22:22:34 -1749.217226 0.246003 BFGS: 680 22:22:34 -1749.241786 0.247358 BFGS: 681 22:22:34 -1749.266456 0.247323 BFGS: 682 22:22:35 -1749.291135 0.245779 BFGS: 683 22:22:35 -1749.315718 0.242988 BFGS: 684 22:22:35 -1749.340094 0.238838 BFGS: 685 22:22:35 -1749.364147 0.233557 BFGS: 686 22:22:35 -1749.387756 0.227034 BFGS: 687 22:22:35 -1749.410801 0.219476 BFGS: 688 22:22:35 -1749.433153 0.210763 BFGS: 689 22:22:36 -1749.454690 0.201096 BFGS: 690 22:22:36 -1749.475281 0.190334 BFGS: 691 22:22:36 -1749.494799 0.178677 BFGS: 692 22:22:36 -1749.513114 0.165952 BFGS: 693 22:22:36 -1749.530096 0.152369 BFGS: 694 22:22:36 -1749.545611 0.137697 BFGS: 695 22:22:37 -1749.559526 0.122167 BFGS: 696 22:22:37 -1749.571699 0.105438 BFGS: 697 22:22:37 -1749.581982 0.087778 BFGS: 698 22:22:37 -1749.590208 0.068587 BFGS: 699 22:22:37 -1749.596188 0.048162 BFGS: 700 22:22:37 -1749.599676 0.023866 BFGS: 701 22:22:38 -1749.600446 0.006505 BFGS: 702 22:22:38 -1749.600516 0.003898 BFGS: 703 22:22:38 -1749.600600 0.000995 BFGS: 704 22:22:38 -1749.600601 0.000481 BFGS: 705 22:22:38 -1749.600601 0.000079 BFGS: 706 22:22:38 -1749.600601 0.000003 BFGS: 707 22:22:39 -1749.600601 0.000001 BFGS: 708 22:22:39 -1749.600601 0.000000 BFGS: 709 22:22:39 -1749.600601 0.000000 Minimization converged after 709 steps. Maximum force component: 1.4263286373680485e-09 eV/Angstrom Maximum stress component: 5.423327648361271e-12 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 = [[1.35530895e-35 4.17965880e-02 7.91814264e-01] [1.92557894e-35 9.58203412e-01 7.91814264e-01] [0.00000000e+00 4.17965880e-02 2.08185736e-01] [0.00000000e+00 9.58203412e-01 2.08185736e-01] [7.91814264e-01 1.00000000e+00 4.17965880e-02] [7.91814264e-01 1.00000000e+00 9.58203412e-01] [2.08185736e-01 1.00000000e+00 4.17965880e-02] [2.08185736e-01 1.00000000e+00 9.58203412e-01] [4.17965880e-02 7.91814264e-01 1.32671622e-35] [9.58203412e-01 7.91814264e-01 1.85932711e-35] [4.17965880e-02 2.08185736e-01 0.00000000e+00] [9.58203412e-01 2.08185736e-01 0.00000000e+00] [8.91297853e-36 5.41796588e-01 2.91814264e-01] [2.25086227e-35 4.58203412e-01 2.91814264e-01] [4.02798061e-35 5.41796588e-01 7.08185736e-01] [4.09716883e-35 4.58203412e-01 7.08185736e-01] [7.91814264e-01 5.00000000e-01 5.41796588e-01] [7.91814264e-01 5.00000000e-01 4.58203412e-01] [2.08185736e-01 5.00000000e-01 5.41796588e-01] [2.08185736e-01 5.00000000e-01 4.58203412e-01] [4.17965880e-02 2.91814264e-01 5.00000000e-01] [9.58203412e-01 2.91814264e-01 5.00000000e-01] [4.17965880e-02 7.08185736e-01 5.00000000e-01] [9.58203412e-01 7.08185736e-01 5.00000000e-01] [5.00000000e-01 4.17965880e-02 2.91814264e-01] [5.00000000e-01 9.58203412e-01 2.91814264e-01] [5.00000000e-01 4.17965880e-02 7.08185736e-01] [5.00000000e-01 9.58203412e-01 7.08185736e-01] [2.91814264e-01 1.00000000e+00 5.41796588e-01] [2.91814264e-01 1.00000000e+00 4.58203412e-01] [7.08185736e-01 1.00000000e+00 5.41796588e-01] [7.08185736e-01 1.00000000e+00 4.58203412e-01] [5.41796588e-01 7.91814264e-01 5.00000000e-01] [4.58203412e-01 7.91814264e-01 5.00000000e-01] [5.41796588e-01 2.08185736e-01 5.00000000e-01] [4.58203412e-01 2.08185736e-01 5.00000000e-01] [5.00000000e-01 5.41796588e-01 7.91814264e-01] [5.00000000e-01 4.58203412e-01 7.91814264e-01] [5.00000000e-01 5.41796588e-01 2.08185736e-01] [5.00000000e-01 4.58203412e-01 2.08185736e-01] [2.91814264e-01 5.00000000e-01 4.17965880e-02] [2.91814264e-01 5.00000000e-01 9.58203412e-01] [7.08185736e-01 5.00000000e-01 4.17965880e-02] [7.08185736e-01 5.00000000e-01 9.58203412e-01] [5.41796588e-01 2.91814264e-01 1.48939572e-35] [4.58203412e-01 2.91814264e-01 1.83262399e-35] [5.41796588e-01 7.08185736e-01 0.00000000e+00] [4.58203412e-01 7.08185736e-01 0.00000000e+00] [5.85231224e-01 8.18658346e-01 5.70278718e-01] [4.14768776e-01 1.81341654e-01 5.70278718e-01] [4.14768776e-01 8.18658346e-01 4.29721282e-01] [5.85231224e-01 1.81341654e-01 4.29721282e-01] [5.70278718e-01 5.85231224e-01 8.18658346e-01] [5.70278718e-01 4.14768776e-01 1.81341654e-01] [4.29721282e-01 4.14768776e-01 8.18658346e-01] [4.29721282e-01 5.85231224e-01 1.81341654e-01] [8.18658346e-01 5.70278718e-01 5.85231224e-01] [1.81341654e-01 5.70278718e-01 4.14768776e-01] [8.18658346e-01 4.29721282e-01 4.14768776e-01] [1.81341654e-01 4.29721282e-01 5.85231224e-01] [5.85231224e-01 3.18658346e-01 7.02787178e-02] [4.14768776e-01 6.81341654e-01 7.02787178e-02] [4.14768776e-01 3.18658346e-01 9.29721282e-01] [5.85231224e-01 6.81341654e-01 9.29721282e-01] [5.70278718e-01 8.52312243e-02 3.18658346e-01] [5.70278718e-01 9.14768776e-01 6.81341654e-01] [4.29721282e-01 9.14768776e-01 3.18658346e-01] [4.29721282e-01 8.52312243e-02 6.81341654e-01] [8.18658346e-01 7.02787178e-02 8.52312243e-02] [1.81341654e-01 7.02787178e-02 9.14768776e-01] [8.18658346e-01 9.29721282e-01 9.14768776e-01] [1.81341654e-01 9.29721282e-01 8.52312243e-02] [8.52312243e-02 8.18658346e-01 7.02787178e-02] [9.14768776e-01 1.81341654e-01 7.02787178e-02] [9.14768776e-01 8.18658346e-01 9.29721282e-01] [8.52312243e-02 1.81341654e-01 9.29721282e-01] [7.02787178e-02 5.85231224e-01 3.18658346e-01] [7.02787178e-02 4.14768776e-01 6.81341654e-01] [9.29721282e-01 4.14768776e-01 3.18658346e-01] [9.29721282e-01 5.85231224e-01 6.81341654e-01] [3.18658346e-01 5.70278718e-01 8.52312243e-02] [6.81341654e-01 5.70278718e-01 9.14768776e-01] [3.18658346e-01 4.29721282e-01 9.14768776e-01] [6.81341654e-01 4.29721282e-01 8.52312243e-02] [8.52312243e-02 3.18658346e-01 5.70278718e-01] [9.14768776e-01 6.81341654e-01 5.70278718e-01] [9.14768776e-01 3.18658346e-01 4.29721282e-01] [8.52312243e-02 6.81341654e-01 4.29721282e-01] [7.02787178e-02 8.52312243e-02 8.18658346e-01] [7.02787178e-02 9.14768776e-01 1.81341654e-01] [9.29721282e-01 9.14768776e-01 8.18658346e-01] [9.29721282e-01 8.52312243e-02 1.81341654e-01] [3.18658346e-01 7.02787178e-02 5.85231224e-01] [6.81341654e-01 7.02787178e-02 4.14768776e-01] [3.18658346e-01 9.29721282e-01 4.14768776e-01] [6.81341654e-01 9.29721282e-01 5.85231224e-01] [4.14768776e-01 1.81341654e-01 4.29721282e-01] 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[8.44490058e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 9.56565364e-01] [5.43434636e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 8.44490058e-01 3.62092982e-01] [4.56565364e-01 1.55509942e-01 6.37907018e-01] [8.62092982e-01 5.43434636e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 3.44490058e-01] [1.37907018e-01 4.56565364e-01 6.55509942e-01] [3.44490058e-01 6.37907018e-01 9.56565364e-01] [6.55509942e-01 3.62092982e-01 9.56565364e-01] [6.55509942e-01 6.37907018e-01 4.34346363e-02] [3.44490058e-01 3.62092982e-01 4.34346363e-02] [9.56565364e-01 3.44490058e-01 6.37907018e-01] [9.56565364e-01 6.55509942e-01 3.62092982e-01] [4.34346363e-02 6.55509942e-01 6.37907018e-01] [4.34346363e-02 3.44490058e-01 3.62092982e-01] [6.37907018e-01 9.56565364e-01 3.44490058e-01] [3.62092982e-01 9.56565364e-01 6.55509942e-01] [6.37907018e-01 4.34346363e-02 6.55509942e-01] [3.62092982e-01 4.34346363e-02 3.44490058e-01] [3.44490058e-01 1.37907018e-01 4.56565364e-01] [6.55509942e-01 8.62092982e-01 4.56565364e-01] [6.55509942e-01 1.37907018e-01 5.43434636e-01] [3.44490058e-01 8.62092982e-01 5.43434636e-01] [9.56565364e-01 8.44490058e-01 1.37907018e-01] [9.56565364e-01 1.55509942e-01 8.62092982e-01] [4.34346363e-02 1.55509942e-01 1.37907018e-01] [4.34346363e-02 8.44490058e-01 8.62092982e-01] [6.37907018e-01 4.56565364e-01 8.44490058e-01] [3.62092982e-01 4.56565364e-01 1.55509942e-01] [6.37907018e-01 5.43434636e-01 1.55509942e-01] [3.62092982e-01 5.43434636e-01 8.44490058e-01] [8.44490058e-01 6.37907018e-01 4.56565364e-01] [1.55509942e-01 3.62092982e-01 4.56565364e-01] [1.55509942e-01 6.37907018e-01 5.43434636e-01] [8.44490058e-01 3.62092982e-01 5.43434636e-01] [4.56565364e-01 3.44490058e-01 1.37907018e-01] [4.56565364e-01 6.55509942e-01 8.62092982e-01] [5.43434636e-01 6.55509942e-01 1.37907018e-01] [5.43434636e-01 3.44490058e-01 8.62092982e-01] [1.37907018e-01 9.56565364e-01 8.44490058e-01] [8.62092982e-01 9.56565364e-01 1.55509942e-01] [1.37907018e-01 4.34346363e-02 1.55509942e-01] [8.62092982e-01 4.34346363e-02 8.44490058e-01] [8.44490058e-01 1.37907018e-01 9.56565364e-01] [1.55509942e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 4.34346363e-02] [4.56565364e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 1.55509942e-01 6.37907018e-01] [5.43434636e-01 8.44490058e-01 3.62092982e-01] [1.37907018e-01 4.56565364e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 6.55509942e-01] [8.62092982e-01 5.43434636e-01 3.44490058e-01]] cellpar = Cell([[17.05455752767893, -1.478837125277614e-37, 0.0], [-8.60570923980341e-38, 17.05455752767893, 0.0], [0.0, 0.0, 17.05455752767893]]) forces = [[ 1.85821106e-48 -3.68255149e-10 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1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10]] stress = [ 5.42332765e-12 5.42332765e-12 5.42332765e-12 0.00000000e+00 0.00000000e+00 -2.26015527e-34] energy per atom = -7.290002505246614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0