element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 14:50:47 -643.896825 1.136154 BFGS: 1 14:50:48 -644.297845 0.655277 BFGS: 2 14:50:48 -644.533917 0.401912 BFGS: 3 14:50:48 -644.568551 0.365270 BFGS: 4 14:50:48 -644.602290 0.348057 BFGS: 5 14:50:48 -644.628701 0.336891 BFGS: 6 14:50:48 -644.674731 0.318263 BFGS: 7 14:50:49 -644.723630 0.338725 BFGS: 8 14:50:49 -644.773484 0.399792 BFGS: 9 14:50:49 -644.824584 0.424498 BFGS: 10 14:50:50 -644.875690 0.420975 BFGS: 11 14:50:50 -644.925835 0.394531 BFGS: 12 14:50:50 -644.974380 0.349644 BFGS: 13 14:50:50 -645.020933 0.334701 BFGS: 14 14:50:50 -645.065281 0.343603 BFGS: 15 14:50:50 -645.107265 0.350326 BFGS: 16 14:50:50 -645.146718 0.354114 BFGS: 17 14:50:50 -645.183751 0.354161 BFGS: 18 14:50:51 -645.218679 0.349804 BFGS: 19 14:50:51 -645.251801 0.340743 BFGS: 20 14:50:51 -645.283456 0.327321 BFGS: 21 14:50:51 -645.313752 0.310317 BFGS: 22 14:50:51 -645.342863 0.290160 BFGS: 23 14:50:51 -645.370950 0.291147 BFGS: 24 14:50:51 -645.398008 0.307539 BFGS: 25 14:50:51 -645.423919 0.311938 BFGS: 26 14:50:52 -645.448595 0.304922 BFGS: 27 14:50:52 -645.471869 0.287375 BFGS: 28 14:50:52 -645.493443 0.259918 BFGS: 29 14:50:52 -645.513134 0.222882 BFGS: 30 14:50:52 -645.530700 0.176270 BFGS: 31 14:50:52 -645.545708 0.126175 BFGS: 32 14:50:52 -645.557671 0.112593 BFGS: 33 14:50:53 -645.565360 0.079050 BFGS: 34 14:50:53 -645.568976 0.068802 BFGS: 35 14:50:53 -645.572920 0.046139 BFGS: 36 14:50:53 -645.574534 0.040413 BFGS: 37 14:50:53 -645.576439 0.052185 BFGS: 38 14:50:53 -645.579200 0.075388 BFGS: 39 14:50:53 -645.583612 0.125641 BFGS: 40 14:50:53 -645.589096 0.157659 BFGS: 41 14:50:53 -645.595195 0.153160 BFGS: 42 14:50:53 -645.601044 0.110173 BFGS: 43 14:50:53 -645.605567 0.089792 BFGS: 44 14:50:53 -645.608548 0.089913 BFGS: 45 14:50:54 -645.610999 0.101219 BFGS: 46 14:50:54 -645.613913 0.110058 BFGS: 47 14:50:54 -645.618604 0.116984 BFGS: 48 14:50:54 -645.625295 0.118742 BFGS: 49 14:50:54 -645.630723 0.114995 BFGS: 50 14:50:54 -645.636010 0.109605 BFGS: 51 14:50:54 -645.641173 0.104644 BFGS: 52 14:50:55 -645.646200 0.107796 BFGS: 53 14:50:55 -645.651131 0.110440 BFGS: 54 14:50:55 -645.656077 0.110949 BFGS: 55 14:50:55 -645.661164 0.109540 BFGS: 56 14:50:55 -645.666227 0.106833 BFGS: 57 14:50:55 -645.671412 0.103199 BFGS: 58 14:50:56 -645.676576 0.102274 BFGS: 59 14:50:56 -645.681845 0.104230 BFGS: 60 14:50:56 -645.687091 0.106575 BFGS: 61 14:50:56 -645.692417 0.108045 BFGS: 62 14:50:56 -645.697855 0.109481 BFGS: 63 14:50:56 -645.703403 0.111035 BFGS: 64 14:50:57 -645.709040 0.112644 BFGS: 65 14:50:57 -645.714820 0.114033 BFGS: 66 14:50:57 -645.720673 0.115397 BFGS: 67 14:50:57 -645.726667 0.116444 BFGS: 68 14:50:57 -645.732605 0.118203 BFGS: 69 14:50:58 -645.738736 0.118952 BFGS: 70 14:50:58 -645.744579 0.121232 BFGS: 71 14:50:58 -645.751009 0.120364 BFGS: 72 14:50:58 -645.756441 0.124489 BFGS: 73 14:50:58 -645.762780 0.123488 BFGS: 74 14:50:58 -645.768205 0.126738 BFGS: 75 14:50:58 -645.774001 0.127653 BFGS: 76 14:50:58 -645.779419 0.130073 BFGS: 77 14:50:58 -645.784828 0.131641 BFGS: 78 14:50:58 -645.790040 0.133530 BFGS: 79 14:50:58 -645.795207 0.135021 BFGS: 80 14:50:58 -645.800136 0.136626 BFGS: 81 14:50:58 -645.805053 0.137560 BFGS: 82 14:50:59 -645.809830 0.138856 BFGS: 83 14:50:59 -645.814644 0.142200 BFGS: 84 14:50:59 -645.819117 0.145531 BFGS: 85 14:50:59 -645.823891 0.149317 BFGS: 86 14:50:59 -645.827587 0.152435 BFGS: 87 14:50:59 -645.832351 0.156253 BFGS: 88 14:50:59 -645.835957 0.157715 BFGS: 89 14:50:59 -645.841189 0.153487 BFGS: 90 14:50:59 -645.847448 0.144544 BFGS: 91 14:50:59 -645.851964 0.133783 BFGS: 92 14:51:00 -645.855619 0.119944 BFGS: 93 14:51:00 -645.858874 0.109347 BFGS: 94 14:51:00 -645.865536 0.092630 BFGS: 95 14:51:00 -645.871545 0.093077 BFGS: 96 14:51:00 -645.876815 0.090611 BFGS: 97 14:51:00 -645.881527 0.086594 BFGS: 98 14:51:00 -645.885927 0.082334 BFGS: 99 14:51:00 -645.890241 0.084604 BFGS: 100 14:51:01 -645.894617 0.089022 BFGS: 101 14:51:01 -645.899120 0.097159 BFGS: 102 14:51:01 -645.903777 0.108871 BFGS: 103 14:51:01 -645.908631 0.119086 BFGS: 104 14:51:01 -645.913820 0.127671 BFGS: 105 14:51:01 -645.919136 0.135349 BFGS: 106 14:51:01 -645.924585 0.141769 BFGS: 107 14:51:01 -645.930158 0.147018 BFGS: 108 14:51:01 -645.935848 0.151295 BFGS: 109 14:51:01 -645.941470 0.155122 BFGS: 110 14:51:01 -645.947127 0.158126 BFGS: 111 14:51:02 -645.952845 0.160240 BFGS: 112 14:51:02 -645.958656 0.161490 BFGS: 113 14:51:02 -645.964560 0.162126 BFGS: 114 14:51:02 -645.970454 0.163068 BFGS: 115 14:51:02 -645.976406 0.163595 BFGS: 116 14:51:02 -645.982390 0.163951 BFGS: 117 14:51:02 -645.988444 0.164281 BFGS: 118 14:51:02 -645.994512 0.164558 BFGS: 119 14:51:02 -646.000646 0.164337 BFGS: 120 14:51:02 -646.006801 0.164044 BFGS: 121 14:51:03 -646.013009 0.162820 BFGS: 122 14:51:03 -646.019385 0.160774 BFGS: 123 14:51:03 -646.025858 0.158732 BFGS: 124 14:51:03 -646.032461 0.156263 BFGS: 125 14:51:03 -646.038910 0.154781 BFGS: 126 14:51:03 -646.045478 0.151707 BFGS: 127 14:51:03 -646.051825 0.150139 BFGS: 128 14:51:03 -646.058369 0.146143 BFGS: 129 14:51:03 -646.064544 0.145095 BFGS: 130 14:51:03 -646.071158 0.139542 BFGS: 131 14:51:03 -646.077230 0.138992 BFGS: 132 14:51:04 -646.083969 0.132152 BFGS: 133 14:51:04 -646.090053 0.131302 BFGS: 134 14:51:04 -646.096628 0.125575 BFGS: 135 14:51:04 -646.102819 0.131008 BFGS: 136 14:51:04 -646.109288 0.138046 BFGS: 137 14:51:04 -646.115561 0.144710 BFGS: 138 14:51:04 -646.121991 0.151732 BFGS: 139 14:51:04 -646.128266 0.158334 BFGS: 140 14:51:04 -646.134655 0.165275 BFGS: 141 14:51:04 -646.140925 0.171779 BFGS: 142 14:51:04 -646.147267 0.178577 BFGS: 143 14:51:04 -646.153500 0.185256 BFGS: 144 14:51:04 -646.159870 0.192412 BFGS: 145 14:51:05 -646.166157 0.199387 BFGS: 146 14:51:05 -646.172681 0.206699 BFGS: 147 14:51:05 -646.178918 0.213464 BFGS: 148 14:51:05 -646.185643 0.221258 BFGS: 149 14:51:05 -646.191798 0.227613 BFGS: 150 14:51:05 -646.198721 0.235705 BFGS: 151 14:51:05 -646.204912 0.241754 BFGS: 152 14:51:05 -646.211840 0.249649 BFGS: 153 14:51:05 -646.218393 0.255963 BFGS: 154 14:51:05 -646.225496 0.263292 BFGS: 155 14:51:05 -646.232348 0.269441 BFGS: 156 14:51:05 -646.239570 0.276802 BFGS: 157 14:51:05 -646.246910 0.283268 BFGS: 158 14:51:05 -646.254664 0.290834 BFGS: 159 14:51:05 -646.262797 0.297301 BFGS: 160 14:51:05 -646.271422 0.304898 BFGS: 161 14:51:06 -646.280269 0.310860 BFGS: 162 14:51:06 -646.289279 0.317793 BFGS: 163 14:51:06 -646.298438 0.322685 BFGS: 164 14:51:06 -646.307769 0.328544 BFGS: 165 14:51:06 -646.317247 0.333566 BFGS: 166 14:51:06 -646.327026 0.338727 BFGS: 167 14:51:06 -646.337099 0.342932 BFGS: 168 14:51:06 -646.347422 0.346895 BFGS: 169 14:51:06 -646.358045 0.350491 BFGS: 170 14:51:06 -646.368943 0.353626 BFGS: 171 14:51:07 -646.380290 0.356925 BFGS: 172 14:51:07 -646.392004 0.358642 BFGS: 173 14:51:07 -646.404238 0.360881 BFGS: 174 14:51:07 -646.416730 0.361272 BFGS: 175 14:51:07 -646.429729 0.361970 BFGS: 176 14:51:07 -646.442981 0.361154 BFGS: 177 14:51:07 -646.456640 0.360325 BFGS: 178 14:51:07 -646.470558 0.358378 BFGS: 179 14:51:07 -646.484737 0.356258 BFGS: 180 14:51:07 -646.499094 0.353402 BFGS: 181 14:51:07 -646.513731 0.350088 BFGS: 182 14:51:07 -646.528420 0.345892 BFGS: 183 14:51:08 -646.543306 0.341255 BFGS: 184 14:51:08 -646.558248 0.335977 BFGS: 185 14:51:08 -646.573367 0.330408 BFGS: 186 14:51:08 -646.588631 0.324019 BFGS: 187 14:51:08 -646.603951 0.317209 BFGS: 188 14:51:08 -646.619182 0.309915 BFGS: 189 14:51:08 -646.634374 0.302225 BFGS: 190 14:51:08 -646.649268 0.294252 BFGS: 191 14:51:08 -646.664048 0.286165 BFGS: 192 14:51:08 -646.678734 0.277889 BFGS: 193 14:51:08 -646.693093 0.269573 BFGS: 194 14:51:08 -646.707051 0.261212 BFGS: 195 14:51:08 -646.720607 0.252911 BFGS: 196 14:51:08 -646.733910 0.244478 BFGS: 197 14:51:09 -646.746997 0.235990 BFGS: 198 14:51:09 -646.759956 0.227272 BFGS: 199 14:51:09 -646.772832 0.218500 BFGS: 200 14:51:09 -646.785641 0.214845 BFGS: 201 14:51:09 -646.798366 0.212610 BFGS: 202 14:51:09 -646.811045 0.209928 BFGS: 203 14:51:09 -646.823606 0.206851 BFGS: 204 14:51:09 -646.836156 0.203320 BFGS: 205 14:51:09 -646.848638 0.199298 BFGS: 206 14:51:09 -646.861182 0.194808 BFGS: 207 14:51:09 -646.873745 0.189803 BFGS: 208 14:51:09 -646.886343 0.184557 BFGS: 209 14:51:09 -646.898875 0.178920 BFGS: 210 14:51:09 -646.911522 0.172922 BFGS: 211 14:51:09 -646.924094 0.166530 BFGS: 212 14:51:09 -646.936755 0.159920 BFGS: 213 14:51:09 -646.949308 0.152878 BFGS: 214 14:51:10 -646.961952 0.145707 BFGS: 215 14:51:10 -646.974411 0.138061 BFGS: 216 14:51:10 -646.986967 0.130237 BFGS: 217 14:51:10 -646.999264 0.121998 BFGS: 218 14:51:10 -647.011660 0.113963 BFGS: 219 14:51:10 -647.023733 0.113966 BFGS: 220 14:51:10 -647.036001 0.120235 BFGS: 221 14:51:10 -647.048012 0.121355 BFGS: 222 14:51:10 -647.060005 0.127249 BFGS: 223 14:51:10 -647.071780 0.127619 BFGS: 224 14:51:10 -647.082899 0.132557 BFGS: 225 14:51:10 -647.093851 0.131391 BFGS: 226 14:51:10 -647.104262 0.135198 BFGS: 227 14:51:10 -647.114472 0.132431 BFGS: 228 14:51:10 -647.124288 0.135170 BFGS: 229 14:51:10 -647.133844 0.130587 BFGS: 230 14:51:10 -647.143037 0.131850 BFGS: 231 14:51:11 -647.152001 0.124140 BFGS: 232 14:51:11 -647.160788 0.123134 BFGS: 233 14:51:11 -647.169375 0.110789 BFGS: 234 14:51:11 -647.178096 0.105360 BFGS: 235 14:51:11 -647.186443 0.086290 BFGS: 236 14:51:11 -647.194880 0.083793 BFGS: 237 14:51:11 -647.201938 0.095534 BFGS: 238 14:51:11 -647.208033 0.097649 BFGS: 239 14:51:11 -647.212058 0.102250 BFGS: 240 14:51:11 -647.215441 0.099056 BFGS: 241 14:51:11 -647.218133 0.097391 BFGS: 242 14:51:11 -647.220537 0.091979 BFGS: 243 14:51:11 -647.222561 0.087311 BFGS: 244 14:51:11 -647.224350 0.079956 BFGS: 245 14:51:11 -647.225836 0.072738 BFGS: 246 14:51:11 -647.227164 0.062360 BFGS: 247 14:51:12 -647.228121 0.062720 BFGS: 248 14:51:12 -647.229376 0.067654 BFGS: 249 14:51:12 -647.230451 0.070719 BFGS: 250 14:51:12 -647.231405 0.070895 BFGS: 251 14:51:12 -647.232127 0.069491 BFGS: 252 14:51:12 -647.233139 0.066352 BFGS: 253 14:51:12 -647.234914 0.063770 BFGS: 254 14:51:12 -647.237096 0.062732 BFGS: 255 14:51:12 -647.239100 0.060523 BFGS: 256 14:51:12 -647.241107 0.060987 BFGS: 257 14:51:12 -647.243149 0.062080 BFGS: 258 14:51:12 -647.245247 0.063235 BFGS: 259 14:51:13 -647.247399 0.064810 BFGS: 260 14:51:13 -647.249636 0.066332 BFGS: 261 14:51:13 -647.252000 0.067921 BFGS: 262 14:51:13 -647.254448 0.070185 BFGS: 263 14:51:13 -647.257101 0.071628 BFGS: 264 14:51:13 -647.259795 0.074640 BFGS: 265 14:51:13 -647.262881 0.074292 BFGS: 266 14:51:13 -647.265812 0.078763 BFGS: 267 14:51:13 -647.269327 0.077444 BFGS: 268 14:51:13 -647.273073 0.080440 BFGS: 269 14:51:13 -647.277494 0.080247 BFGS: 270 14:51:13 -647.281606 0.082717 BFGS: 271 14:51:13 -647.286414 0.082475 BFGS: 272 14:51:13 -647.290966 0.084196 BFGS: 273 14:51:13 -647.295359 0.083231 BFGS: 274 14:51:13 -647.299540 0.083956 BFGS: 275 14:51:14 -647.303698 0.082182 BFGS: 276 14:51:14 -647.307697 0.082392 BFGS: 277 14:51:14 -647.311709 0.080220 BFGS: 278 14:51:14 -647.315567 0.080093 BFGS: 279 14:51:14 -647.319389 0.078066 BFGS: 280 14:51:14 -647.323082 0.077381 BFGS: 281 14:51:14 -647.326748 0.075607 BFGS: 282 14:51:14 -647.330271 0.074759 BFGS: 283 14:51:14 -647.333747 0.072832 BFGS: 284 14:51:14 -647.337127 0.071636 BFGS: 285 14:51:14 -647.340456 0.069249 BFGS: 286 14:51:14 -647.343696 0.067542 BFGS: 287 14:51:14 -647.346874 0.064868 BFGS: 288 14:51:14 -647.349910 0.063159 BFGS: 289 14:51:14 -647.352867 0.060176 BFGS: 290 14:51:14 -647.355655 0.058575 BFGS: 291 14:51:14 -647.358368 0.055258 BFGS: 292 14:51:15 -647.360883 0.053461 BFGS: 293 14:51:15 -647.363352 0.049765 BFGS: 294 14:51:15 -647.365590 0.048273 BFGS: 295 14:51:15 -647.367720 0.044806 BFGS: 296 14:51:15 -647.369637 0.041795 BFGS: 297 14:51:15 -647.371463 0.036919 BFGS: 298 14:51:15 -647.373075 0.033317 BFGS: 299 14:51:15 -647.374489 0.028409 BFGS: 300 14:51:15 -647.375645 0.025785 BFGS: 301 14:51:15 -647.376575 0.026330 BFGS: 302 14:51:15 -647.377246 0.025734 BFGS: 303 14:51:15 -647.377714 0.025888 BFGS: 304 14:51:15 -647.377991 0.023394 BFGS: 305 14:51:16 -647.378333 0.022362 BFGS: 306 14:51:16 -647.379041 0.020370 BFGS: 307 14:51:16 -647.379826 0.022853 BFGS: 308 14:51:16 -647.380368 0.018293 BFGS: 309 14:51:16 -647.380692 0.012834 BFGS: 310 14:51:16 -647.380969 0.010113 BFGS: 311 14:51:16 -647.381151 0.009055 BFGS: 312 14:51:16 -647.381210 0.006032 BFGS: 313 14:51:16 -647.381225 0.005363 BFGS: 314 14:51:17 -647.381234 0.003333 BFGS: 315 14:51:17 -647.381242 0.001254 BFGS: 316 14:51:17 -647.381244 0.000808 BFGS: 317 14:51:17 -647.381244 0.000517 BFGS: 318 14:51:17 -647.381245 0.000272 BFGS: 319 14:51:17 -647.381245 0.000117 BFGS: 320 14:51:17 -647.381245 0.000050 BFGS: 321 14:51:17 -647.381245 0.000028 BFGS: 322 14:51:17 -647.381245 0.000014 BFGS: 323 14:51:17 -647.381245 0.000006 BFGS: 324 14:51:17 -647.381245 0.000003 BFGS: 325 14:51:17 -647.381245 0.000002 BFGS: 326 14:51:18 -647.381245 0.000001 BFGS: 327 14:51:18 -647.381245 0.000001 BFGS: 328 14:51:18 -647.381245 0.000000 BFGS: 329 14:51:18 -647.381245 0.000000 BFGS: 330 14:51:18 -647.381245 0.000000 BFGS: 331 14:51:18 -647.381245 0.000000 BFGS: 332 14:51:18 -647.381245 0.000000 BFGS: 333 14:51:18 -647.381245 0.000000 BFGS: 334 14:51:18 -647.381245 0.000000 BFGS: 335 14:51:18 -647.381245 0.000000 BFGS: 336 14:51:19 -647.381245 0.000000 BFGS: 337 14:51:19 -647.381245 0.000000 BFGS: 338 14:51:19 -647.381245 0.000000 Minimization converged after 338 steps. Maximum force component: 7.915479356544554e-09 eV/Angstrom Maximum stress component: 3.206669656043137e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.13826684e-33 8.33224285e-01 0.00000000e+00] [5.00000000e-01 3.33224285e-01 0.00000000e+00] [1.31743848e-34 1.66775715e-01 0.00000000e+00] [5.00000000e-01 6.66775715e-01 0.00000000e+00] [2.67369956e-16 6.77618921e-01 5.00000000e-01] [5.00000000e-01 1.77618921e-01 5.00000000e-01] [2.67347413e-16 3.22381079e-01 5.00000000e-01] [5.00000000e-01 8.22381079e-01 5.00000000e-01] [7.12821617e-02 0.00000000e+00 1.56664796e-01] [9.28717838e-01 9.88993665e-34 8.43335204e-01] [5.71282162e-01 5.00000000e-01 1.56664796e-01] [4.28717838e-01 5.00000000e-01 8.43335204e-01] [1.63168764e-01 0.00000000e+00 6.55412589e-01] [8.36831236e-01 1.85436312e-34 3.44587411e-01] [6.63168764e-01 5.00000000e-01 6.55412589e-01] [3.36831236e-01 5.00000000e-01 3.44587411e-01] [1.87283940e-01 8.73962388e-01 9.35883749e-01] [8.12716060e-01 8.73962388e-01 6.41162510e-02] [6.87283940e-01 3.73962388e-01 9.35883749e-01] [3.12716060e-01 3.73962388e-01 6.41162510e-02] [8.12716060e-01 1.26037612e-01 6.41162510e-02] [1.87283940e-01 1.26037612e-01 9.35883749e-01] [3.12716060e-01 6.26037612e-01 6.41162510e-02] [6.87283940e-01 6.26037612e-01 9.35883749e-01] [6.12918486e-01 3.09424815e-01 2.77862217e-01] [3.87081514e-01 3.09424815e-01 7.22137783e-01] [1.12918486e-01 8.09424815e-01 2.77862217e-01] [8.87081514e-01 8.09424815e-01 7.22137783e-01] [3.87081514e-01 6.90575185e-01 7.22137783e-01] [6.12918486e-01 6.90575185e-01 2.77862217e-01] [8.87081514e-01 1.90575185e-01 7.22137783e-01] [1.12918486e-01 1.90575185e-01 2.77862217e-01] [3.13705082e-01 8.69681815e-01 6.18998670e-01] [6.86294918e-01 8.69681815e-01 3.81001330e-01] [8.13705082e-01 3.69681815e-01 6.18998670e-01] [1.86294918e-01 3.69681815e-01 3.81001330e-01] [6.86294918e-01 1.30318185e-01 3.81001330e-01] [3.13705082e-01 1.30318185e-01 6.18998670e-01] [1.86294918e-01 6.30318185e-01 3.81001330e-01] [8.13705082e-01 6.30318185e-01 6.18998670e-01] [1.40434825e-01 7.85668029e-01 6.28902597e-01] [8.59565175e-01 7.85668029e-01 3.71097403e-01] [6.40434825e-01 2.85668029e-01 6.28902597e-01] [3.59565175e-01 2.85668029e-01 3.71097403e-01] [8.59565175e-01 2.14331971e-01 3.71097403e-01] [1.40434825e-01 2.14331971e-01 6.28902597e-01] [3.59565175e-01 7.14331971e-01 3.71097403e-01] [6.40434825e-01 7.14331971e-01 6.28902597e-01] [5.93454402e-01 3.77040809e-01 9.50725508e-02] [4.06545598e-01 3.77040809e-01 9.04927449e-01] [9.34544025e-02 8.77040809e-01 9.50725508e-02] [9.06545598e-01 8.77040809e-01 9.04927449e-01] [4.06545598e-01 6.22959191e-01 9.04927449e-01] [5.93454402e-01 6.22959191e-01 9.50725508e-02] [9.06545598e-01 1.22959191e-01 9.04927449e-01] [9.34544025e-02 1.22959191e-01 9.50725508e-02] [2.01331788e-01 8.82349823e-01 7.07945862e-01] [7.98668212e-01 8.82349823e-01 2.92054138e-01] [7.01331788e-01 3.82349823e-01 7.07945862e-01] [2.98668212e-01 3.82349823e-01 2.92054138e-01] [7.98668212e-01 1.17650177e-01 2.92054138e-01] [2.01331788e-01 1.17650177e-01 7.07945862e-01] [2.98668212e-01 6.17650177e-01 2.92054138e-01] [7.01331788e-01 6.17650177e-01 7.07945862e-01] [6.08905044e-01 2.23177798e-01 4.47296663e-01] [3.91094956e-01 2.23177798e-01 5.52703337e-01] [1.08905044e-01 7.23177798e-01 4.47296663e-01] [8.91094956e-01 7.23177798e-01 5.52703337e-01] [3.91094956e-01 7.76822202e-01 5.52703337e-01] [6.08905044e-01 7.76822202e-01 4.47296663e-01] [8.91094956e-01 2.76822202e-01 5.52703337e-01] [1.08905044e-01 2.76822202e-01 4.47296663e-01]] cellpar = Cell([[13.705075063146005, -9.507595696071006e-19, -0.6704627496720975], [-8.697229363354017e-19, 12.463124966815194, 3.752480404437282e-17], [1.1911822428046366, 1.9000363476165185e-17, 7.005767085377199]]) forces = [[-4.43591241e-28 6.35666008e-09 1.91390542e-26] [-4.43591241e-28 6.35666008e-09 1.91390542e-26] [ 4.43591241e-28 -6.35666008e-09 -1.91390542e-26] [ 4.43591241e-28 -6.35666008e-09 -1.91390542e-26] [ 6.87241016e-29 -9.84816004e-10 -2.96514940e-27] [ 6.87241016e-29 -9.84816004e-10 -2.96514940e-27] [-6.87241016e-29 9.84816004e-10 2.96514940e-27] [-6.87241016e-29 9.84816004e-10 2.96514940e-27] [-5.74203410e-09 8.83316504e-27 3.40326188e-09] [ 5.74203410e-09 -8.83316504e-27 -3.40326188e-09] [-5.74203410e-09 8.83316504e-27 3.40326188e-09] [ 5.74203410e-09 -8.83316504e-27 -3.40326188e-09] [ 3.99372395e-09 8.63622913e-27 3.10409524e-09] [-3.99372395e-09 -8.63622913e-27 -3.10409524e-09] [ 3.99372395e-09 8.63622913e-27 3.10409524e-09] [-3.99372395e-09 -8.63622913e-27 -3.10409524e-09] [-3.47408002e-09 -3.82236051e-09 -4.76094616e-09] [ 3.47408002e-09 -3.82236051e-09 4.76094616e-09] [-3.47408002e-09 -3.82236051e-09 -4.76094616e-09] [ 3.47408002e-09 -3.82236051e-09 4.76094616e-09] [ 3.47408002e-09 3.82236051e-09 4.76094616e-09] [-3.47408002e-09 3.82236051e-09 -4.76094616e-09] [ 3.47408002e-09 3.82236051e-09 4.76094616e-09] [-3.47408002e-09 3.82236051e-09 -4.76094616e-09] [ 7.79564440e-10 -3.07900387e-09 -1.41648651e-09] [-7.79564440e-10 -3.07900387e-09 1.41648651e-09] [ 7.79564440e-10 -3.07900387e-09 -1.41648651e-09] [-7.79564440e-10 -3.07900387e-09 1.41648651e-09] [-7.79564440e-10 3.07900387e-09 1.41648651e-09] [ 7.79564440e-10 3.07900387e-09 -1.41648651e-09] [-7.79564440e-10 3.07900387e-09 1.41648651e-09] [ 7.79564440e-10 3.07900387e-09 -1.41648651e-09] [-5.15249197e-09 1.08958826e-09 5.85051275e-10] [ 5.15249197e-09 1.08958826e-09 -5.85051275e-10] [-5.15249197e-09 1.08958826e-09 5.85051275e-10] [ 5.15249197e-09 1.08958826e-09 -5.85051275e-10] [ 5.15249197e-09 -1.08958826e-09 -5.85051275e-10] [-5.15249197e-09 -1.08958826e-09 5.85051275e-10] [ 5.15249197e-09 -1.08958826e-09 -5.85051275e-10] [-5.15249197e-09 -1.08958826e-09 5.85051275e-10] [ 7.91547936e-09 -1.32112505e-09 5.46874968e-09] [-7.91547936e-09 -1.32112505e-09 -5.46874968e-09] [ 7.91547936e-09 -1.32112505e-09 5.46874968e-09] [-7.91547936e-09 -1.32112505e-09 -5.46874968e-09] [-7.91547936e-09 1.32112505e-09 -5.46874968e-09] [ 7.91547936e-09 1.32112505e-09 5.46874968e-09] [-7.91547936e-09 1.32112505e-09 -5.46874968e-09] [ 7.91547936e-09 1.32112505e-09 5.46874968e-09] [-4.34314032e-09 1.88794184e-09 -2.97096078e-09] [ 4.34314032e-09 1.88794184e-09 2.97096078e-09] [-4.34314032e-09 1.88794184e-09 -2.97096078e-09] [ 4.34314032e-09 1.88794184e-09 2.97096078e-09] [ 4.34314032e-09 -1.88794184e-09 2.97096078e-09] [-4.34314032e-09 -1.88794184e-09 -2.97096078e-09] [ 4.34314032e-09 -1.88794184e-09 2.97096078e-09] [-4.34314032e-09 -1.88794184e-09 -2.97096078e-09] [-1.34100768e-09 2.55757290e-10 -3.68468460e-09] [ 1.34100768e-09 2.55757290e-10 3.68468460e-09] [-1.34100768e-09 2.55757290e-10 -3.68468460e-09] [ 1.34100768e-09 2.55757290e-10 3.68468460e-09] [ 1.34100768e-09 -2.55757290e-10 3.68468460e-09] [-1.34100768e-09 -2.55757290e-10 -3.68468460e-09] [ 1.34100768e-09 -2.55757290e-10 3.68468460e-09] [-1.34100768e-09 -2.55757290e-10 -3.68468460e-09] [-2.31514414e-10 2.10329265e-09 4.32185610e-09] [ 2.31514414e-10 2.10329265e-09 -4.32185610e-09] [-2.31514414e-10 2.10329265e-09 4.32185610e-09] [ 2.31514414e-10 2.10329265e-09 -4.32185610e-09] [ 2.31514414e-10 -2.10329265e-09 -4.32185610e-09] [-2.31514414e-10 -2.10329265e-09 4.32185610e-09] [ 2.31514414e-10 -2.10329265e-09 -4.32185610e-09] [-2.31514414e-10 -2.10329265e-09 4.32185610e-09]] stress = [ 3.20666966e-10 -2.08634240e-11 -4.83764269e-11 -5.66939953e-30 -8.10796118e-11 2.37226306e-29] energy per atom = -8.991406175058106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0