element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B4C_mP32_14_3e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8269', '0.37581957', '0.93716331', '152.7221', '0.48773357', '0.12943675', '0.30807686', '0.27492433', '0.42737562', '0.21588563', '0.12717954', '0.48957951', '0.80085366', '0.28168549', '0.67776853', '0.022341406', '0.33073697', '0.099208591', '0.19704195', '0.27714843', '0.63041227', '0.23165785', '0.95103879', '0.85850568', '0.82805871', '0.21231016', '0.81083452', '0.06613482'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O', 'O', 'O', 'P'] representative atom coordinates = [[0.51226643 0.12943675 0.17965671] [0.72507567 0.42737562 0.0590387 ] [0.87282046 0.48957951 0.32632588] [0.71831451 0.67776853 0.25934408] [0.66926303 0.09920859 0.13369502] [0.72285157 0.63041227 0.04549058] [0.04896121 0.85850568 0.12298008] [0.78768984 0.81083452 0.14617534]] spacegroup = 14 cell = [[5.9113, 0, 0], [0, 4.8206, 0], [1.2616589999951, 0, 11.954507659361]] ========================================= Step Time Energy fmax BFGS: 0 16:31:24 -128.665254 5.4315 BFGS: 1 16:31:25 -131.644803 3.8539 BFGS: 2 16:31:25 -133.825087 2.8070 BFGS: 3 16:31:25 -135.352686 1.8969 BFGS: 4 16:31:25 -136.120406 1.2204 BFGS: 5 16:31:25 -136.403631 0.8578 BFGS: 6 16:31:26 -136.577120 0.5973 BFGS: 7 16:31:26 -136.676059 0.5410 BFGS: 8 16:31:27 -136.816058 0.4756 BFGS: 9 16:31:27 -136.898013 0.3542 BFGS: 10 16:31:27 -136.948876 0.3789 BFGS: 11 16:31:29 -136.985273 0.3598 BFGS: 12 16:31:30 -137.021559 0.3028 BFGS: 13 16:31:30 -137.045811 0.2750 BFGS: 14 16:31:30 -137.061124 0.2488 BFGS: 15 16:31:31 -137.077935 0.2597 BFGS: 16 16:31:32 -137.105559 0.3200 BFGS: 17 16:31:32 -137.140628 0.3770 BFGS: 18 16:31:33 -137.172885 0.4156 BFGS: 19 16:31:34 -137.206177 0.4249 BFGS: 20 16:31:34 -137.238354 0.4062 BFGS: 21 16:31:35 -137.268848 0.3653 BFGS: 22 16:31:36 -137.296706 0.3487 BFGS: 23 16:31:36 -137.321841 0.3504 BFGS: 24 16:31:37 -137.344533 0.3493 BFGS: 25 16:31:37 -137.367245 0.3470 BFGS: 26 16:31:37 -137.389244 0.3443 BFGS: 27 16:31:37 -137.410870 0.3413 BFGS: 28 16:31:38 -137.433710 0.3380 BFGS: 29 16:31:38 -137.457465 0.3353 BFGS: 30 16:31:39 -137.481670 0.3323 BFGS: 31 16:31:39 -137.506023 0.3297 BFGS: 32 16:31:40 -137.530348 0.3265 BFGS: 33 16:31:40 -137.555191 0.3242 BFGS: 34 16:31:41 -137.580104 0.3211 BFGS: 35 16:31:42 -137.605047 0.3193 BFGS: 36 16:31:42 -137.630164 0.3215 BFGS: 37 16:31:43 -137.656097 0.3274 BFGS: 38 16:31:44 -137.681450 0.3295 BFGS: 39 16:31:44 -137.705914 0.3356 BFGS: 40 16:31:45 -137.731648 0.3350 BFGS: 41 16:31:46 -137.755624 0.3426 BFGS: 42 16:31:46 -137.781972 0.3402 BFGS: 43 16:31:47 -137.805694 0.3469 BFGS: 44 16:31:47 -137.831644 0.3458 BFGS: 45 16:31:48 -137.855542 0.3497 BFGS: 46 16:31:48 -137.880422 0.3498 BFGS: 47 16:31:49 -137.904202 0.3521 BFGS: 48 16:31:49 -137.928429 0.3523 BFGS: 49 16:31:50 -137.951735 0.3535 BFGS: 50 16:31:51 -137.976485 0.3497 BFGS: 51 16:31:52 -137.999604 0.3523 BFGS: 52 16:31:52 -138.023835 0.3507 BFGS: 53 16:31:53 -138.046589 0.3514 BFGS: 54 16:31:54 -138.070353 0.3501 BFGS: 55 16:31:54 -138.092600 0.3494 BFGS: 56 16:31:55 -138.114747 0.3481 BFGS: 57 16:31:55 -138.137396 0.3468 BFGS: 58 16:31:56 -138.159657 0.3451 BFGS: 59 16:31:57 -138.181544 0.3433 BFGS: 60 16:31:57 -138.203004 0.3410 BFGS: 61 16:31:58 -138.224596 0.3388 BFGS: 62 16:31:58 -138.246207 0.3361 BFGS: 63 16:31:59 -138.268033 0.3344 BFGS: 64 16:32:00 -138.289567 0.3365 BFGS: 65 16:32:01 -138.312160 0.3385 BFGS: 66 16:32:01 -138.333761 0.3398 BFGS: 67 16:32:02 -138.355482 0.3407 BFGS: 68 16:32:03 -138.377380 0.3412 BFGS: 69 16:32:03 -138.399432 0.3408 BFGS: 70 16:32:04 -138.421317 0.3401 BFGS: 71 16:32:05 -138.443598 0.3386 BFGS: 72 16:32:05 -138.466703 0.3365 BFGS: 73 16:32:06 -138.488667 0.3340 BFGS: 74 16:32:07 -138.511131 0.3305 BFGS: 75 16:32:08 -138.533059 0.3265 BFGS: 76 16:32:09 -138.554971 0.3216 BFGS: 77 16:32:09 -138.580516 0.3167 BFGS: 78 16:32:10 -138.602947 0.3093 BFGS: 79 16:32:11 -138.625652 0.3031 BFGS: 80 16:32:11 -138.648735 0.2958 BFGS: 81 16:32:12 -138.671342 0.2867 BFGS: 82 16:32:13 -138.693298 0.2767 BFGS: 83 16:32:14 -138.715163 0.2654 BFGS: 84 16:32:15 -138.736812 0.2530 BFGS: 85 16:32:16 -138.758375 0.2389 BFGS: 86 16:32:17 -138.779647 0.2237 BFGS: 87 16:32:18 -138.799757 0.2078 BFGS: 88 16:32:19 -138.819886 0.2042 BFGS: 89 16:32:20 -138.839276 0.2007 BFGS: 90 16:32:21 -138.858384 0.1967 BFGS: 91 16:32:22 -138.877339 0.1923 BFGS: 92 16:32:23 -138.894545 0.1872 BFGS: 93 16:32:24 -138.911164 0.1807 BFGS: 94 16:32:24 -138.927221 0.1852 BFGS: 95 16:32:25 -138.942723 0.1926 BFGS: 96 16:32:26 -138.957925 0.1850 BFGS: 97 16:32:27 -138.975066 0.1532 BFGS: 98 16:32:28 -138.987111 0.1420 BFGS: 99 16:32:29 -138.995779 0.1582 BFGS: 100 16:32:30 -139.001483 0.1638 BFGS: 101 16:32:30 -139.010475 0.1686 BFGS: 102 16:32:31 -139.024439 0.1661 BFGS: 103 16:32:32 -139.034984 0.1620 BFGS: 104 16:32:32 -139.045032 0.1559 BFGS: 105 16:32:33 -139.054010 0.1500 BFGS: 106 16:32:34 -139.062709 0.1430 BFGS: 107 16:32:35 -139.071981 0.1384 BFGS: 108 16:32:35 -139.080882 0.1329 BFGS: 109 16:32:36 -139.088967 0.1249 BFGS: 110 16:32:36 -139.095992 0.1276 BFGS: 111 16:32:37 -139.104131 0.1269 BFGS: 112 16:32:38 -139.110917 0.1284 BFGS: 113 16:32:39 -139.118102 0.1267 BFGS: 114 16:32:39 -139.125181 0.1314 BFGS: 115 16:32:41 -139.133121 0.1317 BFGS: 116 16:32:41 -139.140793 0.1343 BFGS: 117 16:32:42 -139.148869 0.1308 BFGS: 118 16:32:43 -139.157198 0.1302 BFGS: 119 16:32:44 -139.164662 0.1234 BFGS: 120 16:32:45 -139.173139 0.1216 BFGS: 121 16:32:45 -139.180728 0.1142 BFGS: 122 16:32:46 -139.186706 0.1247 BFGS: 123 16:32:46 -139.193466 0.1240 BFGS: 124 16:32:47 -139.201185 0.1326 BFGS: 125 16:32:47 -139.212585 0.1335 BFGS: 126 16:32:48 -139.226006 0.1348 BFGS: 127 16:32:49 -139.235436 0.1515 BFGS: 128 16:32:51 -139.242826 0.1570 BFGS: 129 16:32:52 -139.249192 0.1554 BFGS: 130 16:32:53 -139.256183 0.1495 BFGS: 131 16:32:54 -139.262267 0.1387 BFGS: 132 16:32:55 -139.267347 0.1258 BFGS: 133 16:32:56 -139.272207 0.1102 BFGS: 134 16:32:56 -139.276104 0.0932 BFGS: 135 16:32:57 -139.279243 0.0929 BFGS: 136 16:32:58 -139.281858 0.0972 BFGS: 137 16:32:59 -139.284957 0.1011 BFGS: 138 16:33:00 -139.286999 0.1051 BFGS: 139 16:33:01 -139.289737 0.1036 BFGS: 140 16:33:01 -139.292168 0.1044 BFGS: 141 16:33:03 -139.295854 0.1095 BFGS: 142 16:33:03 -139.300061 0.1135 BFGS: 143 16:33:04 -139.304716 0.1069 BFGS: 144 16:33:05 -139.307796 0.0904 BFGS: 145 16:33:07 -139.309640 0.0806 BFGS: 146 16:33:07 -139.312020 0.1009 BFGS: 147 16:33:08 -139.320585 0.1854 BFGS: 148 16:33:09 -139.328021 0.2098 BFGS: 149 16:33:10 -139.334281 0.2015 BFGS: 150 16:33:11 -139.339547 0.1848 BFGS: 151 16:33:12 -139.345094 0.1651 BFGS: 152 16:33:13 -139.350927 0.1440 BFGS: 153 16:33:14 -139.355878 0.1219 BFGS: 154 16:33:15 -139.360387 0.0995 BFGS: 155 16:33:16 -139.364121 0.0854 BFGS: 156 16:33:17 -139.367457 0.0852 BFGS: 157 16:33:18 -139.370263 0.0884 BFGS: 158 16:33:19 -139.373147 0.0911 BFGS: 159 16:33:20 -139.374860 0.0925 BFGS: 160 16:33:21 -139.377770 0.0907 BFGS: 161 16:33:22 -139.380879 0.0905 BFGS: 162 16:33:23 -139.384441 0.0853 BFGS: 163 16:33:24 -139.387209 0.0935 BFGS: 164 16:33:25 -139.391699 0.1076 BFGS: 165 16:33:26 -139.397040 0.1158 BFGS: 166 16:33:27 -139.402043 0.1303 BFGS: 167 16:33:28 -139.407352 0.1414 BFGS: 168 16:33:29 -139.413383 0.1447 BFGS: 169 16:33:30 -139.419876 0.1586 BFGS: 170 16:33:31 -139.426857 0.1529 BFGS: 171 16:33:32 -139.433859 0.1649 BFGS: 172 16:33:33 -139.440279 0.1621 BFGS: 173 16:33:33 -139.448128 0.1623 BFGS: 174 16:33:34 -139.457179 0.1627 BFGS: 175 16:33:35 -139.466169 0.1630 BFGS: 176 16:33:36 -139.474540 0.1636 BFGS: 177 16:33:36 -139.482250 0.1602 BFGS: 178 16:33:37 -139.491331 0.1582 BFGS: 179 16:33:38 -139.501576 0.1495 BFGS: 180 16:33:39 -139.511687 0.1466 BFGS: 181 16:33:40 -139.521622 0.1494 BFGS: 182 16:33:41 -139.533502 0.1542 BFGS: 183 16:33:42 -139.543942 0.1570 BFGS: 184 16:33:42 -139.558880 0.1676 BFGS: 185 16:33:43 -139.569232 0.1628 BFGS: 186 16:33:44 -139.580378 0.1645 BFGS: 187 16:33:45 -139.591840 0.1629 BFGS: 188 16:33:45 -139.601490 0.1609 BFGS: 189 16:33:46 -139.612043 0.1593 BFGS: 190 16:33:47 -139.621930 0.1593 BFGS: 191 16:33:47 -139.634307 0.1674 BFGS: 192 16:33:48 -139.646212 0.1510 BFGS: 193 16:33:49 -139.656671 0.1643 BFGS: 194 16:33:49 -139.664200 0.1578 BFGS: 195 16:33:50 -139.674413 0.1690 BFGS: 196 16:33:50 -139.686365 0.1646 BFGS: 197 16:33:51 -139.704611 0.1600 BFGS: 198 16:33:52 -139.716596 0.1518 BFGS: 199 16:33:53 -139.726206 0.1456 BFGS: 200 16:33:53 -139.735348 0.1425 BFGS: 201 16:33:54 -139.743894 0.1345 BFGS: 202 16:33:55 -139.751356 0.1380 BFGS: 203 16:33:55 -139.760854 0.1284 BFGS: 204 16:33:56 -139.768477 0.1308 BFGS: 205 16:33:57 -139.775576 0.1354 BFGS: 206 16:33:57 -139.781852 0.1376 BFGS: 207 16:33:58 -139.787514 0.1395 BFGS: 208 16:33:59 -139.792988 0.1422 BFGS: 209 16:34:00 -139.799476 0.1442 BFGS: 210 16:34:00 -139.805260 0.1475 BFGS: 211 16:34:01 -139.810197 0.1509 BFGS: 212 16:34:02 -139.815606 0.1540 BFGS: 213 16:34:02 -139.821014 0.1569 BFGS: 214 16:34:03 -139.825865 0.1598 BFGS: 215 16:34:04 -139.830793 0.1623 BFGS: 216 16:34:05 -139.835801 0.1648 BFGS: 217 16:34:05 -139.842126 0.1669 BFGS: 218 16:34:06 -139.846354 0.1691 BFGS: 219 16:34:07 -139.851819 0.1706 BFGS: 220 16:34:08 -139.857850 0.1723 BFGS: 221 16:34:09 -139.863684 0.1733 BFGS: 222 16:34:09 -139.869701 0.1746 BFGS: 223 16:34:10 -139.876390 0.1729 BFGS: 224 16:34:10 -139.883002 0.1732 BFGS: 225 16:34:11 -139.889537 0.1751 BFGS: 226 16:34:12 -139.897457 0.1751 BFGS: 227 16:34:12 -139.904384 0.1758 BFGS: 228 16:34:13 -139.912423 0.1753 BFGS: 229 16:34:14 -139.919887 0.1752 BFGS: 230 16:34:15 -139.927694 0.1742 BFGS: 231 16:34:15 -139.936027 0.1734 BFGS: 232 16:34:16 -139.944320 0.1717 BFGS: 233 16:34:16 -139.952994 0.1700 BFGS: 234 16:34:18 -139.961814 0.1678 BFGS: 235 16:34:19 -139.971160 0.1653 BFGS: 236 16:34:19 -139.980814 0.1624 BFGS: 237 16:34:20 -139.990380 0.1592 BFGS: 238 16:34:21 -140.000606 0.1556 BFGS: 239 16:34:22 -140.010839 0.1512 BFGS: 240 16:34:23 -140.021950 0.1521 BFGS: 241 16:34:24 -140.032603 0.1565 BFGS: 242 16:34:25 -140.043524 0.1598 BFGS: 243 16:34:25 -140.054136 0.1629 BFGS: 244 16:34:26 -140.063694 0.1655 BFGS: 245 16:34:27 -140.075313 0.1608 BFGS: 246 16:34:28 -140.087737 0.1668 BFGS: 247 16:34:29 -140.099189 0.1608 BFGS: 248 16:34:30 -140.110820 0.1587 BFGS: 249 16:34:30 -140.121685 0.1470 BFGS: 250 16:34:31 -140.130318 0.1362 BFGS: 251 16:34:32 -140.138006 0.1058 BFGS: 252 16:34:33 -140.141882 0.0909 BFGS: 253 16:34:34 -140.146099 0.0866 BFGS: 254 16:34:34 -140.147751 0.0873 BFGS: 255 16:34:35 -140.149736 0.0886 BFGS: 256 16:34:36 -140.153552 0.0875 BFGS: 257 16:34:36 -140.156120 0.0868 BFGS: 258 16:34:37 -140.158761 0.0868 BFGS: 259 16:34:38 -140.162512 0.0875 BFGS: 260 16:34:38 -140.167008 0.0894 BFGS: 261 16:34:39 -140.173427 0.0900 BFGS: 262 16:34:40 -140.178658 0.0888 BFGS: 263 16:34:41 -140.182240 0.0886 BFGS: 264 16:34:42 -140.185425 0.0871 BFGS: 265 16:34:43 -140.189775 0.0856 BFGS: 266 16:34:43 -140.193944 0.0859 BFGS: 267 16:34:44 -140.197727 0.0861 BFGS: 268 16:34:45 -140.201127 0.0852 BFGS: 269 16:34:45 -140.203564 0.0826 BFGS: 270 16:34:46 -140.207836 0.0785 BFGS: 271 16:34:47 -140.211265 0.0757 BFGS: 272 16:34:48 -140.212705 0.0679 BFGS: 273 16:34:48 -140.215407 0.0645 BFGS: 274 16:34:49 -140.218035 0.0650 BFGS: 275 16:34:50 -140.220642 0.0626 BFGS: 276 16:34:51 -140.222511 0.0634 BFGS: 277 16:34:52 -140.224812 0.0607 BFGS: 278 16:34:53 -140.227732 0.0585 BFGS: 279 16:34:53 -140.228470 0.0586 BFGS: 280 16:34:54 -140.230133 0.0552 BFGS: 281 16:34:55 -140.231991 0.0517 BFGS: 282 16:34:56 -140.233243 0.0355 BFGS: 283 16:34:57 -140.235651 0.0374 BFGS: 284 16:34:58 -140.236072 0.0380 BFGS: 285 16:34:59 -140.237688 0.0412 BFGS: 286 16:35:00 -140.238081 0.0349 BFGS: 287 16:35:00 -140.238595 0.0313 BFGS: 288 16:35:01 -140.240158 0.0327 BFGS: 289 16:35:02 -140.242016 0.0472 BFGS: 290 16:35:03 -140.242589 0.0350 BFGS: 291 16:35:04 -140.242906 0.0288 BFGS: 292 16:35:05 -140.243372 0.0376 BFGS: 293 16:35:05 -140.243876 0.0411 BFGS: 294 16:35:06 -140.243319 0.0553 BFGS: 295 16:35:06 -140.242366 0.0567 BFGS: 296 16:35:07 -140.243074 0.0466 BFGS: 297 16:35:08 -140.243786 0.0364 BFGS: 298 16:35:08 -140.243427 0.0363 BFGS: 299 16:35:09 -140.243886 0.0287 BFGS: 300 16:35:09 -140.244378 0.0257 BFGS: 301 16:35:10 -140.245727 0.0282 BFGS: 302 16:35:10 -140.246084 0.0276 BFGS: 303 16:35:11 -140.246390 0.0258 BFGS: 304 16:35:11 -140.246853 0.0261 BFGS: 305 16:35:12 -140.246387 0.0273 BFGS: 306 16:35:12 -140.247072 0.0335 BFGS: 307 16:35:13 -140.248772 0.0281 BFGS: 308 16:35:13 -140.250104 0.0196 BFGS: 309 16:35:14 -140.250214 0.0138 BFGS: 310 16:35:15 -140.250283 0.0125 BFGS: 311 16:35:15 -140.250339 0.0109 BFGS: 312 16:35:16 -140.250393 0.0084 BFGS: 313 16:35:17 -140.249416 0.0110 BFGS: 314 16:35:17 -140.249477 0.0150 BFGS: 315 16:35:18 -140.249556 0.0161 BFGS: 316 16:35:19 -140.250718 0.0155 BFGS: 317 16:35:20 -140.250858 0.0115 BFGS: 318 16:35:21 -140.250979 0.0106 BFGS: 319 16:35:21 -140.251049 0.0088 BFGS: 320 16:35:22 -140.251075 0.0057 BFGS: 321 16:35:23 -140.251094 0.0029 BFGS: 322 16:35:23 -140.251111 0.0011 BFGS: 323 16:35:24 -140.251120 0.0007 BFGS: 324 16:35:24 -140.251122 0.0004 BFGS: 325 16:35:25 -140.251122 0.0004 BFGS: 326 16:35:25 -140.251121 0.0002 BFGS: 327 16:35:26 -140.251120 0.0001 BFGS: 328 16:35:27 -140.251121 0.0000 BFGS: 329 16:35:28 -140.251121 0.0000 BFGS: 330 16:35:29 -140.251121 0.0000 BFGS: 331 16:35:30 -140.251121 0.0000 BFGS: 332 16:35:31 -140.251121 0.0000 BFGS: 333 16:35:32 -140.251121 0.0000 BFGS: 334 16:35:33 -140.251121 0.0000 BFGS: 335 16:35:34 -140.251121 0.0000 BFGS: 336 16:35:35 -140.251121 0.0000 BFGS: 337 16:35:36 -140.251121 0.0000 BFGS: 338 16:35:37 -140.251121 0.0000 BFGS: 339 16:35:38 -140.251121 0.0000 BFGS: 340 16:35:39 -140.251121 0.0000 BFGS: 341 16:35:40 -140.251121 0.0000 BFGS: 342 16:35:41 -140.251121 0.0000 BFGS: 343 16:35:42 -140.251121 0.0000 BFGS: 344 16:35:43 -140.251121 0.0000 BFGS: 345 16:35:44 -140.251121 0.0000 BFGS: 346 16:35:45 -140.251121 0.0000 BFGS: 347 16:35:46 -140.251121 0.0000 BFGS: 348 16:35:46 -140.251121 0.0000 BFGS: 349 16:35:47 -140.251121 0.0000 Minimization converged after 349 steps. Maximum force component: 8.183373394949144e-09 eV/Angstrom Maximum stress component: 4.923688431570086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P'] basis = [[0.57613963 0.20303854 0.15582191] [0.42386037 0.70303854 0.34417809] [0.42386037 0.79696146 0.84417809] [0.57613963 0.29696146 0.65582191] [0.76484313 0.42487335 0.97052649] [0.23515687 0.92487335 0.52947351] [0.23515687 0.57512665 0.02947351] [0.76484313 0.07512665 0.47052649] [0.83792909 0.53794234 0.30950447] [0.16207091 0.03794234 0.19049553] [0.16207091 0.46205766 0.69049553] [0.83792909 0.96205766 0.80950447] [0.60815414 0.66210255 0.21528822] [0.39184586 0.16210255 0.28471178] [0.39184586 0.33789745 0.78471178] [0.60815414 0.83789745 0.71528822] [0.67972212 0.15448656 0.06200148] [0.32027788 0.65448656 0.43799852] [0.32027788 0.84551344 0.93799852] [0.67972212 0.34551344 0.56200148] [0.79556249 0.61810113 0.94044304] [0.20443751 0.11810113 0.55955696] [0.20443751 0.38189887 0.05955696] [0.79556249 0.88189887 0.44044304] [0.09795113 0.83308808 0.18952309] [0.90204887 0.33308808 0.31047691] [0.90204887 0.16691192 0.81047691] [0.09795113 0.66691192 0.68952309] [0.78819639 0.81604213 0.10228399] [0.21180361 0.31604213 0.39771601] [0.21180361 0.18395787 0.89771601] [0.78819639 0.68395787 0.60228399]] cellpar = Cell([[5.170135433750235, -1.344592669244509e-18, -0.4685728721547329], [3.6841202938405964e-19, 4.906483442746991, -7.88291357576236e-18], [0.18627684164215028, -1.3449606191529305e-17, 9.025851384600227]]) forces = [[-5.20628853e-09 3.71121868e-10 8.18337339e-09] [ 5.20628853e-09 3.71121868e-10 -8.18337339e-09] [ 5.20628853e-09 -3.71121868e-10 -8.18337339e-09] [-5.20628853e-09 -3.71121868e-10 8.18337339e-09] [ 1.72272666e-09 2.86657057e-09 -1.57060704e-09] [-1.72272666e-09 2.86657057e-09 1.57060704e-09] [-1.72272666e-09 -2.86657057e-09 1.57060704e-09] [ 1.72272666e-09 -2.86657057e-09 -1.57060704e-09] [-4.02588725e-09 6.62136529e-09 -1.27024742e-09] [ 4.02588725e-09 6.62136529e-09 1.27024742e-09] [ 4.02588725e-09 -6.62136529e-09 1.27024742e-09] [-4.02588725e-09 -6.62136529e-09 -1.27024742e-09] [-2.68548811e-09 -2.01119888e-09 7.27125789e-09] [ 2.68548811e-09 -2.01119888e-09 -7.27125789e-09] [ 2.68548811e-09 2.01119888e-09 -7.27125789e-09] [-2.68548811e-09 2.01119888e-09 7.27125789e-09] [-2.38384422e-09 -5.84789280e-09 -3.66629359e-10] [ 2.38384422e-09 -5.84789280e-09 3.66629359e-10] [ 2.38384422e-09 5.84789280e-09 3.66629359e-10] [-2.38384422e-09 5.84789280e-09 -3.66629359e-10] [ 9.12650553e-10 6.24304812e-09 -2.85274263e-09] [-9.12650553e-10 6.24304812e-09 2.85274263e-09] [-9.12650553e-10 -6.24304812e-09 2.85274263e-09] [ 9.12650553e-10 -6.24304812e-09 -2.85274263e-09] [ 7.73045281e-10 -7.41395740e-09 1.57385624e-09] [-7.73045281e-10 -7.41395740e-09 -1.57385624e-09] [-7.73045281e-10 7.41395740e-09 -1.57385624e-09] [ 7.73045281e-10 7.41395740e-09 1.57385624e-09] [ 1.65788638e-09 -3.00333179e-09 -2.23603789e-09] [-1.65788638e-09 -3.00333179e-09 2.23603789e-09] [-1.65788638e-09 3.00333179e-09 2.23603789e-09] [ 1.65788638e-09 3.00333179e-09 -2.23603789e-09]] stress = [-5.79596945e-11 -4.92368843e-10 -1.55867675e-10 -9.68388876e-30 1.24315037e-10 -2.83390815e-29] energy per atom = -4.329306731029357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0