element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:36:40 -18.885264 10.186022 BFGS: 1 16:36:40 -23.741557 5.389167 BFGS: 2 16:36:40 -25.430269 3.761673 BFGS: 3 16:36:40 -26.743270 3.187504 BFGS: 4 16:36:40 -27.584067 2.427119 BFGS: 5 16:36:40 -27.934684 2.403530 BFGS: 6 16:36:40 -28.165590 2.509951 BFGS: 7 16:36:40 -28.386620 2.543942 BFGS: 8 16:36:40 -28.609201 2.548356 BFGS: 9 16:36:41 -28.834022 2.537147 BFGS: 10 16:36:41 -29.060390 2.516397 BFGS: 11 16:36:41 -29.287470 2.489500 BFGS: 12 16:36:41 -29.514580 2.457876 BFGS: 13 16:36:41 -29.740996 2.422997 BFGS: 14 16:36:41 -29.966119 2.385810 BFGS: 15 16:36:41 -30.189445 2.346996 BFGS: 16 16:36:41 -30.410548 2.307074 BFGS: 17 16:36:41 -30.629075 2.266449 BFGS: 18 16:36:41 -30.844739 2.225440 BFGS: 19 16:36:41 -31.057307 2.184303 BFGS: 20 16:36:41 -31.266598 2.143228 BFGS: 21 16:36:41 -31.472421 2.101834 BFGS: 22 16:36:41 -31.674520 2.059752 BFGS: 23 16:36:41 -31.873049 2.021164 BFGS: 24 16:36:41 -32.068176 1.982856 BFGS: 25 16:36:41 -32.259618 1.944377 BFGS: 26 16:36:41 -32.447449 1.906364 BFGS: 27 16:36:41 -32.631640 1.869005 BFGS: 28 16:36:42 -32.812195 1.832382 BFGS: 29 16:36:42 -32.989136 1.796536 BFGS: 30 16:36:42 -33.162499 1.761498 BFGS: 31 16:36:42 -33.332323 1.727290 BFGS: 32 16:36:42 -33.498656 1.693927 BFGS: 33 16:36:42 -33.661550 1.661424 BFGS: 34 16:36:42 -33.821064 1.629795 BFGS: 35 16:36:42 -33.977256 1.599049 BFGS: 36 16:36:42 -34.130189 1.569198 BFGS: 37 16:36:42 -34.279929 1.540254 BFGS: 38 16:36:42 -34.426380 1.512259 BFGS: 39 16:36:42 -34.569350 1.485276 BFGS: 40 16:36:42 -34.708937 1.459315 BFGS: 41 16:36:42 -34.845237 1.434385 BFGS: 42 16:36:42 -34.978347 1.410502 BFGS: 43 16:36:42 -35.108368 1.387680 BFGS: 44 16:36:42 -35.235403 1.365939 BFGS: 45 16:36:42 -35.359563 1.345297 BFGS: 46 16:36:42 -35.480969 1.325769 BFGS: 47 16:36:42 -35.599765 1.307361 BFGS: 48 16:36:42 -35.716132 1.290046 BFGS: 49 16:36:43 -35.830320 1.273736 BFGS: 50 16:36:43 -35.942711 1.257946 BFGS: 51 16:36:43 -36.054190 1.239855 BFGS: 52 16:36:43 -36.167923 1.203368 BFGS: 53 16:36:43 -36.280036 1.163196 BFGS: 54 16:36:43 -36.390244 1.112971 BFGS: 55 16:36:43 -36.496135 1.038216 BFGS: 56 16:36:43 -36.597095 0.971252 BFGS: 57 16:36:43 -36.697172 0.930931 BFGS: 58 16:36:43 -36.788138 0.877828 BFGS: 59 16:36:43 -36.865066 0.808418 BFGS: 60 16:36:44 -36.972112 0.837483 BFGS: 61 16:36:44 -37.062480 0.831056 BFGS: 62 16:36:44 -37.149257 0.824219 BFGS: 63 16:36:44 -37.231101 0.822805 BFGS: 64 16:36:44 -37.307708 0.832795 BFGS: 65 16:36:44 -37.380923 0.851807 BFGS: 66 16:36:44 -37.456115 0.862767 BFGS: 67 16:36:44 -37.514013 0.839686 BFGS: 68 16:36:44 -37.580395 0.891021 BFGS: 69 16:36:44 -37.691854 1.535303 BFGS: 70 16:36:44 -37.973878 1.822555 BFGS: 71 16:36:44 -38.228659 1.119268 BFGS: 72 16:36:44 -38.368017 1.122555 BFGS: 73 16:36:44 -38.427079 0.955532 BFGS: 74 16:36:45 -38.476065 0.680668 BFGS: 75 16:36:45 -38.516915 0.767790 BFGS: 76 16:36:45 -38.553314 0.827793 BFGS: 77 16:36:45 -38.588490 1.075288 BFGS: 78 16:36:45 -38.624466 1.254098 BFGS: 79 16:36:45 -38.666740 1.442910 BFGS: 80 16:36:45 -38.706543 1.554417 BFGS: 81 16:36:45 -38.745678 1.625676 BFGS: 82 16:36:45 -38.784523 1.672195 BFGS: 83 16:36:45 -38.823045 1.703701 BFGS: 84 16:36:45 -38.861225 1.729347 BFGS: 85 16:36:45 -38.899731 1.744453 BFGS: 86 16:36:45 -38.942499 1.727584 BFGS: 87 16:36:45 -39.004533 1.608288 BFGS: 88 16:36:45 -39.088332 1.407281 BFGS: 89 16:36:45 -39.173307 1.244636 BFGS: 90 16:36:45 -39.265136 1.296624 BFGS: 91 16:36:46 -39.371224 0.852067 BFGS: 92 16:36:46 -39.424432 0.683950 BFGS: 93 16:36:46 -39.471091 0.605132 BFGS: 94 16:36:46 -39.512005 0.530643 BFGS: 95 16:36:46 -39.548000 0.451316 BFGS: 96 16:36:46 -39.579874 0.369423 BFGS: 97 16:36:46 -39.608369 0.334051 BFGS: 98 16:36:46 -39.634149 0.327370 BFGS: 99 16:36:46 -39.657807 0.382121 BFGS: 100 16:36:46 -39.680105 0.512193 BFGS: 101 16:36:46 -39.702276 0.633247 BFGS: 102 16:36:46 -39.724587 0.768629 BFGS: 103 16:36:46 -39.746433 0.936373 BFGS: 104 16:36:46 -39.764475 1.139899 BFGS: 105 16:36:46 -39.788735 1.303190 BFGS: 106 16:36:46 -39.826196 1.433039 BFGS: 107 16:36:46 -39.880520 1.483280 BFGS: 108 16:36:46 -39.913119 1.577565 BFGS: 109 16:36:46 -39.947395 1.277903 BFGS: 110 16:36:46 -40.002972 0.875674 BFGS: 111 16:36:46 -40.090013 1.249018 BFGS: 112 16:36:46 -40.242177 2.005060 BFGS: 113 16:36:46 -40.424930 1.928625 BFGS: 114 16:36:46 -40.584484 0.906610 BFGS: 115 16:36:46 -40.632007 0.372296 BFGS: 116 16:36:46 -40.639558 0.295957 BFGS: 117 16:36:46 -40.661063 0.252529 BFGS: 118 16:36:47 -40.664201 0.289540 BFGS: 119 16:36:47 -40.665389 0.315434 BFGS: 120 16:36:47 -40.672197 0.492242 BFGS: 121 16:36:47 -40.678931 0.735104 BFGS: 122 16:36:47 -40.687002 0.896070 BFGS: 123 16:36:47 -40.694596 1.049089 BFGS: 124 16:36:47 -40.702501 0.798244 BFGS: 125 16:36:47 -40.703513 0.654724 BFGS: 126 16:36:47 -40.711653 0.386545 BFGS: 127 16:36:47 -40.714022 0.352390 BFGS: 128 16:36:47 -40.696686 1.305035 BFGS: 129 16:36:47 -40.717132 0.300203 BFGS: 130 16:36:47 -40.718376 0.298917 BFGS: 131 16:36:47 -40.719349 0.583455 BFGS: 132 16:36:47 -40.724808 0.282967 BFGS: 133 16:36:47 -40.728880 0.279209 BFGS: 134 16:36:47 -40.736059 0.273164 BFGS: 135 16:36:47 -40.743093 0.267259 BFGS: 136 16:36:47 -40.749963 0.261580 BFGS: 137 16:36:47 -40.756652 0.255964 BFGS: 138 16:36:47 -40.763166 0.250454 BFGS: 139 16:36:47 -40.769506 0.245030 BFGS: 140 16:36:47 -40.775677 0.239699 BFGS: 141 16:36:47 -40.781682 0.234457 BFGS: 142 16:36:47 -40.787524 0.229305 BFGS: 143 16:36:47 -40.793208 0.224241 BFGS: 144 16:36:47 -40.798737 0.219264 BFGS: 145 16:36:47 -40.804114 0.214373 BFGS: 146 16:36:47 -40.809343 0.209566 BFGS: 147 16:36:47 -40.814427 0.204842 BFGS: 148 16:36:48 -40.819370 0.200198 BFGS: 149 16:36:48 -40.824173 0.195633 BFGS: 150 16:36:48 -40.828842 0.191146 BFGS: 151 16:36:48 -40.833377 0.186734 BFGS: 152 16:36:48 -40.837784 0.182395 BFGS: 153 16:36:48 -40.842063 0.178128 BFGS: 154 16:36:48 -40.846219 0.173930 BFGS: 155 16:36:48 -40.850254 0.169798 BFGS: 156 16:36:48 -40.854170 0.165730 BFGS: 157 16:36:48 -40.857971 0.161725 BFGS: 158 16:36:48 -40.861660 0.157798 BFGS: 159 16:36:48 -40.865239 0.153935 BFGS: 160 16:36:48 -40.868709 0.150127 BFGS: 161 16:36:48 -40.872073 0.146369 BFGS: 162 16:36:48 -40.875332 0.142655 BFGS: 163 16:36:48 -40.878486 0.138979 BFGS: 164 16:36:48 -40.881538 0.135336 BFGS: 165 16:36:48 -40.884489 0.131719 BFGS: 166 16:36:48 -40.887340 0.128122 BFGS: 167 16:36:48 -40.890096 0.124727 BFGS: 168 16:36:48 -40.892763 0.121533 BFGS: 169 16:36:48 -40.895341 0.118444 BFGS: 170 16:36:48 -40.897835 0.115422 BFGS: 171 16:36:48 -40.900244 0.112455 BFGS: 172 16:36:48 -40.902571 0.109538 BFGS: 173 16:36:48 -40.904818 0.106671 BFGS: 174 16:36:48 -40.906986 0.103854 BFGS: 175 16:36:48 -40.909078 0.101088 BFGS: 176 16:36:48 -40.911094 0.098373 BFGS: 177 16:36:48 -40.913037 0.095708 BFGS: 178 16:36:48 -40.914909 0.093094 BFGS: 179 16:36:48 -40.916710 0.090530 BFGS: 180 16:36:49 -40.918444 0.088015 BFGS: 181 16:36:49 -40.920112 0.085548 BFGS: 182 16:36:49 -40.921714 0.083129 BFGS: 183 16:36:49 -40.923254 0.080756 BFGS: 184 16:36:49 -40.924733 0.078428 BFGS: 185 16:36:49 -40.926151 0.076144 BFGS: 186 16:36:49 -40.927512 0.074376 BFGS: 187 16:36:49 -40.928816 0.072834 BFGS: 188 16:36:49 -40.930064 0.071299 BFGS: 189 16:36:49 -40.931259 0.069769 BFGS: 190 16:36:49 -40.932402 0.068244 BFGS: 191 16:36:49 -40.933493 0.066722 BFGS: 192 16:36:49 -40.934535 0.065204 BFGS: 193 16:36:49 -40.935529 0.063688 BFGS: 194 16:36:49 -40.936469 0.063188 BFGS: 195 16:36:49 -40.936963 0.080896 BFGS: 196 16:36:49 -40.937042 0.023841 BFGS: 197 16:36:49 -40.937056 0.010234 BFGS: 198 16:36:49 -40.937059 0.012727 BFGS: 199 16:36:49 -40.937061 0.014766 BFGS: 200 16:36:49 -40.937063 0.015455 BFGS: 201 16:36:49 -40.937067 0.015954 BFGS: 202 16:36:49 -40.937078 0.016378 BFGS: 203 16:36:49 -40.937106 0.020446 BFGS: 204 16:36:49 -40.937178 0.036886 BFGS: 205 16:36:49 -40.937369 0.063419 BFGS: 206 16:36:49 -40.937624 0.082623 BFGS: 207 16:36:49 -40.937908 0.095364 BFGS: 208 16:36:49 -40.938214 0.104615 BFGS: 209 16:36:49 -40.938534 0.121085 BFGS: 210 16:36:49 -40.938500 0.185710 BFGS: 211 16:36:49 -40.935291 0.419470 BFGS: 212 16:36:49 -40.939245 0.031327 BFGS: 213 16:36:49 -40.939381 0.010321 BFGS: 214 16:36:49 -40.939408 0.012848 BFGS: 215 16:36:49 -40.938964 0.256785 BFGS: 216 16:36:49 -40.939434 0.011451 BFGS: 217 16:36:50 -40.939454 0.010941 BFGS: 218 16:36:50 -40.934745 0.735192 BFGS: 219 16:36:50 -40.939476 0.009249 BFGS: 220 16:36:50 -40.939495 0.009413 BFGS: 221 16:36:50 -40.935800 0.664582 BFGS: 222 16:36:50 -40.939522 0.008803 BFGS: 223 16:36:50 -40.939547 0.008984 BFGS: 224 16:36:50 -40.936689 0.601403 BFGS: 225 16:36:50 -40.939580 0.008901 BFGS: 226 16:36:50 -40.939608 0.013130 BFGS: 227 16:36:50 -40.939576 0.120178 BFGS: 228 16:36:50 -40.939625 0.048356 BFGS: 229 16:36:50 -40.939632 0.042000 BFGS: 230 16:36:50 -40.939757 0.010855 BFGS: 231 16:36:50 -40.940115 0.013410 BFGS: 232 16:36:50 -40.940466 0.014669 BFGS: 233 16:36:50 -40.940814 0.018209 BFGS: 234 16:36:50 -40.941161 0.022969 BFGS: 235 16:36:50 -40.941509 0.026982 BFGS: 236 16:36:50 -40.941857 0.030368 BFGS: 237 16:36:50 -40.942207 0.033235 BFGS: 238 16:36:50 -40.942557 0.035674 BFGS: 239 16:36:50 -40.942909 0.037757 BFGS: 240 16:36:50 -40.943262 0.039541 BFGS: 241 16:36:51 -40.943616 0.041073 BFGS: 242 16:36:51 -40.943971 0.042393 BFGS: 243 16:36:51 -40.944326 0.043534 BFGS: 244 16:36:51 -40.944682 0.044539 BFGS: 245 16:36:51 -40.945038 0.045373 BFGS: 246 16:36:51 -40.945395 0.046045 BFGS: 247 16:36:51 -40.945753 0.046572 BFGS: 248 16:36:51 -40.946112 0.046972 BFGS: 249 16:36:51 -40.946471 0.047263 BFGS: 250 16:36:51 -40.946831 0.047460 BFGS: 251 16:36:51 -40.947192 0.047576 BFGS: 252 16:36:51 -40.947553 0.047624 BFGS: 253 16:36:51 -40.947915 0.047613 BFGS: 254 16:36:51 -40.948277 0.047553 BFGS: 255 16:36:51 -40.948640 0.047453 BFGS: 256 16:36:51 -40.949003 0.047320 BFGS: 257 16:36:51 -40.949366 0.047160 BFGS: 258 16:36:51 -40.949730 0.046979 BFGS: 259 16:36:51 -40.950094 0.046783 BFGS: 260 16:36:51 -40.950459 0.046574 BFGS: 261 16:36:51 -40.950824 0.046355 BFGS: 262 16:36:51 -40.951189 0.046128 BFGS: 263 16:36:51 -40.951554 0.045893 BFGS: 264 16:36:51 -40.951919 0.045653 BFGS: 265 16:36:51 -40.952285 0.045407 BFGS: 266 16:36:51 -40.952650 0.045156 BFGS: 267 16:36:51 -40.953016 0.044901 BFGS: 268 16:36:51 -40.953382 0.044641 BFGS: 269 16:36:51 -40.953747 0.044377 BFGS: 270 16:36:51 -40.954113 0.044110 BFGS: 271 16:36:51 -40.954478 0.043839 BFGS: 272 16:36:51 -40.954844 0.043565 BFGS: 273 16:36:51 -40.955209 0.043287 BFGS: 274 16:36:51 -40.955574 0.043006 BFGS: 275 16:36:51 -40.955939 0.042722 BFGS: 276 16:36:51 -40.956303 0.042435 BFGS: 277 16:36:51 -40.956667 0.042145 BFGS: 278 16:36:51 -40.957031 0.041853 BFGS: 279 16:36:52 -40.957395 0.041558 BFGS: 280 16:36:52 -40.957757 0.041261 BFGS: 281 16:36:52 -40.958120 0.040962 BFGS: 282 16:36:52 -40.958481 0.040662 BFGS: 283 16:36:52 -40.958838 0.040365 BFGS: 284 16:36:52 -40.959193 0.040109 BFGS: 285 16:36:52 -40.959529 0.039863 BFGS: 286 16:36:52 -40.959866 0.039622 BFGS: 287 16:36:52 -40.960202 0.039404 BFGS: 288 16:36:52 -40.960535 0.039213 BFGS: 289 16:36:52 -40.960862 0.039048 BFGS: 290 16:36:52 -40.961185 0.038906 BFGS: 291 16:36:52 -40.961502 0.038785 BFGS: 292 16:36:52 -40.961813 0.038678 BFGS: 293 16:36:52 -40.962121 0.038584 BFGS: 294 16:36:52 -40.958913 0.688392 BFGS: 295 16:36:52 -40.963481 0.045552 BFGS: 296 16:36:52 -40.963597 0.138656 BFGS: 297 16:36:52 -40.963887 0.042169 BFGS: 298 16:36:52 -40.964004 0.036292 BFGS: 299 16:36:52 -40.964071 0.017194 BFGS: 300 16:36:52 -40.964087 0.007110 BFGS: 301 16:36:52 -40.964092 0.006798 BFGS: 302 16:36:52 -40.964096 0.007216 BFGS: 303 16:36:52 -40.964103 0.009158 BFGS: 304 16:36:53 -40.964115 0.011623 BFGS: 305 16:36:53 -40.964118 0.052012 BFGS: 306 16:36:53 -40.964125 0.008875 BFGS: 307 16:36:53 -40.964131 0.007091 BFGS: 308 16:36:53 -40.964147 0.048149 BFGS: 309 16:36:53 -40.964140 0.006838 BFGS: 310 16:36:53 -40.964145 0.006865 BFGS: 311 16:36:53 -40.963905 0.196510 BFGS: 312 16:36:53 -40.964146 0.006903 BFGS: 313 16:36:53 -40.964147 0.006870 BFGS: 314 16:36:53 -40.963729 0.254630 BFGS: 315 16:36:53 -40.964148 0.006892 BFGS: 316 16:36:53 -40.964149 0.006859 BFGS: 317 16:36:53 -40.959185 0.805706 BFGS: 318 16:36:53 -40.964149 0.006909 BFGS: 319 16:36:53 -40.964150 0.006863 BFGS: 320 16:36:53 -40.964102 0.097567 BFGS: 321 16:36:53 -40.964152 0.006823 BFGS: 322 16:36:53 -40.964153 0.006794 BFGS: 323 16:36:53 -40.952314 1.165093 BFGS: 324 16:36:53 -40.964154 0.006844 BFGS: 325 16:36:53 -40.964155 0.006839 BFGS: 326 16:36:53 -40.923554 1.791151 BFGS: 327 16:36:54 -40.964156 0.006877 BFGS: 328 16:36:54 -40.964157 0.006866 BFGS: 329 16:36:54 -40.911930 1.906019 BFGS: 330 16:36:54 -40.964158 0.006881 BFGS: 331 16:36:54 -40.964159 0.006867 BFGS: 332 16:36:54 -40.903869 1.961597 BFGS: 333 16:36:54 -40.964160 0.006870 BFGS: 334 16:36:54 -40.964161 0.006855 BFGS: 335 16:36:54 -40.902223 1.970933 BFGS: 336 16:36:54 -40.964162 0.006855 BFGS: 337 16:36:54 -40.964164 0.006843 BFGS: 338 16:36:54 -40.901583 1.974120 BFGS: 339 16:36:54 -40.964165 0.006843 BFGS: 340 16:36:54 -40.964166 0.006835 BFGS: 341 16:36:54 -40.900936 1.976966 BFGS: 342 16:36:54 -40.964167 0.006836 BFGS: 343 16:36:54 -40.964168 0.006832 BFGS: 344 16:36:54 -40.900273 1.979639 BFGS: 345 16:36:54 -40.964169 0.001545 BFGS: 346 16:36:54 -40.964169 0.001577 BFGS: 347 16:36:54 -40.964169 0.000076 BFGS: 348 16:36:54 -40.964169 0.000069 BFGS: 349 16:36:55 -40.964169 0.000028 BFGS: 350 16:36:55 -40.964169 0.000014 BFGS: 351 16:36:55 -40.964169 0.000008 BFGS: 352 16:36:55 -40.964169 0.000006 BFGS: 353 16:36:55 -40.964169 0.000004 BFGS: 354 16:36:55 -40.964169 0.000003 BFGS: 355 16:36:55 -40.964169 0.000002 BFGS: 356 16:36:55 -40.964169 0.000002 BFGS: 357 16:36:55 -40.964169 0.000001 BFGS: 358 16:36:55 -40.964169 0.000001 BFGS: 359 16:36:55 -40.964169 0.000001 BFGS: 360 16:36:55 -40.964169 0.000001 BFGS: 361 16:36:55 -40.964169 0.000001 BFGS: 362 16:36:55 -40.964169 0.000000 BFGS: 363 16:36:55 -40.964169 0.000000 BFGS: 364 16:36:55 -40.964169 0.000000 BFGS: 365 16:36:55 -40.964169 0.000000 BFGS: 366 16:36:55 -40.964169 0.000000 BFGS: 367 16:36:55 -40.964169 0.000000 BFGS: 368 16:36:55 -40.964169 0.000000 BFGS: 369 16:36:55 -40.964169 0.000000 BFGS: 370 16:36:56 -40.964169 0.000000 BFGS: 371 16:36:56 -40.964169 0.000000 BFGS: 372 16:36:56 -40.964169 0.000000 BFGS: 373 16:36:56 -40.964169 0.000000 BFGS: 374 16:36:56 -40.964169 0.000000 BFGS: 375 16:36:56 -40.964169 0.000000 BFGS: 376 16:36:56 -40.964169 0.000000 BFGS: 377 16:36:56 -40.964169 0.000000 BFGS: 378 16:36:56 -40.964169 0.000000 Minimization converged after 378 steps. Maximum force component: 5.654443716467925e-09 eV/Angstrom Maximum stress component: 7.991342934660223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.21228035e-34 7.09970124e-01 2.50000000e-01] [8.54236449e-35 2.90029876e-01 7.50000000e-01] [5.00000000e-01 2.09970124e-01 2.50000000e-01] [5.00000000e-01 7.90029876e-01 7.50000000e-01] [4.15771167e-01 2.09970124e-01 2.50000000e-01] [5.84228833e-01 7.90029876e-01 7.50000000e-01] [5.84228833e-01 2.09970124e-01 2.50000000e-01] [4.15771167e-01 7.90029876e-01 7.50000000e-01] [9.15771167e-01 7.09970124e-01 2.50000000e-01] [8.42288331e-02 2.90029876e-01 7.50000000e-01] [8.42288331e-02 7.09970124e-01 2.50000000e-01] [9.15771167e-01 2.90029876e-01 7.50000000e-01]] cellpar = Cell([[14.076672328266758, -1.0578117788435735e-35, 0.0], [-9.351350338749578e-36, 5.499973233472624, 0.0], [0.0, 0.0, 10.155513301338518]]) forces = [[ 5.15113277e-45 -3.02962581e-09 0.00000000e+00] [-5.15113277e-45 3.02962581e-09 0.00000000e+00] [ 5.15113277e-45 -3.02962581e-09 0.00000000e+00] [-5.15113277e-45 3.02962581e-09 0.00000000e+00] [-5.65444372e-09 1.51481290e-09 0.00000000e+00] [ 5.65444372e-09 -1.51481290e-09 -1.56470457e-32] [ 5.65444372e-09 1.51481290e-09 3.12940915e-32] [-5.65444372e-09 -1.51481290e-09 0.00000000e+00] [-5.65444372e-09 1.51481290e-09 3.05606362e-35] [ 5.65444372e-09 -1.51481290e-09 -1.56776064e-32] [ 5.65444372e-09 1.51481290e-09 3.13552127e-32] [-5.65444372e-09 -1.51481290e-09 -6.11212724e-35]] stress = [-3.89051918e-11 7.99134293e-11 -5.01658276e-34 0.00000000e+00 0.00000000e+00 -7.96030827e-35] energy per atom = -3.4136807609589455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0