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 16:30:41 -643.896825 1.1362 BFGS: 1 16:30:41 -644.297845 0.6553 BFGS: 2 16:30:41 -644.533917 0.4019 BFGS: 3 16:30:41 -644.568551 0.3653 BFGS: 4 16:30:41 -644.602290 0.3481 BFGS: 5 16:30:41 -644.628701 0.3369 BFGS: 6 16:30:41 -644.674731 0.3183 BFGS: 7 16:30:42 -644.723630 0.3387 BFGS: 8 16:30:42 -644.773484 0.3998 BFGS: 9 16:30:42 -644.824584 0.4245 BFGS: 10 16:30:42 -644.875690 0.4210 BFGS: 11 16:30:42 -644.925835 0.3945 BFGS: 12 16:30:42 -644.974380 0.3496 BFGS: 13 16:30:42 -645.020933 0.3347 BFGS: 14 16:30:42 -645.065281 0.3436 BFGS: 15 16:30:42 -645.107265 0.3503 BFGS: 16 16:30:42 -645.146718 0.3541 BFGS: 17 16:30:42 -645.183751 0.3542 BFGS: 18 16:30:42 -645.218679 0.3498 BFGS: 19 16:30:42 -645.251801 0.3407 BFGS: 20 16:30:42 -645.283456 0.3273 BFGS: 21 16:30:42 -645.313752 0.3103 BFGS: 22 16:30:42 -645.342863 0.2902 BFGS: 23 16:30:42 -645.370950 0.2911 BFGS: 24 16:30:42 -645.398008 0.3075 BFGS: 25 16:30:43 -645.423919 0.3119 BFGS: 26 16:30:43 -645.448595 0.3049 BFGS: 27 16:30:43 -645.471869 0.2874 BFGS: 28 16:30:43 -645.493443 0.2599 BFGS: 29 16:30:43 -645.513134 0.2229 BFGS: 30 16:30:43 -645.530700 0.1763 BFGS: 31 16:30:43 -645.545708 0.1262 BFGS: 32 16:30:43 -645.557671 0.1126 BFGS: 33 16:30:43 -645.565360 0.0791 BFGS: 34 16:30:43 -645.568976 0.0688 BFGS: 35 16:30:43 -645.572920 0.0461 BFGS: 36 16:30:43 -645.574534 0.0404 BFGS: 37 16:30:43 -645.576439 0.0522 BFGS: 38 16:30:43 -645.579200 0.0754 BFGS: 39 16:30:43 -645.583612 0.1256 BFGS: 40 16:30:43 -645.589096 0.1577 BFGS: 41 16:30:44 -645.595195 0.1532 BFGS: 42 16:30:44 -645.601044 0.1102 BFGS: 43 16:30:44 -645.605567 0.0898 BFGS: 44 16:30:44 -645.608548 0.0899 BFGS: 45 16:30:44 -645.610999 0.1012 BFGS: 46 16:30:44 -645.613913 0.1101 BFGS: 47 16:30:44 -645.618604 0.1170 BFGS: 48 16:30:44 -645.625295 0.1187 BFGS: 49 16:30:44 -645.630723 0.1150 BFGS: 50 16:30:44 -645.636010 0.1096 BFGS: 51 16:30:44 -645.641173 0.1046 BFGS: 52 16:30:44 -645.646200 0.1078 BFGS: 53 16:30:44 -645.651131 0.1104 BFGS: 54 16:30:44 -645.656077 0.1109 BFGS: 55 16:30:44 -645.661164 0.1095 BFGS: 56 16:30:44 -645.666227 0.1068 BFGS: 57 16:30:44 -645.671412 0.1032 BFGS: 58 16:30:45 -645.676576 0.1023 BFGS: 59 16:30:45 -645.681845 0.1042 BFGS: 60 16:30:45 -645.687091 0.1066 BFGS: 61 16:30:45 -645.692417 0.1080 BFGS: 62 16:30:45 -645.697855 0.1095 BFGS: 63 16:30:45 -645.703403 0.1110 BFGS: 64 16:30:45 -645.709040 0.1126 BFGS: 65 16:30:45 -645.714820 0.1140 BFGS: 66 16:30:45 -645.720673 0.1154 BFGS: 67 16:30:45 -645.726667 0.1164 BFGS: 68 16:30:45 -645.732605 0.1182 BFGS: 69 16:30:45 -645.738736 0.1190 BFGS: 70 16:30:46 -645.744579 0.1212 BFGS: 71 16:30:46 -645.751009 0.1204 BFGS: 72 16:30:46 -645.756441 0.1245 BFGS: 73 16:30:46 -645.762780 0.1235 BFGS: 74 16:30:46 -645.768205 0.1267 BFGS: 75 16:30:46 -645.774001 0.1277 BFGS: 76 16:30:46 -645.779419 0.1301 BFGS: 77 16:30:47 -645.784828 0.1316 BFGS: 78 16:30:47 -645.790040 0.1335 BFGS: 79 16:30:47 -645.795207 0.1350 BFGS: 80 16:30:47 -645.800136 0.1366 BFGS: 81 16:30:47 -645.805053 0.1376 BFGS: 82 16:30:47 -645.809830 0.1389 BFGS: 83 16:30:47 -645.814644 0.1422 BFGS: 84 16:30:47 -645.819117 0.1455 BFGS: 85 16:30:48 -645.823891 0.1493 BFGS: 86 16:30:48 -645.827587 0.1524 BFGS: 87 16:30:48 -645.832351 0.1563 BFGS: 88 16:30:48 -645.835957 0.1577 BFGS: 89 16:30:48 -645.841189 0.1535 BFGS: 90 16:30:48 -645.847448 0.1445 BFGS: 91 16:30:48 -645.851964 0.1338 BFGS: 92 16:30:48 -645.855619 0.1199 BFGS: 93 16:30:49 -645.858874 0.1093 BFGS: 94 16:30:49 -645.865536 0.0926 BFGS: 95 16:30:49 -645.871545 0.0931 BFGS: 96 16:30:49 -645.876815 0.0906 BFGS: 97 16:30:49 -645.881527 0.0866 BFGS: 98 16:30:49 -645.885927 0.0823 BFGS: 99 16:30:49 -645.890241 0.0846 BFGS: 100 16:30:49 -645.894617 0.0890 BFGS: 101 16:30:50 -645.899120 0.0972 BFGS: 102 16:30:50 -645.903777 0.1089 BFGS: 103 16:30:50 -645.908631 0.1191 BFGS: 104 16:30:50 -645.913820 0.1277 BFGS: 105 16:30:50 -645.919136 0.1353 BFGS: 106 16:30:50 -645.924585 0.1418 BFGS: 107 16:30:50 -645.930158 0.1470 BFGS: 108 16:30:51 -645.935848 0.1513 BFGS: 109 16:30:51 -645.941470 0.1551 BFGS: 110 16:30:51 -645.947127 0.1581 BFGS: 111 16:30:52 -645.952845 0.1602 BFGS: 112 16:30:52 -645.958656 0.1615 BFGS: 113 16:30:52 -645.964560 0.1621 BFGS: 114 16:30:52 -645.970454 0.1631 BFGS: 115 16:30:52 -645.976406 0.1636 BFGS: 116 16:30:52 -645.982390 0.1640 BFGS: 117 16:30:52 -645.988444 0.1643 BFGS: 118 16:30:52 -645.994512 0.1646 BFGS: 119 16:30:53 -646.000646 0.1643 BFGS: 120 16:30:53 -646.006801 0.1640 BFGS: 121 16:30:53 -646.013009 0.1628 BFGS: 122 16:30:53 -646.019385 0.1608 BFGS: 123 16:30:53 -646.025858 0.1587 BFGS: 124 16:30:54 -646.032461 0.1563 BFGS: 125 16:30:54 -646.038910 0.1548 BFGS: 126 16:30:54 -646.045478 0.1517 BFGS: 127 16:30:54 -646.051825 0.1501 BFGS: 128 16:30:54 -646.058369 0.1461 BFGS: 129 16:30:55 -646.064544 0.1451 BFGS: 130 16:30:55 -646.071158 0.1395 BFGS: 131 16:30:55 -646.077230 0.1390 BFGS: 132 16:30:55 -646.083969 0.1322 BFGS: 133 16:30:56 -646.090053 0.1313 BFGS: 134 16:30:56 -646.096628 0.1256 BFGS: 135 16:30:57 -646.102819 0.1310 BFGS: 136 16:30:57 -646.109288 0.1380 BFGS: 137 16:30:57 -646.115561 0.1447 BFGS: 138 16:30:57 -646.121991 0.1517 BFGS: 139 16:30:58 -646.128266 0.1583 BFGS: 140 16:30:58 -646.134655 0.1653 BFGS: 141 16:30:58 -646.140925 0.1718 BFGS: 142 16:30:58 -646.147267 0.1786 BFGS: 143 16:30:58 -646.153500 0.1853 BFGS: 144 16:30:59 -646.159870 0.1924 BFGS: 145 16:30:59 -646.166157 0.1994 BFGS: 146 16:30:59 -646.172681 0.2067 BFGS: 147 16:30:59 -646.178918 0.2135 BFGS: 148 16:31:00 -646.185643 0.2213 BFGS: 149 16:31:00 -646.191798 0.2276 BFGS: 150 16:31:00 -646.198721 0.2357 BFGS: 151 16:31:00 -646.204912 0.2418 BFGS: 152 16:31:00 -646.211840 0.2496 BFGS: 153 16:31:00 -646.218393 0.2560 BFGS: 154 16:31:00 -646.225496 0.2633 BFGS: 155 16:31:01 -646.232348 0.2694 BFGS: 156 16:31:01 -646.239570 0.2768 BFGS: 157 16:31:01 -646.246910 0.2833 BFGS: 158 16:31:01 -646.254664 0.2908 BFGS: 159 16:31:01 -646.262797 0.2973 BFGS: 160 16:31:01 -646.271422 0.3049 BFGS: 161 16:31:01 -646.280269 0.3109 BFGS: 162 16:31:02 -646.289279 0.3178 BFGS: 163 16:31:02 -646.298438 0.3227 BFGS: 164 16:31:02 -646.307769 0.3285 BFGS: 165 16:31:02 -646.317247 0.3336 BFGS: 166 16:31:02 -646.327026 0.3387 BFGS: 167 16:31:02 -646.337099 0.3429 BFGS: 168 16:31:03 -646.347422 0.3469 BFGS: 169 16:31:03 -646.358045 0.3505 BFGS: 170 16:31:03 -646.368943 0.3536 BFGS: 171 16:31:03 -646.380290 0.3569 BFGS: 172 16:31:03 -646.392004 0.3586 BFGS: 173 16:31:04 -646.404238 0.3609 BFGS: 174 16:31:04 -646.416730 0.3613 BFGS: 175 16:31:04 -646.429729 0.3620 BFGS: 176 16:31:04 -646.442981 0.3612 BFGS: 177 16:31:04 -646.456640 0.3603 BFGS: 178 16:31:04 -646.470558 0.3584 BFGS: 179 16:31:05 -646.484737 0.3563 BFGS: 180 16:31:05 -646.499094 0.3534 BFGS: 181 16:31:05 -646.513731 0.3501 BFGS: 182 16:31:05 -646.528420 0.3459 BFGS: 183 16:31:05 -646.543306 0.3413 BFGS: 184 16:31:05 -646.558248 0.3360 BFGS: 185 16:31:06 -646.573367 0.3304 BFGS: 186 16:31:06 -646.588631 0.3240 BFGS: 187 16:31:06 -646.603951 0.3172 BFGS: 188 16:31:06 -646.619182 0.3099 BFGS: 189 16:31:06 -646.634374 0.3022 BFGS: 190 16:31:06 -646.649268 0.2943 BFGS: 191 16:31:07 -646.664048 0.2862 BFGS: 192 16:31:07 -646.678734 0.2779 BFGS: 193 16:31:07 -646.693093 0.2696 BFGS: 194 16:31:07 -646.707051 0.2612 BFGS: 195 16:31:07 -646.720607 0.2529 BFGS: 196 16:31:07 -646.733910 0.2445 BFGS: 197 16:31:07 -646.746997 0.2360 BFGS: 198 16:31:07 -646.759956 0.2273 BFGS: 199 16:31:08 -646.772832 0.2185 BFGS: 200 16:31:08 -646.785641 0.2148 BFGS: 201 16:31:08 -646.798366 0.2126 BFGS: 202 16:31:08 -646.811045 0.2099 BFGS: 203 16:31:08 -646.823606 0.2069 BFGS: 204 16:31:08 -646.836156 0.2033 BFGS: 205 16:31:08 -646.848638 0.1993 BFGS: 206 16:31:08 -646.861182 0.1948 BFGS: 207 16:31:09 -646.873745 0.1898 BFGS: 208 16:31:09 -646.886343 0.1846 BFGS: 209 16:31:09 -646.898875 0.1789 BFGS: 210 16:31:09 -646.911522 0.1729 BFGS: 211 16:31:09 -646.924094 0.1665 BFGS: 212 16:31:09 -646.936755 0.1599 BFGS: 213 16:31:09 -646.949308 0.1529 BFGS: 214 16:31:10 -646.961952 0.1457 BFGS: 215 16:31:10 -646.974411 0.1381 BFGS: 216 16:31:10 -646.986967 0.1302 BFGS: 217 16:31:10 -646.999264 0.1220 BFGS: 218 16:31:10 -647.011660 0.1140 BFGS: 219 16:31:10 -647.023733 0.1140 BFGS: 220 16:31:10 -647.036001 0.1202 BFGS: 221 16:31:11 -647.048012 0.1214 BFGS: 222 16:31:11 -647.060005 0.1272 BFGS: 223 16:31:11 -647.071780 0.1276 BFGS: 224 16:31:11 -647.082899 0.1326 BFGS: 225 16:31:11 -647.093851 0.1314 BFGS: 226 16:31:11 -647.104262 0.1352 BFGS: 227 16:31:11 -647.114472 0.1324 BFGS: 228 16:31:12 -647.124288 0.1352 BFGS: 229 16:31:12 -647.133844 0.1306 BFGS: 230 16:31:12 -647.143037 0.1319 BFGS: 231 16:31:12 -647.152001 0.1241 BFGS: 232 16:31:12 -647.160788 0.1231 BFGS: 233 16:31:12 -647.169375 0.1108 BFGS: 234 16:31:12 -647.178096 0.1054 BFGS: 235 16:31:12 -647.186443 0.0863 BFGS: 236 16:31:12 -647.194880 0.0838 BFGS: 237 16:31:13 -647.201938 0.0955 BFGS: 238 16:31:13 -647.208033 0.0976 BFGS: 239 16:31:13 -647.212058 0.1022 BFGS: 240 16:31:13 -647.215441 0.0991 BFGS: 241 16:31:13 -647.218133 0.0974 BFGS: 242 16:31:13 -647.220537 0.0920 BFGS: 243 16:31:14 -647.222561 0.0873 BFGS: 244 16:31:14 -647.224350 0.0800 BFGS: 245 16:31:14 -647.225836 0.0727 BFGS: 246 16:31:14 -647.227164 0.0624 BFGS: 247 16:31:14 -647.228121 0.0627 BFGS: 248 16:31:15 -647.229376 0.0677 BFGS: 249 16:31:15 -647.230451 0.0707 BFGS: 250 16:31:15 -647.231405 0.0709 BFGS: 251 16:31:15 -647.232127 0.0695 BFGS: 252 16:31:15 -647.233139 0.0664 BFGS: 253 16:31:15 -647.234914 0.0638 BFGS: 254 16:31:16 -647.237096 0.0627 BFGS: 255 16:31:16 -647.239100 0.0605 BFGS: 256 16:31:16 -647.241107 0.0610 BFGS: 257 16:31:16 -647.243149 0.0621 BFGS: 258 16:31:16 -647.245247 0.0632 BFGS: 259 16:31:17 -647.247399 0.0648 BFGS: 260 16:31:17 -647.249636 0.0663 BFGS: 261 16:31:17 -647.252000 0.0679 BFGS: 262 16:31:17 -647.254448 0.0702 BFGS: 263 16:31:17 -647.257101 0.0716 BFGS: 264 16:31:17 -647.259795 0.0746 BFGS: 265 16:31:17 -647.262881 0.0743 BFGS: 266 16:31:18 -647.265812 0.0788 BFGS: 267 16:31:18 -647.269327 0.0774 BFGS: 268 16:31:18 -647.273073 0.0804 BFGS: 269 16:31:18 -647.277494 0.0802 BFGS: 270 16:31:18 -647.281606 0.0827 BFGS: 271 16:31:18 -647.286414 0.0825 BFGS: 272 16:31:18 -647.290966 0.0842 BFGS: 273 16:31:19 -647.295359 0.0832 BFGS: 274 16:31:19 -647.299540 0.0840 BFGS: 275 16:31:19 -647.303698 0.0822 BFGS: 276 16:31:19 -647.307697 0.0824 BFGS: 277 16:31:19 -647.311709 0.0802 BFGS: 278 16:31:19 -647.315567 0.0801 BFGS: 279 16:31:20 -647.319389 0.0781 BFGS: 280 16:31:20 -647.323082 0.0774 BFGS: 281 16:31:20 -647.326748 0.0756 BFGS: 282 16:31:20 -647.330271 0.0748 BFGS: 283 16:31:20 -647.333747 0.0728 BFGS: 284 16:31:20 -647.337127 0.0716 BFGS: 285 16:31:20 -647.340456 0.0692 BFGS: 286 16:31:20 -647.343696 0.0675 BFGS: 287 16:31:20 -647.346874 0.0649 BFGS: 288 16:31:21 -647.349910 0.0632 BFGS: 289 16:31:21 -647.352867 0.0602 BFGS: 290 16:31:21 -647.355655 0.0586 BFGS: 291 16:31:21 -647.358368 0.0553 BFGS: 292 16:31:21 -647.360883 0.0535 BFGS: 293 16:31:21 -647.363352 0.0498 BFGS: 294 16:31:21 -647.365590 0.0483 BFGS: 295 16:31:22 -647.367720 0.0448 BFGS: 296 16:31:22 -647.369637 0.0418 BFGS: 297 16:31:22 -647.371463 0.0369 BFGS: 298 16:31:22 -647.373075 0.0333 BFGS: 299 16:31:22 -647.374489 0.0284 BFGS: 300 16:31:22 -647.375645 0.0258 BFGS: 301 16:31:22 -647.376575 0.0263 BFGS: 302 16:31:22 -647.377246 0.0257 BFGS: 303 16:31:23 -647.377714 0.0259 BFGS: 304 16:31:23 -647.377991 0.0234 BFGS: 305 16:31:23 -647.378333 0.0224 BFGS: 306 16:31:23 -647.379041 0.0204 BFGS: 307 16:31:23 -647.379826 0.0229 BFGS: 308 16:31:23 -647.380368 0.0183 BFGS: 309 16:31:23 -647.380692 0.0128 BFGS: 310 16:31:23 -647.380969 0.0101 BFGS: 311 16:31:23 -647.381151 0.0091 BFGS: 312 16:31:24 -647.381210 0.0060 BFGS: 313 16:31:24 -647.381225 0.0054 BFGS: 314 16:31:24 -647.381234 0.0033 BFGS: 315 16:31:24 -647.381242 0.0013 BFGS: 316 16:31:24 -647.381244 0.0008 BFGS: 317 16:31:24 -647.381244 0.0005 BFGS: 318 16:31:24 -647.381245 0.0003 BFGS: 319 16:31:24 -647.381245 0.0001 BFGS: 320 16:31:24 -647.381245 0.0001 BFGS: 321 16:31:25 -647.381245 0.0000 BFGS: 322 16:31:25 -647.381245 0.0000 BFGS: 323 16:31:25 -647.381245 0.0000 BFGS: 324 16:31:25 -647.381245 0.0000 BFGS: 325 16:31:25 -647.381245 0.0000 BFGS: 326 16:31:25 -647.381245 0.0000 BFGS: 327 16:31:25 -647.381245 0.0000 BFGS: 328 16:31:25 -647.381245 0.0000 BFGS: 329 16:31:25 -647.381245 0.0000 BFGS: 330 16:31:25 -647.381245 0.0000 BFGS: 331 16:31:25 -647.381245 0.0000 BFGS: 332 16:31:25 -647.381245 0.0000 BFGS: 333 16:31:25 -647.381245 0.0000 BFGS: 334 16:31:25 -647.381245 0.0000 BFGS: 335 16:31:25 -647.381245 0.0000 BFGS: 336 16:31:26 -647.381245 0.0000 BFGS: 337 16:31:26 -647.381245 0.0000 BFGS: 338 16:31:26 -647.381245 0.0000 Minimization converged after 338 steps. Maximum force component: 7.91546750218637e-09 eV/Angstrom Maximum stress component: 3.206655086910298e-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 = [[1.37013602e-34 8.33224285e-01 0.00000000e+00] [5.00000000e-01 3.33224285e-01 5.50079025e-17] [4.91843698e-35 1.66775715e-01 0.00000000e+00] [5.00000000e-01 6.66775715e-01 5.50079025e-17] [1.00000000e+00 6.77618921e-01 5.00000000e-01] [5.00000000e-01 1.77618921e-01 5.00000000e-01] [1.00000000e+00 3.22381079e-01 5.00000000e-01] [5.00000000e-01 8.22381079e-01 5.00000000e-01] [7.12821617e-02 1.85436312e-34 1.56664796e-01] [9.28717838e-01 6.18121041e-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 4.63590781e-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([[13.705075063145877, 2.0895195547816867e-19, -0.6704627496744663], [5.08470743504113e-19, 12.463124966815192, -1.3208242457678674e-17], [1.1911822428058405, -7.213507483808443e-18, 7.005767085376998]]) forces = [[ 2.59340293e-28 6.35668919e-09 -6.73672873e-27] [ 2.59340293e-28 6.35668919e-09 -6.73672873e-27] [-2.59340293e-28 -6.35668919e-09 6.73672873e-27] [-2.59340293e-28 -6.35668919e-09 6.73672873e-27] [-4.01802377e-29 -9.84857694e-10 1.04373817e-27] [-4.01802377e-29 -9.84857694e-10 1.04373817e-27] [ 4.01802377e-29 9.84857694e-10 -1.04373817e-27] [ 4.01802377e-29 9.84857694e-10 -1.04373817e-27] [-5.74205110e-09 -3.28402564e-27 3.40329252e-09] [ 5.74205110e-09 3.28402564e-27 -3.40329252e-09] [-5.74205110e-09 -3.28402564e-27 3.40329252e-09] [ 5.74205110e-09 3.28402564e-27 -3.40329252e-09] [ 3.99375537e-09 -3.31690047e-27 3.10411676e-09] [-3.99375537e-09 3.31690047e-27 -3.10411676e-09] [ 3.99375537e-09 -3.31690047e-27 3.10411676e-09] [-3.99375537e-09 3.31690047e-27 -3.10411676e-09] [-3.47403390e-09 -3.82237094e-09 -4.76096486e-09] [ 3.47403390e-09 -3.82237094e-09 4.76096486e-09] [-3.47403390e-09 -3.82237094e-09 -4.76096486e-09] [ 3.47403390e-09 -3.82237094e-09 4.76096486e-09] [ 3.47403390e-09 3.82237094e-09 4.76096486e-09] [-3.47403390e-09 3.82237094e-09 -4.76096486e-09] [ 3.47403390e-09 3.82237094e-09 4.76096486e-09] [-3.47403390e-09 3.82237094e-09 -4.76096486e-09] [ 7.79584006e-10 -3.07908078e-09 -1.41641009e-09] [-7.79584006e-10 -3.07908078e-09 1.41641009e-09] [ 7.79584006e-10 -3.07908078e-09 -1.41641009e-09] [-7.79584006e-10 -3.07908078e-09 1.41641009e-09] [-7.79584006e-10 3.07908078e-09 1.41641009e-09] [ 7.79584006e-10 3.07908078e-09 -1.41641009e-09] [-7.79584006e-10 3.07908078e-09 1.41641009e-09] [ 7.79584006e-10 3.07908078e-09 -1.41641009e-09] [-5.15248615e-09 1.08961799e-09 5.85046964e-10] [ 5.15248615e-09 1.08961799e-09 -5.85046964e-10] [-5.15248615e-09 1.08961799e-09 5.85046964e-10] [ 5.15248615e-09 1.08961799e-09 -5.85046964e-10] [ 5.15248615e-09 -1.08961799e-09 -5.85046964e-10] [-5.15248615e-09 -1.08961799e-09 5.85046964e-10] [ 5.15248615e-09 -1.08961799e-09 -5.85046964e-10] [-5.15248615e-09 -1.08961799e-09 5.85046964e-10] [ 7.91546750e-09 -1.32117848e-09 5.46876198e-09] [-7.91546750e-09 -1.32117848e-09 -5.46876198e-09] [ 7.91546750e-09 -1.32117848e-09 5.46876198e-09] [-7.91546750e-09 -1.32117848e-09 -5.46876198e-09] [-7.91546750e-09 1.32117848e-09 -5.46876198e-09] [ 7.91546750e-09 1.32117848e-09 5.46876198e-09] [-7.91546750e-09 1.32117848e-09 -5.46876198e-09] [ 7.91546750e-09 1.32117848e-09 5.46876198e-09] [-4.34322021e-09 1.88792506e-09 -2.97098885e-09] [ 4.34322021e-09 1.88792506e-09 2.97098885e-09] [-4.34322021e-09 1.88792506e-09 -2.97098885e-09] [ 4.34322021e-09 1.88792506e-09 2.97098885e-09] [ 4.34322021e-09 -1.88792506e-09 2.97098885e-09] [-4.34322021e-09 -1.88792506e-09 -2.97098885e-09] [ 4.34322021e-09 -1.88792506e-09 2.97098885e-09] [-4.34322021e-09 -1.88792506e-09 -2.97098885e-09] [-1.34102952e-09 2.55844549e-10 -3.68468661e-09] [ 1.34102952e-09 2.55844549e-10 3.68468661e-09] [-1.34102952e-09 2.55844549e-10 -3.68468661e-09] [ 1.34102952e-09 2.55844549e-10 3.68468661e-09] [ 1.34102952e-09 -2.55844549e-10 3.68468661e-09] [-1.34102952e-09 -2.55844549e-10 -3.68468661e-09] [ 1.34102952e-09 -2.55844549e-10 3.68468661e-09] [-1.34102952e-09 -2.55844549e-10 -3.68468661e-09] [-2.31511284e-10 2.10340101e-09 4.32180492e-09] [ 2.31511284e-10 2.10340101e-09 -4.32180492e-09] [-2.31511284e-10 2.10340101e-09 4.32180492e-09] [ 2.31511284e-10 2.10340101e-09 -4.32180492e-09] [ 2.31511284e-10 -2.10340101e-09 -4.32180492e-09] [-2.31511284e-10 -2.10340101e-09 4.32180492e-09] [ 2.31511284e-10 -2.10340101e-09 -4.32180492e-09] [-2.31511284e-10 -2.10340101e-09 4.32180492e-09]] stress = [ 3.20665509e-10 -2.08636445e-11 -4.83767509e-11 1.43618730e-27 -8.10793259e-11 1.01519498e-26] energy per atom = -8.991406175058117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0