element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:16:10 -104.161940 1.535485 BFGS: 1 16:16:11 -104.548429 1.342172 BFGS: 2 16:16:11 -105.145763 1.030991 BFGS: 3 16:16:11 -105.520379 0.916562 BFGS: 4 16:16:11 -105.833800 0.953147 BFGS: 5 16:16:11 -106.149275 1.040004 BFGS: 6 16:16:12 -106.464022 1.061240 BFGS: 7 16:16:12 -106.754909 1.229989 BFGS: 8 16:16:12 -106.996826 1.359733 BFGS: 9 16:16:13 -107.227612 1.333075 BFGS: 10 16:16:13 -107.557776 0.995689 BFGS: 11 16:16:13 -108.073369 0.445410 BFGS: 12 16:16:13 -108.275480 0.863257 BFGS: 13 16:16:14 -108.608282 1.452081 BFGS: 14 16:16:14 -109.153662 2.040311 BFGS: 15 16:16:14 -109.988622 2.445156 BFGS: 16 16:16:14 -111.041777 2.668862 BFGS: 17 16:16:15 -112.224988 2.760959 BFGS: 18 16:16:15 -113.383323 2.725354 BFGS: 19 16:16:15 -114.445742 2.605295 BFGS: 20 16:16:16 -115.378005 2.437867 BFGS: 21 16:16:16 -116.402122 2.303170 BFGS: 22 16:16:16 -117.224060 2.195506 BFGS: 23 16:16:17 -118.033803 2.052240 BFGS: 24 16:16:17 -118.809376 1.892209 BFGS: 25 16:16:17 -119.532204 1.802066 BFGS: 26 16:16:17 -120.195679 1.708230 BFGS: 27 16:16:18 -120.802059 1.585789 BFGS: 28 16:16:18 -121.357123 1.433369 BFGS: 29 16:16:18 -121.865865 1.252140 BFGS: 30 16:16:19 -122.330065 1.125089 BFGS: 31 16:16:19 -122.748214 1.058140 BFGS: 32 16:16:19 -123.117753 1.004440 BFGS: 33 16:16:20 -123.437917 0.936198 BFGS: 34 16:16:20 -123.710842 0.854334 BFGS: 35 16:16:20 -123.941005 0.765087 BFGS: 36 16:16:20 -124.135024 0.677036 BFGS: 37 16:16:20 -124.302074 0.597022 BFGS: 38 16:16:20 -124.453293 0.527612 BFGS: 39 16:16:20 -124.599790 0.476006 BFGS: 40 16:16:20 -124.750100 0.588067 BFGS: 41 16:16:21 -124.904813 0.696027 BFGS: 42 16:16:21 -125.075004 0.799281 BFGS: 43 16:16:21 -125.274608 0.902046 BFGS: 44 16:16:21 -125.521290 1.006455 BFGS: 45 16:16:21 -125.831172 1.113160 BFGS: 46 16:16:21 -126.210872 1.221118 BFGS: 47 16:16:21 -126.699061 1.334443 BFGS: 48 16:16:21 -127.226894 1.430042 BFGS: 49 16:16:21 -127.767966 1.502727 BFGS: 50 16:16:21 -128.272122 1.527208 BFGS: 51 16:16:21 -128.744438 1.501213 BFGS: 52 16:16:21 -129.192042 1.428806 BFGS: 53 16:16:21 -129.567886 1.346625 BFGS: 54 16:16:21 -129.695137 1.311305 BFGS: 55 16:16:21 -129.732430 1.278805 BFGS: 56 16:16:22 -129.781905 1.234069 BFGS: 57 16:16:22 -129.830703 1.187646 BFGS: 58 16:16:22 -129.879812 1.142351 BFGS: 59 16:16:22 -129.929184 1.098174 BFGS: 60 16:16:22 -129.978649 1.055937 BFGS: 61 16:16:22 -130.028022 1.015908 BFGS: 62 16:16:23 -130.077152 0.978457 BFGS: 63 16:16:23 -130.125922 0.943811 BFGS: 64 16:16:23 -130.174255 0.912189 BFGS: 65 16:16:23 -130.222111 0.883751 BFGS: 66 16:16:24 -130.269489 0.858618 BFGS: 67 16:16:24 -130.316419 0.836857 BFGS: 68 16:16:24 -130.362961 0.818475 BFGS: 69 16:16:24 -130.409193 0.803407 BFGS: 70 16:16:24 -130.455211 0.791499 BFGS: 71 16:16:25 -130.501114 0.782492 BFGS: 72 16:16:25 -130.546996 0.775983 BFGS: 73 16:16:25 -130.592992 0.771871 BFGS: 74 16:16:26 -130.639317 0.769483 BFGS: 75 16:16:26 -130.686104 0.768164 BFGS: 76 16:16:26 -130.733407 0.767090 BFGS: 77 16:16:26 -130.781210 0.765458 BFGS: 78 16:16:26 -130.829438 0.762464 BFGS: 79 16:16:26 -130.877988 0.757393 BFGS: 80 16:16:26 -130.927309 0.746841 BFGS: 81 16:16:26 -130.976904 0.737468 BFGS: 82 16:16:26 -131.026888 0.723589 BFGS: 83 16:16:26 -131.077086 0.709236 BFGS: 84 16:16:26 -131.127538 0.691466 BFGS: 85 16:16:27 -131.178107 0.673068 BFGS: 86 16:16:27 -131.228809 0.652337 BFGS: 87 16:16:27 -131.279531 0.631512 BFGS: 88 16:16:27 -131.330290 0.609333 BFGS: 89 16:16:27 -131.380988 0.587714 BFGS: 90 16:16:27 -131.431653 0.565432 BFGS: 91 16:16:27 -131.482200 0.544160 BFGS: 92 16:16:27 -131.532664 0.542082 BFGS: 93 16:16:27 -131.582967 0.546273 BFGS: 94 16:16:27 -131.633153 0.550277 BFGS: 95 16:16:27 -131.683146 0.553670 BFGS: 96 16:16:27 -131.732997 0.556937 BFGS: 97 16:16:27 -131.782628 0.559620 BFGS: 98 16:16:27 -131.832097 0.562250 BFGS: 99 16:16:27 -131.881325 0.564322 BFGS: 100 16:16:27 -131.930377 0.566425 BFGS: 101 16:16:27 -131.979170 0.567997 BFGS: 102 16:16:27 -132.027779 0.569701 BFGS: 103 16:16:27 -132.076114 0.570900 BFGS: 104 16:16:27 -132.124264 0.572349 BFGS: 105 16:16:28 -132.172134 0.573321 BFGS: 106 16:16:28 -132.219824 0.574677 BFGS: 107 16:16:28 -132.267236 0.575591 BFGS: 108 16:16:28 -132.314484 0.577037 BFGS: 109 16:16:28 -132.361466 0.578087 BFGS: 110 16:16:28 -132.408312 0.579828 BFGS: 111 16:16:28 -132.454919 0.581239 BFGS: 112 16:16:28 -132.501429 0.583499 BFGS: 113 16:16:28 -132.547746 0.585529 BFGS: 114 16:16:28 -132.594019 0.588552 BFGS: 115 16:16:28 -132.640166 0.591487 BFGS: 116 16:16:28 -132.686335 0.595526 BFGS: 117 16:16:28 -132.732467 0.599670 BFGS: 118 16:16:28 -132.778698 0.604965 BFGS: 119 16:16:28 -132.824991 0.610614 BFGS: 120 16:16:29 -132.871372 0.617084 BFGS: 121 16:16:29 -132.917956 0.624302 BFGS: 122 16:16:29 -132.964883 0.632459 BFGS: 123 16:16:29 -133.012287 0.641410 BFGS: 124 16:16:29 -133.060317 0.651224 BFGS: 125 16:16:29 -133.109119 0.661790 BFGS: 126 16:16:29 -133.158851 0.673133 BFGS: 127 16:16:29 -133.209667 0.685155 BFGS: 128 16:16:29 -133.261734 0.697853 BFGS: 129 16:16:29 -133.315213 0.711133 BFGS: 130 16:16:29 -133.370278 0.724965 BFGS: 131 16:16:30 -133.427095 0.739252 BFGS: 132 16:16:30 -133.485839 0.753939 BFGS: 133 16:16:30 -133.546678 0.768922 BFGS: 134 16:16:30 -133.609783 0.784123 BFGS: 135 16:16:30 -133.675313 0.799426 BFGS: 136 16:16:30 -133.743428 0.814731 BFGS: 137 16:16:30 -133.814269 0.829912 BFGS: 138 16:16:30 -133.887971 0.844855 BFGS: 139 16:16:30 -133.964650 0.859429 BFGS: 140 16:16:31 -134.044406 0.873517 BFGS: 141 16:16:31 -134.127321 0.886996 BFGS: 142 16:16:31 -134.213459 0.899763 BFGS: 143 16:16:31 -134.302869 0.911721 BFGS: 144 16:16:31 -134.395586 0.922797 BFGS: 145 16:16:31 -134.491638 0.932936 BFGS: 146 16:16:31 -134.591052 0.942115 BFGS: 147 16:16:31 -134.693864 0.950333 BFGS: 148 16:16:31 -134.800125 0.957626 BFGS: 149 16:16:31 -134.909912 0.964053 BFGS: 150 16:16:32 -135.023345 0.969707 BFGS: 151 16:16:32 -135.140593 0.974707 BFGS: 152 16:16:32 -135.261890 0.979197 BFGS: 153 16:16:32 -135.387547 0.983338 BFGS: 154 16:16:32 -135.517965 0.987306 BFGS: 155 16:16:32 -135.653642 0.991283 BFGS: 156 16:16:32 -135.795185 0.995443 BFGS: 157 16:16:32 -135.943301 0.999937 BFGS: 158 16:16:32 -136.098794 1.004870 BFGS: 159 16:16:33 -136.260281 1.010200 BFGS: 160 16:16:33 -136.425607 1.015753 BFGS: 161 16:16:33 -136.594438 1.021294 BFGS: 162 16:16:33 -136.766213 1.026427 BFGS: 163 16:16:33 -136.940125 1.030595 BFGS: 164 16:16:33 -137.115194 1.033015 BFGS: 165 16:16:33 -137.290165 1.034298 BFGS: 166 16:16:33 -137.463454 1.032761 BFGS: 167 16:16:33 -137.635356 1.033994 BFGS: 168 16:16:34 -137.805629 1.039637 BFGS: 169 16:16:34 -137.977018 1.059230 BFGS: 170 16:16:34 -138.153901 1.100931 BFGS: 171 16:16:34 -138.346979 1.172458 BFGS: 172 16:16:34 -138.569923 1.283191 BFGS: 173 16:16:34 -138.833676 1.423975 BFGS: 174 16:16:34 -139.142423 1.585415 BFGS: 175 16:16:34 -139.499507 1.802562 BFGS: 176 16:16:34 -139.899013 2.033511 BFGS: 177 16:16:34 -140.319570 2.225248 BFGS: 178 16:16:34 -140.733741 2.358586 BFGS: 179 16:16:34 -141.121659 2.428330 BFGS: 180 16:16:35 -141.509786 2.484421 BFGS: 181 16:16:35 -141.855354 2.486317 BFGS: 182 16:16:35 -142.225918 2.512923 BFGS: 183 16:16:35 -142.529858 2.470180 BFGS: 184 16:16:35 -142.866660 2.464006 BFGS: 185 16:16:35 -143.151942 2.407402 BFGS: 186 16:16:35 -143.444915 2.362228 BFGS: 187 16:16:35 -143.711865 2.293174 BFGS: 188 16:16:35 -143.974487 2.223147 BFGS: 189 16:16:36 -144.220397 2.138670 BFGS: 190 16:16:36 -144.458513 2.049207 BFGS: 191 16:16:36 -144.683515 1.948638 BFGS: 192 16:16:36 -144.899854 1.841544 BFGS: 193 16:16:36 -145.104847 1.724629 BFGS: 194 16:16:36 -145.301112 1.600384 BFGS: 195 16:16:36 -145.487119 1.466769 BFGS: 196 16:16:36 -145.664622 1.325246 BFGS: 197 16:16:36 -145.832646 1.174404 BFGS: 198 16:16:37 -145.992471 1.015131 BFGS: 199 16:16:37 -146.143376 0.846447 BFGS: 200 16:16:37 -146.286390 0.669286 BFGS: 201 16:16:37 -146.421042 0.484221 BFGS: 202 16:16:37 -146.548372 0.389466 BFGS: 203 16:16:37 -146.667640 0.350486 BFGS: 204 16:16:37 -146.779323 0.324300 BFGS: 205 16:16:37 -146.884438 0.314574 BFGS: 206 16:16:38 -146.994002 0.340997 BFGS: 207 16:16:38 -147.136375 0.449312 BFGS: 208 16:16:38 -147.301626 0.556530 BFGS: 209 16:16:38 -147.482309 0.660585 BFGS: 210 16:16:38 -147.667503 0.769067 BFGS: 211 16:16:38 -147.834026 0.946509 BFGS: 212 16:16:38 -147.976117 1.010673 BFGS: 213 16:16:38 -148.099992 1.034655 BFGS: 214 16:16:38 -148.228086 1.074215 BFGS: 215 16:16:38 -148.381377 1.234981 BFGS: 216 16:16:38 -148.491793 1.240488 BFGS: 217 16:16:39 -148.599858 1.252529 BFGS: 218 16:16:39 -148.705541 1.262323 BFGS: 219 16:16:39 -148.808651 1.269092 BFGS: 220 16:16:39 -148.909804 1.274512 BFGS: 221 16:16:39 -149.009104 1.278078 BFGS: 222 16:16:39 -149.106902 1.280989 BFGS: 223 16:16:39 -149.203294 1.282802 BFGS: 224 16:16:40 -149.298538 1.284494 BFGS: 225 16:16:40 -149.392727 1.285678 BFGS: 226 16:16:40 -149.486073 1.287187 BFGS: 227 16:16:40 -149.578677 1.288699 BFGS: 228 16:16:40 -149.670728 1.290942 BFGS: 229 16:16:40 -149.762345 1.293664 BFGS: 230 16:16:40 -149.853705 1.297506 BFGS: 231 16:16:40 -149.944951 1.302301 BFGS: 232 16:16:41 -150.036253 1.308617 BFGS: 233 16:16:41 -150.127897 1.316452 BFGS: 234 16:16:41 -150.220053 1.326157 BFGS: 235 16:16:41 -150.312898 1.337699 BFGS: 236 16:16:41 -150.406616 1.351345 BFGS: 237 16:16:41 -150.501386 1.366965 BFGS: 238 16:16:41 -150.597355 1.384611 BFGS: 239 16:16:41 -150.694641 1.403915 BFGS: 240 16:16:41 -150.793289 1.424561 BFGS: 241 16:16:42 -150.893268 1.445796 BFGS: 242 16:16:42 -150.994428 1.466848 BFGS: 243 16:16:42 -151.096515 1.486595 BFGS: 244 16:16:42 -151.199152 1.504005 BFGS: 245 16:16:42 -151.301898 1.517971 BFGS: 246 16:16:42 -151.404283 1.527755 BFGS: 247 16:16:42 -151.505882 1.532837 BFGS: 248 16:16:42 -151.606332 1.533169 BFGS: 249 16:16:42 -151.705749 1.529681 BFGS: 250 16:16:42 -151.803973 1.522555 BFGS: 251 16:16:43 -151.900869 1.512304 BFGS: 252 16:16:43 -151.996353 1.499206 BFGS: 253 16:16:43 -152.090359 1.483786 BFGS: 254 16:16:43 -152.182832 1.466247 BFGS: 255 16:16:43 -152.273734 1.447038 BFGS: 256 16:16:43 -152.363018 1.426252 BFGS: 257 16:16:44 -152.450663 1.404280 BFGS: 258 16:16:44 -152.536619 1.381103 BFGS: 259 16:16:44 -152.620881 1.357091 BFGS: 260 16:16:44 -152.703395 1.332111 BFGS: 261 16:16:44 -152.784169 1.306559 BFGS: 262 16:16:44 -152.863139 1.280166 BFGS: 263 16:16:44 -152.940335 1.253408 BFGS: 264 16:16:44 -153.015672 1.225841 BFGS: 265 16:16:44 -153.089208 1.198099 BFGS: 266 16:16:45 -153.160829 1.169488 BFGS: 267 16:16:45 -153.230634 1.140914 BFGS: 268 16:16:45 -153.298461 1.111307 BFGS: 269 16:16:45 -153.364471 1.082028 BFGS: 270 16:16:45 -153.428429 1.051423 BFGS: 271 16:16:45 -153.490592 1.021575 BFGS: 272 16:16:45 -153.550614 0.989938 BFGS: 273 16:16:45 -153.608886 0.959661 BFGS: 274 16:16:45 -153.664914 0.926987 BFGS: 275 16:16:45 -153.719248 0.896336 BFGS: 276 16:16:45 -153.771259 0.862787 BFGS: 277 16:16:45 -153.821588 0.831594 BFGS: 278 16:16:45 -153.869585 0.797540 BFGS: 279 16:16:45 -153.915841 0.765545 BFGS: 280 16:16:45 -153.959823 0.731273 BFGS: 281 16:16:46 -154.001971 0.698435 BFGS: 282 16:16:46 -154.041917 0.664002 BFGS: 283 16:16:46 -154.079951 0.630459 BFGS: 284 16:16:46 -154.115840 0.595837 BFGS: 285 16:16:46 -154.149767 0.561753 BFGS: 286 16:16:46 -154.181588 0.526934 BFGS: 287 16:16:46 -154.211420 0.492453 BFGS: 288 16:16:46 -154.239176 0.457467 BFGS: 289 16:16:46 -154.264937 0.422721 BFGS: 290 16:16:46 -154.288650 0.387636 BFGS: 291 16:16:46 -154.310375 0.352760 BFGS: 292 16:16:46 -154.330085 0.317679 BFGS: 293 16:16:46 -154.347829 0.282828 BFGS: 294 16:16:46 -154.363601 0.247899 BFGS: 295 16:16:46 -154.377447 0.213271 BFGS: 296 16:16:46 -154.389380 0.178708 BFGS: 297 16:16:46 -154.399452 0.144585 BFGS: 298 16:16:46 -154.407697 0.110723 BFGS: 299 16:16:46 -154.414185 0.077569 BFGS: 300 16:16:46 -154.418985 0.045569 BFGS: 301 16:16:47 -154.422214 0.038304 BFGS: 302 16:16:47 -154.424039 0.031447 BFGS: 303 16:16:47 -154.424761 0.034742 BFGS: 304 16:16:47 -154.425215 0.040637 BFGS: 305 16:16:47 -154.426551 0.040479 BFGS: 306 16:16:47 -154.428806 0.032088 BFGS: 307 16:16:47 -154.432648 0.049611 BFGS: 308 16:16:47 -154.434728 0.144164 BFGS: 309 16:16:47 -154.442895 0.209593 BFGS: 310 16:16:47 -154.476647 0.238099 BFGS: 311 16:16:47 -154.549598 0.263712 BFGS: 312 16:16:48 -154.669297 0.325247 BFGS: 313 16:16:48 -154.824540 0.406867 BFGS: 314 16:16:48 -154.995868 0.528240 BFGS: 315 16:16:48 -155.143060 0.618345 BFGS: 316 16:16:48 -155.271093 0.691103 BFGS: 317 16:16:48 -155.379738 0.745863 BFGS: 318 16:16:48 -155.471912 0.784755 BFGS: 319 16:16:48 -155.551096 0.810719 BFGS: 320 16:16:48 -155.620274 0.826370 BFGS: 321 16:16:48 -155.681796 0.833962 BFGS: 322 16:16:48 -155.737411 0.835117 BFGS: 323 16:16:48 -155.788439 0.831203 BFGS: 324 16:16:48 -155.835830 0.823096 BFGS: 325 16:16:48 -155.880314 0.811644 BFGS: 326 16:16:48 -155.922397 0.797272 BFGS: 327 16:16:48 -155.962486 0.780592 BFGS: 328 16:16:48 -156.000837 0.761727 BFGS: 329 16:16:48 -156.037686 0.741237 BFGS: 330 16:16:48 -156.073137 0.718976 BFGS: 331 16:16:48 -156.107340 0.695613 BFGS: 332 16:16:48 -156.140291 0.670657 BFGS: 333 16:16:48 -156.172113 0.645102 BFGS: 334 16:16:48 -156.202707 0.617887 BFGS: 335 16:16:48 -156.232216 0.590705 BFGS: 336 16:16:49 -156.260431 0.561448 BFGS: 337 16:16:49 -156.287579 0.533205 BFGS: 338 16:16:49 -156.313288 0.501893 BFGS: 339 16:16:49 -156.337954 0.473239 BFGS: 340 16:16:49 -156.360971 0.439709 BFGS: 341 16:16:49 -156.382971 0.411125 BFGS: 342 16:16:49 -156.403127 0.375715 BFGS: 343 16:16:49 -156.422194 0.346560 BFGS: 344 16:16:49 -156.439373 0.310662 BFGS: 345 16:16:49 -156.455237 0.279763 BFGS: 346 16:16:49 -156.469262 0.244148 BFGS: 347 16:16:49 -156.481734 0.211492 BFGS: 348 16:16:49 -156.492372 0.175920 BFGS: 349 16:16:49 -156.501274 0.141935 BFGS: 350 16:16:49 -156.508287 0.105986 BFGS: 351 16:16:49 -156.513415 0.070897 BFGS: 352 16:16:49 -156.516548 0.038440 BFGS: 353 16:16:49 -156.517604 0.011876 BFGS: 354 16:16:49 -156.517634 0.009462 BFGS: 355 16:16:49 -156.517698 0.001967 BFGS: 356 16:16:49 -156.517700 0.000560 BFGS: 357 16:16:49 -156.517700 0.000163 BFGS: 358 16:16:49 -156.517700 0.000044 BFGS: 359 16:16:49 -156.517700 0.000005 BFGS: 360 16:16:49 -156.517700 0.000004 BFGS: 361 16:16:50 -156.517700 0.000001 BFGS: 362 16:16:50 -156.517700 0.000000 BFGS: 363 16:16:50 -156.517700 0.000000 Minimization converged after 363 steps. Maximum force component: 4.707083371604577e-09 eV/Angstrom Maximum stress component: 2.0629769306811686e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.32282743e-31 2.64565486e-31 3.50188859e-01] [6.66666667e-01 3.33333333e-01 6.83522192e-01] [3.33333333e-01 6.66666667e-01 1.68555254e-02] [1.00000000e+00 1.00000000e+00 6.49811141e-01] [6.66666667e-01 3.33333333e-01 9.83144475e-01] [3.33333333e-01 6.66666667e-01 3.16477808e-01] [5.99874094e-01 6.99748188e-01 5.49937047e-01] [3.00251812e-01 9.00125906e-01 5.49937047e-01] [9.98740942e-02 4.00125906e-01 5.49937047e-01] [2.66540761e-01 3.30815217e-02 8.83270380e-01] [9.66918478e-01 2.33459239e-01 8.83270380e-01] [7.66540761e-01 7.33459239e-01 8.83270380e-01] [9.33207428e-01 3.66414855e-01 2.16603714e-01] [6.33585145e-01 5.66792573e-01 2.16603714e-01] [4.33207427e-01 6.67925725e-02 2.16603714e-01] [4.00125906e-01 3.00251812e-01 4.50062953e-01] [6.99748188e-01 9.98740942e-02 4.50062953e-01] [9.00125906e-01 5.99874094e-01 4.50062953e-01] [6.67925725e-02 6.33585145e-01 7.83396286e-01] [3.66414855e-01 4.33207427e-01 7.83396286e-01] [5.66792573e-01 9.33207428e-01 7.83396286e-01] [7.33459239e-01 9.66918478e-01 1.16729620e-01] [3.30815217e-02 7.66540761e-01 1.16729620e-01] [2.33459239e-01 2.66540761e-01 1.16729620e-01]] cellpar = Cell([[6.885993535206544, 1.902451111290925e-12, 1.6753883444659598e-15], [-3.4429967676049253, 5.96344533178342, 4.809222798955786e-15], [1.229297920125428e-15, 7.952986846142938e-15, 8.433585267372665]]) forces = [[-4.50353218e-25 -2.91358367e-24 -3.08964966e-09] [-4.50354123e-25 -2.91358001e-24 -3.08964966e-09] [-4.50352916e-25 -2.91358419e-24 -3.08964966e-09] [ 4.50350502e-25 2.91358419e-24 3.08964966e-09] [ 4.50352916e-25 2.91358419e-24 3.08964966e-09] [ 4.50351914e-25 2.91358384e-24 3.08964966e-09] [-2.40546219e-09 -4.04647746e-09 9.01989462e-10] [ 4.70708337e-09 -5.99526321e-11 9.01989462e-10] [-2.30162118e-09 4.10643009e-09 9.01989462e-10] [-2.40546219e-09 -4.04647746e-09 9.01989462e-10] [ 4.70708337e-09 -5.99526321e-11 9.01989462e-10] [-2.30162118e-09 4.10643009e-09 9.01989462e-10] [-2.40546219e-09 -4.04647746e-09 9.01989462e-10] [ 4.70708337e-09 -5.99526321e-11 9.01989462e-10] [-2.30162118e-09 4.10643009e-09 9.01989462e-10] [ 2.40546219e-09 4.04647746e-09 -9.01989462e-10] [-4.70708337e-09 5.99526321e-11 -9.01989462e-10] [ 2.30162118e-09 -4.10643009e-09 -9.01989462e-10] [ 2.40546219e-09 4.04647746e-09 -9.01989462e-10] [-4.70708337e-09 5.99526321e-11 -9.01989462e-10] [ 2.30162118e-09 -4.10643009e-09 -9.01989462e-10] [ 2.40546219e-09 4.04647746e-09 -9.01989462e-10] [-4.70708337e-09 5.99526321e-11 -9.01989462e-10] [ 2.30162118e-09 -4.10643009e-09 -9.01989462e-10]] stress = [-4.39611750e-11 -4.39611750e-11 2.06297693e-10 4.73280850e-25 1.73473872e-25 -1.86964366e-26] energy per atom = -6.521570824712211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.